(1S,2R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,2,4-triol
PubChem CID: 25137130
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| Compound Synonyms | CHEMBL3234608 |
|---|---|
| Topological Polar Surface Area | 73.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 465.0 |
| 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]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,2,4-triol |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NFEYELMBFDLTKE-DWIQROTPSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.368 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.642 |
| Compound Name | (1S,2R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,2,4-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.055793066666666 |
| Inchi | InChI=1S/C20H32O4/c1-13-15(21)16(22)17-18(2,3)8-5-9-19(17,4)20(13,23)10-6-14-7-11-24-12-14/h7,11-13,15-17,21-23H,5-6,8-10H2,1-4H3/t13-,15-,16-,17+,19+,20-/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)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: