Identification

PhytoHub ID
PHUB000009
Name
Ineketone
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
318.457
Monoisotopic Mass
318.219494826
Chemical Formula
C20H30O3
IUPAC Name
ineketone
InChI Key
BWRPYSJNBVBIRP-FLFBIERCSA-N
InChI Identifier
InChI=1S/C20H30O3/c1-6-18(4)10-13-14(21)11-20(23)15(8-7-9-17(20,2)3)19(13,5)16(22)12-18/h6,10,15-16,22-23H,1,7-9,11-12H2,2-5H3/t15-,16-,18-,19+,20+/m0/s1
SMILES
CC1(C)CCC[[email protected]]2[[email protected]]3(C)[[email protected]@H](O)C[[email protected]@](C)(C=C)C=C3C(=O)C[[email protected]]12O
Structure

Calculated Properties

Solubility (ALOGPS)
4.91e-02 g/l
LogS (ALOGPS)
-3.81
LogP (ALOGPS)
2.71
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
57.53
Refractivity
92.12339999999999
Polarizability
36.36655875958781
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.982101612782304
pKa (strongest acidic)
13.868547209043157
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
Terpenoids
Class
Diterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Diterpenoids
Direct Parent Name
Diterpenoids
Alternative Parent Names
["Cyclic alcohols and derivatives", "Hydrocarbon derivatives", "Hydrophenanthrenes", "Ketones", "Organic oxides", "Secondary alcohols", "Tertiary alcohols"]
External Descriptor Annotations
["Diterpenoids (C20)", "phenanthrenes"]
Substituent Names
["Alcohol", "Aliphatic homopolycyclic compound", "Carbonyl group", "Cyclic alcohol", "Diterpenoid", "Hydrocarbon derivative", "Hydrophenanthrene", "Ketone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenanthrene", "Secondary alcohol", "Tertiary alcohol"]

Spectra

Record IDSourceDescriptionView
JP010664MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
RiceCereals and cereal products PublicationsShow

Metabolism

No metabolism information available

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