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Showing Compound Cincassiol B (FDB015809)

Record Information
Version1.0
Creation date2010-04-08 22:12:04 UTC
Update date2019-11-26 03:12:15 UTC
Primary IDFDB015809
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCincassiol B
DescriptionCincassiol B belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Cincassiol B is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number73599-13-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1, 5-Methylene-3,7-dinitroso-1,3,5,7-tetraazacyclooctaneHMDB
1,5-Endomethylene-3,7-dinitroso-1,3,5,7-tetraazacyclooctaneHMDB
1,5-Methylene-3,7-dinitroso-1,3,5,7-tetraazacyclooctaneHMDB
3, 7-Di-N-nitrosopentamethylenetetramineHMDB
3,4-Di-N-nitrosopentamethylenetetramineHMDB
3,7-Di-N-nitrosopentamethylenetetramineHMDB
3,7-Dinitroso-1,3,5, 7-tetraazabicyclo(3,3,1)nonaneHMDB
3,7-Dinitroso-1,3,5,7-tetraazabicyclo-(3,3,1)-nonaneHMDB
3,7-Dinitroso-1,3,5,7-tetraazabicyclo(3,3,1)nonaneHMDB
3,7-Dinitroso-1,3,5,7-tetraazabicyclo(3.3.1)nonaneHMDB
3,7-Dinitroso-1,3,5,7-tetraazabicyclo[3.3.1]nonaneHMDB
Aceto dnpt 100HMDB
Aceto dnpt 40HMDB
Aceto dnpt 80HMDB
Cellmic a 80HMDB
Celmike aHMDB
Chempor N 90HMDB
Chempor PC 65HMDB
CHKHZ 18HMDB
CHKHZ-18HMDB
Cincassiol Bdb_source
Di-N-nitrosopentamethylenetetramineHMDB
Dinitroso-pentamethylenetetramineHMDB
DinitrosopentamethenetetramineHMDB
Dinitrosopentamethylene tetramineHMDB
DinitrosopentamethylenetetraamineHMDB
DinitrosopentamethylenetetramineHMDB
DipentaxHMDB
DnmptHMDB
DnpmtHMDB
DNPTHMDB
Khempor N 90HMDB
MicroporHMDB
Mikrofor NHMDB
N, N-DinitrosopentamethylenetetramineHMDB
N, N'-dinitrosopentamethylenetetramineHMDB
N,N-DinitrosopentamethylenetetramineHMDB
N,N'-dinitrosopenta-methylenetetramine, pureHMDB
N,N'-dinitrosopentamethylenetetramineHMDB
N(1),N(3)-DinitrosopentamethylenetetramineHMDB
OPEXHMDB
Opex 80HMDB
Opex 93HMDB
Porofor chkhc-18HMDB
Porofor chkhz-18HMDB
Porofor dno/fHMDB
Porophor bHMDB
Porotor dno/fHMDB
Ryanodol; 3-Deoxy, 19-hydroxydb_source
Unicel 100HMDB
Unicel ndHMDB
Unicel ndxHMDB
Unicel-ndHMDB
Vulcacel b-40HMDB
Vulcacel bnHMDB
Vulcacel bn 94HMDB
Predicted Properties
PropertyValueSource
Water Solubility49.3 g/LALOGPS
logP-0.77ALOGPS
logP-2.1ChemAxon
logS-0.91ALOGPS
pKa (Strongest Acidic)11.32ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area150.84 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity95.34 m³·mol⁻¹ChemAxon
Polarizability51.22 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H32O8
IUPAC name(1R,2R,3S,6S,7R,10R,11S,13R,14R)-11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0^{1,6}.0^{7,13}.0^{10,14}]pentadecane-2,6,9,11,13,14-hexol
InChI IdentifierInChI=1S/C20H32O8/c1-10-5-6-16(24)13(3)8-18(26)14(4)15(23,11(2)7-21)9-17(13,25)20(14,27)19(16,28-18)12(10)22/h10-12,21-27H,5-9H2,1-4H3/t10-,11?,12+,13-,14-,15-,16-,17+,18?,19+,20+/m0/s1
InChI KeyLIGPZBKBGCJTGC-ZBTYPRQGSA-N
Isomeric SMILESCC(CO)[C@@]1(O)C[C@@]2(O)[C@@]3(C)CC4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]14C
Average Molecular Weight400.4633
Monoisotopic Molecular Weight400.209718
Classification
Description Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentDiterpenoids
Alternative Parents
Substituents
  • Ryanodane diterpenoid
  • Diterpenoid
  • Oxepane
  • Oxane
  • Monosaccharide
  • Tetrahydrofuran
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical statesolid
Physical DescriptionPowderCCD
Mass CompositionC 59.98%; H 8.05%; O 31.96%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]17D +22.7 (c, 0.44 in MeOH)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-0009200000-36a92cb15feaaddd7c4b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0159-2009000000-90f7f9558c4887d95fd92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-5009000000-47c37f5f1a9d54c63d752016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-e3061d4c9e6458c61f4f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fsj-1009000000-93cdb920b378f6ed2e152016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udl-4029000000-19b67aefefed49da11e32016-08-03View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC17648
Pubchem Compound ID78070845
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36855
CRC / DFC (Dictionary of Food Compounds) IDLXL43-L:KJL63-M
EAFUS IDNot Available
Dr. Duke IDCINCASSIOL-B
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSJWM27-L:KJL63-M
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).