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trans-Communic acid

PubChem CID: 637125

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Compound Synonyms Communic Acid, trans-Communic acid, 2761-77-5, Communic acid, (E)-, SER34Y2ER9, Communic acid, (+)-(E)-, 10178-32-2, 1231-35-2, UNII-SER34Y2ER9, (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid, Labda-8(20),12,14-trien-19-oic acid, (E)-, (1S,4aR,5S,8aR)-Decahydro-1,4a-dimethyl-6-methylene-5-((2E)-3-methyl-2,4-pentadien-1-yl)-1-naphthalenecarboxylic acid, 1-Naphthalenecarboxylic acid, decahydro-1,4a-dimethyl-6-methylene-5-((2E)-3-methyl-2,4-pentadien-1-yl)-, (1S,4aR,5S,8aR)-, (+)-Communic acid, 1-Naphthalenecarboxylic acid, decahydro-1,4a-dimethyl-6-methylene-5-(3-methyl-2,4-pentadienyl)-, (1S,4aR,5S,8aR)-, CHEMBL498097, SCHEMBL2406902, HY-N3612A, DTXSID20348411, HY-N3612, AKOS040736447, FS-9702, DA-58700, CS-0023937
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 C=C/C=C/C[C@H]C=C)CC[C@@H][C@]6C)CCC[C@]6C)C=O)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 516.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 5.7
Gsk 4 400 Rule False
Molecular Formula C20H30O2
Scaffold Graph Node Bond Level C=C1CCC2CCCCC2C1
Prediction Swissadme 0.0
Inchi Key YGBZFOQXPOGACY-VWVSFFKRSA-N
Silicos It Class Moderately soluble
Fcsp3 0.65
Logs -4.211
Rotatable Bond Count 4.0
Logd 3.66
Synonyms communic acid
Esol Class Moderately soluble
Functional Groups C=C(C)C, C=C/C(C)=C/C, CC(=O)O
Compound Name trans-Communic acid
Prediction Hob Swissadme 0.0
Exact Mass 302.225
Formal Charge 0.0
Monoisotopic Mass 302.225
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 302.5
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 -5.0485396
Inchi InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8,16-17H,1,3,7,9-13H2,2,4-5H3,(H,21,22)/b14-8+/t16-,17+,19+,20-/m0/s1
Smiles C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C)/C=C
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Diterpenoids