Oleoyl danshenxinkun A
PubChem CID: 10415411
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| Compound Synonyms | Oleoyl danshenxinkun A, CHEBI:66819, 2-(3-hydroxy-8-methyl-1,4-dioxo-1,4-dihydrophenanthren-2-yl)propyl (9Z)-octadec-9-enoate, 16-O-oleoyl danshenxinkun A, CHEMBL473262, Q27135452, 2-(1-hydroxy-8-methyl-3,4-dioxophenanthren-2-yl)propyl (Z)-octadec-9-enoate |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 902.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1-hydroxy-8-methyl-3,4-dioxophenanthren-2-yl)propyl (Z)-octadec-9-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 10.4 |
| Molecular Formula | C36H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GENQRBVLYJXZQU-QXMHVHEDSA-N |
| Fcsp3 | 0.5277777777777778 |
| Logs | -2.52 |
| Rotatable Bond Count | 19.0 |
| Logd | 5.229 |
| Compound Name | Oleoyl danshenxinkun A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 560.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.81419280487805 |
| Inchi | InChI=1S/C36H48O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-31(37)41-25-27(3)32-34(38)30-24-23-28-26(2)20-19-21-29(28)33(30)36(40)35(32)39/h11-12,19-21,23-24,27,38H,4-10,13-18,22,25H2,1-3H3/b12-11- |
| Smiles | CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)C1=C(C2=C(C3=CC=CC(=C3C=C2)C)C(=O)C1=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients