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15-Hydroxydehydroabietic Acid

PubChem CID: 14487943

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Compound Synonyms 15-hydroxydehydroabietic acid, 54113-95-0, SJT5EC4FM4, 15-HYDROXYDEHYDROABIETICACID, 15-Hydroxydehydroabietic-acid, 15-Hydroxydehydroabieta-18-oic acid, (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid, CHEMBL598566, (1R,4aS,10aR)-7-(1-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid, (1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-Octahydro-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-1-phenanthrenecarboxylic acid, 1-PHENANTHRENECARBOXYLIC ACID, 1,2,3,4,4A,9,10,10A-OCTAHYDRO-7-(1-HYDROXY-1-METHYLETHYL)-1,4A-DIMETHYL-, (1R-(1.ALPHA.,4A.BETA.,10A.ALPHA.))-, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-, (1R-(1alpha,4abeta,10aalpha))-, 15-Hydroxydehydroabietate, UNII-SJT5EC4FM4, 15-hydrooxydehydroabietic acid, DTXSID201307837, HY-N1589, BDBM50465338, 15-HYDROXY-DEHYDROABIETIC ACID, AKOS032948557, FS-9997, DA-69487, CS-0017237, D85163, 15-Hydroxydehydroabietic acid, >=95% (LC/MS-ELSD), 15-Hydroxyabieta-8(14),9(11),12-trien-18-oic acid, 1-Phenanthrenecarboxylic acid,1,2,3,4,4a,9,10,10a-octahydro-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-, [1R-(1,4a,10a)]-
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 C1CCC2C(C1)CCC1CCCCC12
Np Classifier Class Podocarpane diterpenoids
Deep Smiles OC=O)[C@]C)CCC[C@][C@H]6CCcc6cccc6)CO)C)C))))))))))C
Heavy Atom Count 23.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2C(C1)CCC1CCCCC12
Classyfire Subclass Diterpenoids
Isotope Atom Count 0.0
Molecular Complexity 485.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Uniprot Id n.a., Q15046, P52333
Iupac Name (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT3174
Xlogp 4.2
Gsk 4 400 Rule False
Molecular Formula C20H28O3
Scaffold Graph Node Bond Level c1ccc2c(c1)CCC1CCCCC21
Prediction Swissadme 1.0
Inchi Key ILQLITDRYFHAGM-NSISKUIASA-N
Silicos It Class Moderately soluble
Fcsp3 0.65
Logs -3.634
Rotatable Bond Count 2.0
Logd 2.291
Synonyms 15-hydroxydehydroabietic acid
Esol Class Soluble
Functional Groups CC(=O)O, CO
Compound Name 15-Hydroxydehydroabietic Acid
Prediction Hob Swissadme 1.0
Exact Mass 316.204
Formal Charge 0.0
Monoisotopic Mass 316.204
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 316.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.9923776782608695
Inchi InChI=1S/C20H28O3/c1-18(2,23)14-7-8-15-13(12-14)6-9-16-19(15,3)10-5-11-20(16,4)17(21)22/h7-8,12,16,23H,5-6,9-11H2,1-4H3,(H,21,22)/t16-,19-,20-/m1/s1
Smiles C[C@]12CCC[C@@]([C@@H]1CCC3=C2C=CC(=C3)C(C)(C)O)(C)C(=O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Diterpenoids