Showing Compound Cytochalasin Ppho (FDB014041)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:03 UTC

Update date

2018-05-29 01:09:21 UTC

Primary ID

FDB014041

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Cytochalasin Ppho

Description

Cytochalasin Ppho belongs to the class of organic compounds known as cytochalasans. These are fungal metabolites structurally characterized by the presence of an isoindolone nucleus fused to a macrocyclic ring, which can either a lactone, as in cytochalasin B, a carbonate, as in cytochalasin E, or a carbocycle, as in cytochalasin D, H, and K. Based on a literature review very few articles have been published on Cytochalasin Ppho.

CAS Number

108050-27-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
3-Benzyl-1,5,6,12-tetrahydroxy-4,5,10,12-tetramethyl-3H,4H,5H,6H,6ah,9H,10H,11H,12H,15H,15BH-cycloundeca[e]isoindol-15-yl acetic acid	Generator
Cytochalasin p?	HMDB
Cytochalasin P?	db_source
Cytochalasin Ppho	db_source

Showing 1 to 4 of 4 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	3.17	ALOGPS
logP	2.56	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.37	ChemAxon
pKa (Strongest Basic)	-0.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.09 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	142.71 m³·mol⁻¹	ChemAxon
Polarizability	56.14 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C30H41NO6

IUPAC name

3-benzyl-5,6,12-trihydroxy-4,5,10,12-tetramethyl-1-oxo-1H,2H,3H,4H,5H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate

InChI Identifier

InChI=1S/C30H41NO6/c1-18-10-9-13-22-26(33)29(5,36)19(2)25-23(16-21-11-7-6-8-12-21)31-27(34)30(22,25)24(37-20(3)32)14-15-28(4,35)17-18/h6-9,11-15,18-19,22-26,33,35-36H,10,16-17H2,1-5H3,(H,31,34)/b13-9+,15-14-

InChI Key

AVASIWUXPVFFGK-WISUYLHISA-N

Isomeric SMILES

CC1C2C(CC3=CC=CC=C3)NC(=O)C22C(\C=C\CC(C)CC(C)(O)\C=C/C2OC(C)=O)C(O)C1(C)O

Average Molecular Weight

511.6496

Monoisotopic Molecular Weight

511.293388049

Classification

Description

Belongs to the class of organic compounds known as cytochalasans. These are fungal metabolites structurally characterized by the presence of an isoindolone nucleus fused to a macrocyclic ring, which can either a lactone, as in cytochalasin B, a carbonate, as in cytochalasin E, or a carbocycle, as in cytochalasin D, H, and K.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Cytochalasans

Sub Class

Not Available

Direct Parent

Cytochalasans

Alternative Parents

Substituents

Carbocyclic cytochalasan skeleton
Cytochalasan
Isoindolone
Isoindoline
Isoindole
Isoindole or derivatives
Monocyclic benzene moiety
Benzenoid
Pyrrolidone
2-pyrrolidone
Cyclic alcohol
Pyrrolidine
Tertiary alcohol
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Polyol
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Alcohol
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Food

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 70.42%; H 8.08%; N 2.74%; O 18.76%	DFC
Melting Point	Mp 117-118°	DFC
Optical Rotation	[a]D -116 (MeOH)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Cytochalasin Ppho, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-7002900000-51e4fa15e91adb101a04	Spectrum
Predicted GC-MS	Cytochalasin Ppho, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9000084000-9518e6c908c592c6c440	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-0000920000-0899e5d2f7e5e5438b3a	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ufu-1000900000-5770a8139f3375bcddbb	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfu-7901400000-1bb0bc8c34d01cb13b63	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1000960000-dd30fa956aa90ce81b6b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fr6-3000910000-2abda754484bea7787d5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9025500000-c97feedf93ecb280d0a8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000x-0000910000-fbc9b5d222f18058932f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-003u-0000900000-9d28e1a5afcdd73d5ca8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-1008900000-ab5aa3e3cc85295a64d4	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bt9-9000070000-b01b8e88699403d6b008	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-992edd9a671914fdaa4a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9002300000-9eebe75a11d1ab05bd4e	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

6442847

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35368

CRC / DFC (Dictionary of Food Compounds) ID

LDQ93-P:JMW21-L

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00011347

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Cytochalasin Ppho (FDB014041)

Structure for FDB014041 (Cytochalasin Ppho)