Triptonoditerpenic acid
PubChem CID: 132263
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| Compound Synonyms | Triptonoditerpenic acid, 139953-20-1, 8-hydroxy-6-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid, 2-Phenanthrenecarboxylic acid, 3,4,4a,9,10,10a-hexahydro-8-hydroxy-6-methoxy-1,4a-dimethyl-7-(1-methylethyl)-, DTXSID00930671, DA-78638, 8-HYDROXY-6-METHOXY-1,4A-DIMETHYL-7-(PROPAN-2-YL)-3,4,4A,9,10,10A-HEXAHYDROPHENANTHRENE-2-CARBOXYLIC ACID |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-hydroxy-6-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C21H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GEFDLNPXEXVTCP-UHFFFAOYSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.526 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.328 |
| Compound Name | Triptonoditerpenic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.783896199999999 |
| Inchi | InChI=1S/C21H28O4/c1-11(2)18-17(25-5)10-16-14(19(18)22)6-7-15-12(3)13(20(23)24)8-9-21(15,16)4/h10-11,15,22H,6-9H2,1-5H3,(H,23,24) |
| Smiles | CC1=C(CCC2(C1CCC3=C(C(=C(C=C32)OC)C(C)C)O)C)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients