Zeylasteral
PubChem CID: 11591321
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| Compound Synonyms | Zeylasteral, methyl (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-carboxylate, 87064-16-2, CHEMBL465485, SCHEMBL2400960, AKOS040734192, FS-7491 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12 |
| Deep Smiles | COC=O)[C@]C)CC[C@][C@@H]C6)[C@]C)CC[C@@]C=CC=O)cc6ccO)cc6C=O)))O))))))))[C@]6CC%10))C)))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 | 1020.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (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-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 6.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H38O6 |
| Scaffold Graph Node Bond Level | O=C1C=C2C(CCC3C2CCC2CCCCC23)c2ccccc21 |
| Inchi Key | HFOZJSCLBUTFCX-NLVUKCNFSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | zeylasteral |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)=O, cC(=O)C=C(C)C, cC=O, cO |
| Compound Name | Zeylasteral |
| Exact Mass | 494.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 494.6 |
| 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/C30H38O6/c1-26-7-8-27(2,25(35)36-6)15-22(26)30(5)12-10-28(3)18-13-20(33)24(34)17(16-31)23(18)19(32)14-21(28)29(30,4)11-9-26/h13-14,16,22,33-34H,7-12,15H2,1-6H3/t22-,26-,27-,28+,29-,30+/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)OC |
| 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 Celastrus Paniculatus (Plant) Rel Props:Reference:ISBN:9788190648912 - 2. Outgoing r'ship
FOUND_INto/from Kokoona Zeylanica (Plant) Rel Props:Reference:ISBN:9788172362461