(1R,4S,5R,9R,10R,11S,13S)-10,11-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID: 21672519
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| Compound Synonyms | 130217-16-2, AKOS040763223 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC3C4CCCCC4CCC3(C2)C1C |
| Np Classifier Class | Kaurane and Phyllocladane diterpenoids |
| Deep Smiles | C=C[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 | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C2CCC3C4CCCCC4CCC3(C2)C1O |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,4S,5R,9R,10R,11S,13S)-10,11-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O5 |
| Scaffold Graph Node Bond Level | C=C1C(=O)C23CCC4CCCCC4C2CCC1C3 |
| Inchi Key | UVEPVLCUQGRNSH-WPUCUGSTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | adenostemmoic acid b |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(C)=O, CC(=O)O, CO |
| Compound Name | (1R,4S,5R,9R,10R,11S,13S)-10,11-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O5/c1-11-12-9-14(21)20(25)18(3)7-4-6-17(2,16(23)24)13(18)5-8-19(20,10-12)15(11)22/h12-14,21,25H,1,4-10H2,2-3H3,(H,23,24)/t12-,13-,14+,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(=C)C4=O)O)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