Demethylzeylasteral
PubChem CID: 10322911
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| Compound Synonyms | Demethylzeylasteral, 107316-88-1, Demethylzeylasteral (T-96), (2R,4aS,6aR,6aS,14aS,14bR)-9-formyl-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid, CHEBI:132314, (2R,4aS,6aS,12bR,14aS,14bR)-9-formyl-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-8-oxo-1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid, (20a)-2,3-Dihydroxy-6,23-dioxo-D:A-friedo-24-noroleana-1,3,5(10),7-tetraen-29-oic Acid, (9ss,13a,14ss,20a)-2,3-Dihydroxy-9,13-dimethyl-6,23-dioxo-24,25,26-trinoroleana-1,3,5(10),7-tetraen-29-oic Acid, TZ 93, , T-96 Compound, Demethylzeylasteral (Standard), CHEMBL3949551, SCHEMBL22861859, HY-N0587R, DTXSID901315726, TZ 93, TZ-93, HY-N0587, AKOS037514620, CCG-269553, FD73925, AC-34606, BS-14299, CS-0009121, (2R,4AS,6AS,12BR,14AS,14BR)-9-FORMYL-10,11-DIHYDROXY-2,4A,6A,12B,14A-PENTAMETHYL-8-OXO-1,3,4,5,6,13,14,14B-OCTAHYDROPICENE-2-CARBOXYLIC ACID |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12 |
| Deep Smiles | O=CccO)cO)ccc6C=O)C=C[C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6C[C@]CC6))C)C=O)O)))))C)))))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | OC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,4aS,6aR,6aS,14aS,14bR)-9-formyl-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 6.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H36O6 |
| Scaffold Graph Node Bond Level | O=C1C=C2C(CCC3C2CCC2CCCCC23)c2ccccc21 |
| Inchi Key | ZDZSFWLPCFRASW-CPISFEQASA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | demethylzeylasteral |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, cC(=O)C=C(C)C, cC=O, cO |
| Compound Name | Demethylzeylasteral |
| Exact Mass | 480.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 480.6 |
| 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 |
| Inchi | InChI=1S/C29H36O6/c1-25-6-7-26(2,24(34)35)14-21(25)29(5)11-9-27(3)17-12-19(32)23(33)16(15-30)22(17)18(31)13-20(27)28(29,4)10-8-25/h12-13,15,21,32-33H,6-11,14H2,1-5H3,(H,34,35)/t21-,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)C)C)(C)C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Kokoona Zeylanica (Plant) Rel Props:Reference:ISBN:9788172362461