(1R,4S,5R,9R,10R,11S,13S,14S)-10,11,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID: 23260144
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| Compound Synonyms | 130217-22-0, AKOS040762800 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC3C4CCCCC4CCC13C2 |
| Np Classifier Class | Kaurane and Phyllocladane diterpenoids |
| Deep Smiles | OC[C@@]O)[C@@H]C[C@@H][C@@][C@]C7=O))C6)CC[C@H][C@@]6C)CCC[C@@]6C)C=O)O)))))))))))O))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCC3C4CCCCC4CCC13C2 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,4S,5R,9R,10R,11S,13S,14S)-10,11,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H30O7 |
| Scaffold Graph Node Bond Level | O=C1CC2CCC3C4CCCCC4CCC13C2 |
| Inchi Key | DPPVSQWFKIAOLU-SRAADMLKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | adenostemmoic acid e |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CC(C)=O, CO |
| Compound Name | (1R,4S,5R,9R,10R,11S,13S,14S)-10,11,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Exact Mass | 382.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 382.4 |
| 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/C20H30O7/c1-16(15(24)25)5-3-6-17(2)12(16)4-7-18-9-11(8-13(22)20(17,18)27)19(26,10-21)14(18)23/h11-13,21-22,26-27H,3-10H2,1-2H3,(H,24,25)/t11-,12-,13+,16-,17-,18+,19-,20-/m1/s1 |
| Smiles | C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@]2([C@H](C[C@H](C3)[C@@](C4=O)(CO)O)O)O)C)C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Adenostemma Lavenia (Plant) Rel Props:Reference:ISBN:9788172362089