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Diterpenoid SP-II

PubChem CID: 442023

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Compound Synonyms Diterpenoid SP-II, 3301-61-9, ent-16beta,17-Dihydroxy-19-kauraic acid, ent-16beta,17-Dihydroxykauran-19-oic acid, ent-16, A,17-Dihydroxykauran-19-oic acid, (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid, ent-16beta,17-Dihydroxy-19-kauranoic acid, C09087, Kauran-18-oic acid, 16,17-dihydroxy-, E-16.alpha.,17-Dihydroxykauran-19-oic acid, hydroxy-(hydroxymethyl)-dimethyl-[?]carboxylic acid, CHEBI:4661, DTXSID60331721, 74365-74-5, HY-N3814, AKOS032948609, FS-9761, ent-16,17-Dihydroxykauran-19-oic acid, DA-63214, CS-0024268, 16beta,17-dihydroxy-ent-kauran-19-oic acid, Q27106432
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 77.8
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC13CCC(CCC21)C3
Np Classifier Class Kaurane and Phyllocladane diterpenoids, Norkaurane diterpenoids
Deep Smiles OC[C@@]O)C[C@]C[C@H]5CC[C@H]6[C@][C@H]CC%10))[C@@]C)CCC6)))C=O)O))))C
Heavy Atom Count 24.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2C(C1)CCC13CCC(CCC21)C3
Classyfire Subclass Diterpenoids
Isotope Atom Count 0.0
Molecular Complexity 562.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.4
Gsk 4 400 Rule True
Molecular Formula C20H32O4
Scaffold Graph Node Bond Level C1CCC2C(C1)CCC13CCC(CCC21)C3
Prediction Swissadme 1.0
Inchi Key MRBLTWPEPGRXQN-INIPNLRTSA-N
Silicos It Class Soluble
Fcsp3 0.95
Logs -3.174
Rotatable Bond Count 2.0
Logd 1.956
Synonyms 17-dihydroxykauran-19-oic acid
Esol Class Soluble
Functional Groups CC(=O)O, CO
Compound Name Diterpenoid SP-II
Prediction Hob Swissadme 1.0
Exact Mass 336.23
Formal Charge 0.0
Monoisotopic Mass 336.23
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 336.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.805576800000001
Inchi InChI=1S/C20H32O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15+,17-,18-,19+,20+/m1/s1
Smiles C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)(C)C(=O)O
Nring 4.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Diterpenoids