(2S)-6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol
PubChem CID: 6097621
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| Compound Synonyms | Bisabolol, (2S)-6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol, NCGC00095252-01, Spectrum2_000491, Spectrum3_001291, Spectrum4_001736, (+)-4-epi-alpha-bisabolol, BSPBio_002921, KBioGR_002152, SPECTRUM307057, SPBio_000381, CHEMBL1561544, SCHEMBL13220166, KBio3_002141, RGZSQWQPBWRIAQ-LOACHALJSA-N, HMS1923G19, CCG-38711, AKOS015914136, SDCCGMLS-0066854.P001, NCGC00095252-02, NCGC00095252-03, SR-05000002465, SR-05000002465-1 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 284.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol |
| Prediction Hob | 1.0 |
| Target Id | NPT792, NPT282, NPT109 |
| Xlogp | 3.8 |
| Molecular Formula | C15H26O |
| Prediction Swissadme | 1.0 |
| Inchi Key | RGZSQWQPBWRIAQ-LOACHALJSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.957 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.854 |
| Compound Name | (2S)-6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3424063999999998 |
| Inchi | InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14?,15-/m0/s1 |
| Smiles | CC1=CCC(CC1)[C@](C)(CCC=C(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Paeonia Veitchii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Populus Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients