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Demethylzeylasterone

PubChem CID: 10391130

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Compound Synonyms demethylzeylasterone, CHEMBL465251, (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2,9-dicarboxylic acid, BDBM50250932, 87064-40-2
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 132.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12
Np Classifier Class Podocarpane diterpenoids
Deep Smiles O=CC=C[C@@]cc6cC=O)O))cO)cc6)O))))))C)CC[C@@][C@]6C)CC[C@@][C@H]6C[C@]CC6))C)C=O)O)))))C)))))C
Heavy Atom Count 36.0
Classyfire Class Phenanthrenes and derivatives
Scaffold Graph Node Level OC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12
Isotope Atom Count 0.0
Molecular Complexity 1050.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Uniprot Id P11388
Iupac Name (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2,9-dicarboxylic acid
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Benzenoids
Target Id NPT1044
Xlogp 6.3
Gsk 4 400 Rule False
Molecular Formula C29H36O7
Scaffold Graph Node Bond Level O=C1C=C2C(CCC3C2CCC2CCCCC23)c2ccccc21
Prediction Swissadme 0.0
Inchi Key IGEUWSSSLAVCIX-GPQUBRLFSA-N
Silicos It Class Moderately soluble
Fcsp3 0.6206896551724138
Logs -3.419
Rotatable Bond Count 2.0
Logd 1.921
Synonyms demethylzeylasterone
Esol Class Poorly soluble
Functional Groups CC(=O)O, cC(=O)C=C(C)C, cC(=O)O, cO
Compound Name Demethylzeylasterone
Prediction Hob Swissadme 0.0
Exact Mass 496.246
Formal Charge 0.0
Monoisotopic Mass 496.246
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 496.6
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -6.8666533333333355
Inchi InChI=1S/C29H36O7/c1-25-6-7-26(2,24(35)36)14-19(25)29(5)11-9-27(3)15-12-17(31)22(32)21(23(33)34)20(15)16(30)13-18(27)28(29,4)10-8-25/h12-13,19,31-32H,6-11,14H2,1-5H3,(H,33,34)(H,35,36)/t19-,25-,26-,27+,28-,29+/m1/s1
Smiles C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@]4(C5=CC(=C(C(=C5C(=O)C=C4[C@]3(CC2)C)C(=O)O)O)O)C)C)(C)C(=O)O
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Diterpenoids

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  • 23. Outgoing r'ship FOUND_IN to/from Kokoona Zeylanica (Plant) Rel Props:Source_db:npass_chem_all
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  • 36. Outgoing r'ship FOUND_IN to/from Litsea Gracilipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 66. Outgoing r'ship FOUND_IN to/from Sageretia Thea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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