[(1S,2R,3R,4R,4aS,8aS)-2,4-dihydroxy-4-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
PubChem CID: 86302556
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| Compound Synonyms | CHEMBL3234603 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| 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)-2,4-dihydroxy-4-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C23H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NXRPMVSGYGPUIP-SJODAWQKSA-N |
| Fcsp3 | 0.8260869565217391 |
| Logs | -4.215 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.108 |
| Compound Name | [(1S,2R,3R,4R,4aS,8aS)-2,4-dihydroxy-4-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 424.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.123610800000001 |
| Inchi | InChI=1S/C23H36O7/c1-13-17(25)18(29-14(2)24)19-21(3,4)9-7-10-22(19,5)23(13,27)11-8-15-12-16(28-6)30-20(15)26/h12-13,16-19,25,27H,7-11H2,1-6H3/t13-,16?,17-,18-,19+,22+,23-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H]([C@@H]2[C@@]([C@]1(CCC3=CC(OC3=O)OC)O)(CCCC2(C)C)C)OC(=O)C)O |
| 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: