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Dehydrovomifoliol

PubChem CID: 688492

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Compound Synonyms Dehydrovomifoliol, (+)-Dehydrovomifoliol, (6S)-dehydrovomifoliol, 39763-33-2, (+)-(S)-Dehydrovomifoliol, Dehydrovomifoliol, (S)-, Dehydrovomifoliol, (+)-, (6S)-6-hydroxy-3-oxo-alpha-ionone, 3J9E6P8K84, 15764-81-5, (S)-(+)-Dehydrovomifoliol, (4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one, UNII-3J9E6P8K84, CHEBI:4372, (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one, (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-enyl]cyclohex-2-en-1-one, (4S)-4-Hydroxy-3,5,5-trimethyl-4-((1E)-3-oxo-1-buten-1-yl)-2-cyclohexen-1-one, 2-Cyclohexen-1-one, 4-hydroxy-3,5,5-trimethyl-4-(3-oxo-1-butenyl)-, (S-(E))-, (S,E)-4-Hydroxy-3,5,5-trimethyl-4-(3-oxobut-1-en-1-yl)cyclohex-2-enone, 1-HYDROXY-4-KETO-2-IONONE, (6R)-6-hydroxy-3-oxo-alpha-ionone, 2-Cyclohexen-1-one, 4-hydroxy-3,5,5-trimethyl-4-(3-oxo-1-butenyl)-, [S-(E)]-, C02533, CHEMBL461278, SCHEMBL15994623, JJRYPZMXNLLZFH-URWSZGRFSA-N, AKOS040761599, LMPR0103050009, DA-52418, DA-59430, FS-10664, HY-137996, CS-0143573, G88957, Q27106358, (4S)-4-hydroxy-3,5,5-trimethyl-4-[(Z)-3-oxobut-1-enyl]cyclohex-2-en-1-one, (4S)-4-Hydroxy-3,5,5-trimethyl-4-[3-oxobut-1-en-1-yl]cyclohex-2-en-1-one, 2-Cyclohexen-1-one, 4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxo-1-buten-1-yl]-, (4S)-, 2-Cyclohexen-1-one, 4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxo-1-butenyl]-, (4S)-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 54.4
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCCCC1
Np Classifier Class Apocarotenoids(ε-)
Deep Smiles CC=O)/C=C/[C@@]O)C=CC=O)CC6C)C)))))C
Heavy Atom Count 16.0
Classyfire Class Prenol lipids
Description (+)-dehydrovomifoliol, also known as (6s)-6-hydroxy-3-oxo-alpha-ionone, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Thus, (+)-dehydrovomifoliol is considered to be an isoprenoid lipid molecule (+)-dehydrovomifoliol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (+)-dehydrovomifoliol can be found in rice, which makes (+)-dehydrovomifoliol a potential biomarker for the consumption of this food product.
Scaffold Graph Node Level OC1CCCCC1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 388.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 0.5
Superclass Lipids and lipid-like molecules
Subclass Sesquiterpenoids
Gsk 4 400 Rule True
Molecular Formula C13H18O3
Scaffold Graph Node Bond Level O=C1C=CCCC1
Prediction Swissadme 1.0
Inchi Key JJRYPZMXNLLZFH-URWSZGRFSA-N
Silicos It Class Soluble
Fcsp3 0.5384615384615384
Logs -2.5
Rotatable Bond Count 2.0
Logd 1.321
Synonyms (4S)-4-Hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-enyl]cyclohex-2-en-1-one, (6R)-6-Hydroxy-3-oxo-alpha-ionone, (6S)-6-Hydroxy-3-oxo-alpha-ionone, Dehydrovomifoliol, (6R)-6-Hydroxy-3-oxo-a-ionone, (6R)-6-Hydroxy-3-oxo-α-ionone, (6S)-6-Hydroxy-3-oxo-a-ionone, (6S)-6-Hydroxy-3-oxo-α-ionone, (+)-dehydrovomifoliol, 6-hydroxy-3-oxo-alpha-ionone, dehydrovomifoliol, dehydrovomifoliol (7-hydroxy-3-oxo-α-ionone)
Esol Class Very soluble
Functional Groups CC(=O)/C=C/C, CC(=O)C=C(C)C, CO
Compound Name Dehydrovomifoliol
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 222.126
Formal Charge 0.0
Monoisotopic Mass 222.126
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 222.28
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aliphatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -1.4011608
Inchi InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m1/s1
Smiles CC1=CC(=O)CC([C@]1(/C=C/C(=O)C)O)(C)C
Nring 1.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Sesquiterpenoids
Np Classifier Superclass Apocarotenoids