(3S,4R,4aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-3,5,6,7-tetrahydronaphthalen-2-one
PubChem CID: 86302558
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| Compound Synonyms | CHEMBL3234609 |
|---|---|
| Topological Polar Surface Area | 50.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3S,4R,4aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-3,5,6,7-tetrahydronaphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LNSHYHLTQFBCDL-VOBQZIQPSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.706 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.758 |
| Compound Name | (3S,4R,4aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-3,5,6,7-tetrahydronaphthalen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.24070376521739 |
| Inchi | InChI=1S/C20H28O3/c1-14-16(21)12-17-18(2,3)8-5-9-19(17,4)20(14,22)10-6-15-7-11-23-13-15/h7,11-14,22H,5-6,8-10H2,1-4H3/t14-,19+,20-/m1/s1 |
| Smiles | C[C@@H]1C(=O)C=C2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lagopsis Supina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Uncaria Hirsuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all