Incarvilone A
PubChem CID: 70686503
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| Compound Synonyms | Incarvilone A, (4aR,5S)-3-((2S)-1-hydroxypropan-2-yl)-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one, (4aR,5S)-3-[(2S)-1-hydroxypropan-2-yl]-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one, CHEMBL2062970 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aR,5S)-3-[(2S)-1-hydroxypropan-2-yl]-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OVQMVJMSOVOWOD-JRPNMDOOSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.385 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.353 |
| Compound Name | Incarvilone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7800017999999995 |
| Inchi | InChI=1S/C15H22O2/c1-10(9-16)12-7-14(17)13-6-4-5-11(2)15(13,3)8-12/h6-7,10-11,16H,4-5,8-9H2,1-3H3/t10-,11+,15-/m1/s1 |
| Smiles | C[C@H]1CCC=C2[C@@]1(CC(=CC2=O)[C@H](C)CO)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Incarvillea Arguta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all