Pododacric acid
PubChem CID: 20055005
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| Compound Synonyms | Pododacric acid, Pododacric acid [MI], UNII-BP3MU3VH64, BP3MU3VH64, 32630-75-4, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-6-hydroxy-7-(2-hydroxy-1-(hydroxymethyl)ethyl)-1,4a-dimethyl-, (1S,4aS,10aR)-, Pododacrate, SCHEMBL6259124, Q27274782, (1S,4aS,10aR)-7-(1,3-dihydroxypropan-2-yl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Podocarpane diterpenoids |
| Deep Smiles | OCCcccCC[C@@H][C@]c6cc%10O))))C)CCC[C@]6C)C=O)O)))))))))))))CO |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4aS,10aR)-7-(1,3-dihydroxypropan-2-yl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCC1CCCCC21 |
| Inchi Key | DARXGOKMAVGSTE-RLLQIKCJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | pododacric acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, cO |
| Compound Name | Pododacric 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O5/c1-19-6-3-7-20(2,18(24)25)17(19)5-4-12-8-14(13(10-21)11-22)16(23)9-15(12)19/h8-9,13,17,21-23H,3-7,10-11H2,1-2H3,(H,24,25)/t17-,19-,20+/m1/s1 |
| Smiles | C[C@]12CCC[C@]([C@@H]1CCC3=CC(=C(C=C23)O)C(CO)CO)(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 Podocarpus Neriifolius (Plant) Rel Props:Reference:ISBN:9788185042114