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Agatholal

PubChem CID: 15559800

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Compound Synonyms Agatholal, 3650-31-5, 17990-11-3, Contortolal, (1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde, (1S,8aalpha)-Decahydro-5beta-(5-hydroxy-3-methyl-3-pentenyl)-1,4abeta-dimethyl-6-methylene-1-naphthalenecarbal, AKOS040761319, FS-9810, CS-0023392, Labda-8(20),13-dien-19-al, 15-hydroxy- gatholal
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CCCCC2C1
Np Classifier Class Labdane diterpenoids, Norlabdane diterpenoids
Deep Smiles OC/C=C/CC[C@H]C=C)CC[C@@H][C@]6C)CCC[C@]6C)C=O))))))))))))))C
Heavy Atom Count 22.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level CC1CCC2CCCCC2C1
Classyfire Subclass Diterpenoids
Isotope Atom Count 0.0
Molecular Complexity 464.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.5
Gsk 4 400 Rule False
Molecular Formula C20H32O2
Scaffold Graph Node Bond Level C=C1CCC2CCCCC2C1
Prediction Swissadme 1.0
Inchi Key FSLWKIHHQUNBQK-AKZLODSSSA-N
Silicos It Class Moderately soluble
Fcsp3 0.75
Logs -5.47
Rotatable Bond Count 5.0
Logd 3.996
Synonyms agatholal
Esol Class Moderately soluble
Functional Groups C/C=C(/C)C, C=C(C)C, CC=O, CO
Compound Name Agatholal
Prediction Hob Swissadme 1.0
Exact Mass 304.24
Formal Charge 0.0
Monoisotopic Mass 304.24
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 304.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Esol -4.2516388
Inchi InChI=1S/C20H32O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h10,14,17-18,21H,2,5-9,11-13H2,1,3-4H3/b15-10+/t17-,18-,19+,20+/m0/s1
Smiles C/C(=C\CO)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C=O)C
Nring 4.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Diterpenoids