Triptoquinone A
PubChem CID: 132524
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| Compound Synonyms | Triptoquinone A, 142950-86-5, (4aS,10aS)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid, CHEBI:132352, DTXSID80162236, (4aS-trans)-3,4,4a,5,8,9,10,10a-Octahydro-1,4a-dimethyl-7-(1-methylethyl)-5,8-dioxo-2-phenanthrenecarboxylic acid, Triptoquinonea, (4AS,10AS)-1,4A-DIMETHYL-5,8-DIOXO-7-(PROPAN-2-YL)-3,4,4A,5,8,9,10,10A-OCTAHYDROPHENANTHRENE-2-CARBOXYLIC ACID, 2-Phenanthrenecarboxylic acid, 3,4,4a,5,8,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-5,8-dioxo-, (4aS-trans)-, CHEMBL3797679, DTXCID0084727, HY-N8444, AKOS040762455, CS-0144238, (4AS-trans)-3,4,4a,5,8,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-5,8-dioxo-2-phenanthrenecarboxylate |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 748.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (4aS,10aS)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PDPFWAJAYGLYHD-YWZLYKJASA-N |
| Fcsp3 | 0.55 |
| Logs | -3.77 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.997 |
| Compound Name | Triptoquinone A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6404296 |
| Inchi | InChI=1S/C20H24O4/c1-10(2)14-9-16(21)17-13(18(14)22)5-6-15-11(3)12(19(23)24)7-8-20(15,17)4/h9-10,15H,5-8H2,1-4H3,(H,23,24)/t15-,20-/m0/s1 |
| Smiles | CC1=C(CC[C@]2([C@H]1CCC3=C2C(=O)C=C(C3=O)C(C)C)C)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all