Oleoyl neocryptotanshinone
PubChem CID: 10483308
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Oleoyl neocryptotanshinone, CHEBI:66820, 2-(3-hydroxy-8,8-dimethyl-1,4-dioxo-1,4,5,6,7,8-hexahydrophenanthren-2-yl)propyl (9Z)-octadec-9-enoate, CHEMBL445779, 16-O-oleoyl neocryptotanshinone, 2-(1-hydroxy-8,8-dimethyl-3,4-dioxo-6,7-dihydro-5H-phenanthren-2-yl)propyl (Z)-octadec-9-enoate, Q27135453 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 944.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1-hydroxy-8,8-dimethyl-3,4-dioxo-6,7-dihydro-5H-phenanthren-2-yl)propyl (Z)-octadec-9-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 11.1 |
| Molecular Formula | C37H54O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UKWHJYIGJNETGA-SEYXRHQNSA-N |
| Fcsp3 | 0.6486486486486487 |
| Logs | -2.275 |
| Rotatable Bond Count | 19.0 |
| Logd | 5.439 |
| Compound Name | Oleoyl neocryptotanshinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.397 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 578.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.254585085714288 |
| Inchi | InChI=1S/C37H54O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31(38)42-26-27(2)32-34(39)29-23-24-30-28(21-20-25-37(30,3)4)33(29)36(41)35(32)40/h12-13,23-24,27,39H,5-11,14-22,25-26H2,1-4H3/b13-12- |
| Smiles | CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)C1=C(C2=C(C3=C(C=C2)C(CCC3)(C)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