(4aR,7R,8S,8aR)-8-(3-hydroxy-3-methylpent-4-enyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
PubChem CID: 10542571
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| Compound Synonyms | CHEMBL3394775, BDBM50060927 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P42866, P32300 |
| Iupac Name | (4aR,7R,8S,8aR)-8-(3-hydroxy-3-methylpent-4-enyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KARUSPOBGJZEMI-INTGFUSFSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.288 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.205 |
| Compound Name | (4aR,7R,8S,8aR)-8-(3-hydroxy-3-methylpent-4-enyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1412388 |
| Inchi | InChI=1S/C20H32O2/c1-7-18(4,22)10-11-20(6)14(2)8-9-19(5)15(3)12-16(21)13-17(19)20/h7,12,14,17,22H,1,8-11,13H2,2-6H3/t14-,17+,18?,19+,20+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(C)(C=C)O)CC(=O)C=C2C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Chamissonis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all