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Vomifoliol, (+)-

PubChem CID: 5280462

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Compound Synonyms Vomifoliol, 23526-45-6, (6S,9R)-vomifoliol, BLUMENOL A, (6S,9R)-6-hydroxy-3-oxo-alpha-ionol, Roseoside aglycon, (+)-Vomifoliol, (+/-)-Volifoliol, Vomifoliol, (+)-, (+/-)-Blumenol-A, CHEBI:49164, (4S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one, P86438KC5J, B7QV234K84, DTXSID601009964, (6S,7E,9R)-6,9-dihydroxy-4,7-megastigmadien-3-one, 50763-73-0, FEMA no. 4661, (4S,3R)-(E)-(+/-)-, (4S)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one, 2-Cyclohexen-1-one, 4-hydroxy-4-((1E,3R)-3-hydroxy-1-buten-1-yl)-3,5,5-trimethyl-, (4S)-, 2-Cyclohexen-1-one, 4-hydroxy-4-((1E,3R)-3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (4S)-, 2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (R*,S*-(E))-, 2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (S-(R*,S*-(E)))-, 4-Hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one, (4S,3R)-(E)-(+/-)-, (6S,9R)-6-HYDROXY-3-OXO-.ALPHA.-IONOL, 2-Cyclohexen-1-one, 4-hydroxy-4-((1E,3R)-3-hydroxy-1-buten-1-yl)-3,5,5-trimethyl-, (4S)-rel-, 2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (R*,S*-(E))-(+/-)-, (4S)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one, 2-CYCLOHEXEN-1-ONE, 4-HYDROXY-4-(3-HYDROXY-1-BUTENYL)-3,5,5-TRIMETHYL-, (+)-, (+-)-Vomifoliol, (+-)-Blumenol A, Vomifoliol, (+-)-, CHEBI:28258, UNII-B7QV234K84, UNII-P86438KC5J, (4S)-4-hydroxy-4-((1E,3R)-3-hydroxybut-1-en-1-yl)-3,5,5-trimethylcyclohex-2-en-1-one, (4S)-4-hydroxy-4-((1E,3R)-3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one, (4S)-4-hydroxy-4-((E,3R)-3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one, (+)-BLUMENOL A, CHEMBL463088, SCHEMBL1243896, DTXCID101436388, HY-N1077, (+-)-6-hydroxy-3-oxo-alpha-ionol, BDBM50463336, NSC805019, AKOS032948398, FS-9636, NSC-805019, 2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (+-)-, DA-59041, FV177947, CS-0016364, NS00122932, C01760, G14079, Q22911785, (S)-4-Hydroxy-4-((R,E)-3-hydroxybut-1-en-1-yl)-3,5,5-trimethylcyclohex-2-en-1-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 57.5
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCCCC1
Np Classifier Class Apocarotenoids(ε-)
Deep Smiles C[C@H]/C=C/[C@@]O)C=CC=O)CC6C)C)))))C)))))O
Heavy Atom Count 16.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CCCCC1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 352.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id Q16665, n.a., Q04206
Iupac Name (4S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT211
Xlogp 0.5
Gsk 4 400 Rule True
Molecular Formula C13H20O3
Scaffold Graph Node Bond Level O=C1C=CCCC1
Prediction Swissadme 1.0
Inchi Key KPQMCAKZRXOZLB-KOIHBYQTSA-N
Silicos It Class Soluble
Fcsp3 0.6153846153846154
Logs -2.043
Rotatable Bond Count 2.0
Logd 0.896
Synonyms (+)-vomifoliol, blumenol a, vomifoliol, vomifoliol (or) blumenol a
Esol Class Very soluble
Functional Groups C/C=C/C, CC(=O)C=C(C)C, CO
Compound Name Vomifoliol, (+)-
Prediction Hob Swissadme 1.0
Exact Mass 224.141
Formal Charge 0.0
Monoisotopic Mass 224.141
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 224.3
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Esol -1.4451599999999996
Inchi InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1
Smiles CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O)O)(C)C
Nring 1.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Apocarotenoids