Euroabienol
PubChem CID: 46933232
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| Compound Synonyms | EUROABIENOL, DTXSID40904215, 1252661-85-0, CHEMBL1223332, DTXCID701333364, methyl (1R,4S,4aS,9S,10S,10aR)-4,10-diacetyloxy-5,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 780.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl (1R,4S,4aS,9S,10S,10aR)-4,10-diacetyloxy-5,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C25H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FEMTVABTBAWCEK-YTBAPPOLSA-N |
| Fcsp3 | 0.64 |
| Logs | -3.84 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.251 |
| Compound Name | Euroabienol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 462.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.326987254545457 |
| Inchi | InChI=1S/C25H34O8/c1-12(2)15-10-16-19(17(28)11-15)25(6)18(32-13(3)26)8-9-24(5,23(30)31-7)22(25)21(20(16)29)33-14(4)27/h10-12,18,20-22,28-29H,8-9H2,1-7H3/t18-,20-,21+,22-,24+,25+/m0/s1 |
| Smiles | CC(C)C1=CC2=C(C(=C1)O)[C@]3([C@H](CC[C@@]([C@@H]3[C@@H]([C@H]2O)OC(=O)C)(C)C(=O)OC)OC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycopus Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all