[(1S,2R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-1,4-dihydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
PubChem CID: 90670468
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| Compound Synonyms | CHEMBL3234607 |
|---|---|
| Topological Polar Surface Area | 79.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,2R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-1,4-dihydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C22H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OHKZHNNMXGIQQN-PHCOHBDUSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -4.535 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.757 |
| Compound Name | [(1S,2R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-1,4-dihydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.526392837037037 |
| Inchi | InChI=1S/C22H34O5/c1-14-18(27-15(2)23)17(24)19-20(3,4)9-6-10-21(19,5)22(14,25)11-7-16-8-12-26-13-16/h8,12-14,17-19,24-25H,6-7,9-11H2,1-5H3/t14-,17-,18-,19+,21+,22-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H]([C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C)O)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Supina (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Lagopsis Supina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Potentilla Supina (Plant) Rel Props:Reference: