(1S,4S,5R,9R,10R,11S,13S,14S,16S)-10,16-dihydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid
PubChem CID: 101532856
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CCC13CC4CC(CC4C1)C23 |
| Np Classifier Class | Kaurane and Phyllocladane diterpenoids, Tetracyclic diterpenoids |
| Deep Smiles | OC=O)[C@]C)CCC[C@@][C@@H]6CC[C@][C@@]6O)[C@@H]C[C@H]C6)[C@@][C@H]7O))O5)C))))))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC13CC4CC(OC4C1)C23 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,4S,5R,9R,10R,11S,13S,14S,16S)-10,16-dihydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H30O5 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC13CC4CC(OC4C1)C23 |
| Inchi Key | SGRXKDSYPFTIOV-ZZITWBARSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | adenostemmoic acid f |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, COC |
| Compound Name | (1S,4S,5R,9R,10R,11S,13S,14S,16S)-10,16-dihydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H30O5/c1-16(15(22)23)6-4-7-17(2)12(16)5-8-19-10-11-9-13(20(17,19)24)25-18(11,3)14(19)21/h11-14,21,24H,4-10H2,1-3H3,(H,22,23)/t11-,12-,13+,14-,16-,17-,18+,19+,20-/m1/s1 |
| Smiles | C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@]2([C@@H]5C[C@H](C3)[C@@]([C@H]4O)(O5)C)O)C)C(=O)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 Adenostemma Lavenia (Plant) Rel Props:Reference:ISBN:9788172362089