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Showing Compound 15beta,19-ent-Dihydroxy-7-trachylobanone (FDB018506)

Record Information
Version1.0
Creation date2010-04-08 22:13:45 UTC
Update date2019-11-26 03:16:15 UTC
Primary IDFDB018506
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name15beta,19-ent-Dihydroxy-7-trachylobanone
Description(ent-15beta)-15,19-Dihydroxy-7-trachylobanone belongs to the class of organic compounds known as kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D. Based on a literature review a small amount of articles have been published on (ent-15beta)-15,19-Dihydroxy-7-trachylobanone.
CAS Number137648-01-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.07 g/LALOGPS
logP2.13ALOGPS
logP2.18ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)14.12ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity87.72 m³·mol⁻¹ChemAxon
Polarizability36.25 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H30O3
IUPAC name16-hydroxy-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.0¹,¹⁰.0⁴,⁹.0¹²,¹⁴]hexadecan-2-one
InChI IdentifierInChI=1S/C20H30O3/c1-17(10-21)5-4-6-18(2)13(17)8-15(22)20-9-12-11(7-14(18)20)19(12,3)16(20)23/h11-14,16,21,23H,4-10H2,1-3H3
InChI KeySSTASBUCOHAYRJ-UHFFFAOYSA-N
Isomeric SMILESCC12C3CC4(C1O)C(CC23)C1(C)CCCC(C)(CO)C1CC4=O
Average Molecular Weight318.4504
Monoisotopic Molecular Weight318.219494826
Classification
Description Belongs to the class of organic compounds known as kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentKaurane diterpenoids
Alternative Parents
Substituents
  • Kaurane diterpenoid
  • Villanovane, atisane, trachylobane or helvifulvane diterpenoid
  • Atisane diterpenoid
  • Alkaloid or derivatives
  • Cyclic alcohol
  • Secondary alcohol
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS15beta,19-ent-Dihydroxy-7-trachylobanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ue9-1963000000-ddd3b7d8bac97a724563Spectrum
Predicted GC-MS15beta,19-ent-Dihydroxy-7-trachylobanone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01xt-5182900000-9cf9694abe19031e84e0Spectrum
Predicted GC-MS15beta,19-ent-Dihydroxy-7-trachylobanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxr-0039000000-eaa2e87c7455613325b72016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-1297000000-55ed954fd3c32eab8c592016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00l6-6490000000-9876d514ec6d96f259a32016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0059000000-645fc2c89b4f5f1876d02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-0094000000-c6fc0b0d0b443daf12992016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-5191000000-4f4ee0c12aa6027b03ad2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-062ad2a35e11d303cf232021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0009000000-062ad2a35e11d303cf232021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0019000000-ab03c918928dcda961312021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gbi-0049000000-38b89b1c6158c570ac622021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gbi-0955000000-a020c69ed7aef93ee58f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-3900000000-e9bc4240346f8bc637522021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39012
CRC / DFC (Dictionary of Food Compounds) IDLLG33-D:LLG34-E
EAFUS IDNot Available
Dr. Duke IDNot Available
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 IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
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