Triptoquinone B
PubChem CID: 11724191
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| Compound Synonyms | Triptoquinone B, 142937-50-6, TriptoquinoneB, (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione, CHEBI:132353, 19-hydroxyabieta-8,12-diene-3,11,14-trione, (+)-Triptoquinone B, CHEMBL3800483, DTXSID201319072, HY-N1120, AKOS032961679, FS-10353, CS-0016408, (4BS,8S,8AR)-8-(HYDROXYMETHYL)-2-ISOPROPYL-4B,8-DIMETHYL-6,8A,9,10-TETRAHYDRO-5H-PHENANTHRENE-1,4,7-TRIONE |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RYYRZMIBKOKIRO-UIAACRFSSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.336 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.381 |
| Compound Name | Triptoquinone B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4513288 |
| Inchi | InChI=1S/C20H26O4/c1-11(2)13-9-14(22)17-12(18(13)24)5-6-15-19(17,3)8-7-16(23)20(15,4)10-21/h9,11,15,21H,5-8,10H2,1-4H3/t15-,19+,20-/m1/s1 |
| Smiles | CC(C)C1=CC(=O)C2=C(C1=O)CC[C@@H]3[C@@]2(CCC(=O)[C@]3(C)CO)C |
| 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