Scopadulin
PubChem CID: 11385155
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| Compound Synonyms | Scopadulin, 129058-58-8, (1S,2S,6R,7R,8R,10R,12R,13R)-8-benzoyloxy-13-hydroxy-2,6,13-trimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid, (4alpha,5alpha,6beta,17alpha)-6-(Benzoyloxy)-17-hydroxy-4,17-dimethyl-9,15-cyclo-C,18-dinor-14,15-secoandrostane-4-carboxylic acid, 9,15-Cyclo-C,18-dinor-14,15-secoandrostane-4-carboxylic acid, 6-(benzoyloxy)-17-hydroxy-4,17-dimethyl-, (4alpha,5alpha,6beta,17alpha)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CC3CCCC2(C3)C2CCCCC12)C1CCCCC1 |
| Np Classifier Class | Podocarpane diterpenoids |
| Deep Smiles | O=Ccccccc6))))))O[C@@H]C[C@H]C[C@@H]C[C@@]5[C@@][C@@H]9[C@@]C)CCC6)))C=O)O))))C))CC[C@@]6C)O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CC2CC3CCCC2(C3)C2CCCCC12)C1CCCCC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 789.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,6R,7R,8R,10R,12R,13R)-8-benzoyloxy-13-hydroxy-2,6,13-trimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H36O5 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2CC3CCCC2(C3)C2CCCCC12)c1ccccc1 |
| Inchi Key | GXCQICDRLAVBPY-BDHNHABWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | scopadulin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CO, cC(=O)OC |
| Compound Name | Scopadulin |
| Exact Mass | 440.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 440.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H36O5/c1-24(23(29)30)10-7-11-25(2)21(24)20(32-22(28)17-8-5-4-6-9-17)15-18-14-19-16-27(18,25)13-12-26(19,3)31/h4-6,8-9,18-21,31H,7,10-16H2,1-3H3,(H,29,30)/t18-,19-,20-,21+,24-,25+,26-,27+/m1/s1 |
| Smiles | C[C@]1(CC[C@]23C[C@H]1C[C@@H]2C[C@H]([C@@H]4[C@@]3(CCC[C@@]4(C)C(=O)O)C)OC(=O)C5=CC=CC=C5)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Scoparia Dulcis (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042145