Vitextrifolin B
PubChem CID: 71579298
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| Compound Synonyms | VITEXTRIFOLIN B, CHEMBL2391538 |
|---|---|
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 679.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C24H40O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LGITXCALUZAZQD-ZRRYVOMASA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -4.688 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.65 |
| Compound Name | Vitextrifolin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 424.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.955183600000002 |
| Inchi | InChI=1S/C24H40O6/c1-15-8-9-17-21(3,4)18(28-16(2)25)10-11-22(17,5)24(15)13-12-23(30-24)14-19(26-6)29-20(23)27-7/h15,17-20H,8-14H2,1-7H3/t15-,17+,18+,19-,20-,22+,23+,24-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC[C@]4(O3)C[C@@H](O[C@H]4OC)OC)(CC[C@@H](C2(C)C)OC(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients