Triptoditerpenic acid B
PubChem CID: 192372
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| Compound Synonyms | Triptoditerpenic acid B, 147362-43-4, NSC672174, NSC-672174, CHEBI:132337, 8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid, NSC 672174, 2-Phenanthrenecarboxylic acid, 3,4,4a,9,10,10a-hexahydro-8-methoxy-1,4a-dimethyl-7-(1-methylethyl)-, 8-methoxy-1,4a-dimethyl-7-(propan-2-yl)-3,4,4a,9,10,10a-hexahydrophenanthrene-2-carboxylic acid, DTXSID60933103, 7-Isopropyl-8-methoxy-1,4a-dimethyl-3,4,4a,9,10,10a-hexahydro-2-phenanthrenecarboxylic acid, 7-isopropyl-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Is Pains | False |
| Molecular Formula | C21H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UAEUNTXALQHLMF-UHFFFAOYSA-N |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Triptoditerpenic acid B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.204 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 328.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.912602399999999 |
| Inchi | InChI=1S/C21H28O3/c1-12(2)14-6-9-18-16(19(14)24-5)7-8-17-13(3)15(20(22)23)10-11-21(17,18)4/h6,9,12,17H,7-8,10-11H2,1-5H3,(H,22,23) |
| Smiles | CC1=C(CCC2(C1CCC3=C2C=CC(=C3OC)C(C)C)C)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients