Bisabolol oxide A
PubChem CID: 13092559
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| Compound Synonyms | Bisabolol oxide A, 22567-36-8, Bisaboloxide A, Bisabololoxide A, Bisabolol oxide I, BSBO cpd, UNII-16AE65F94Y, 16AE65F94Y, (3S,6S)-2,2,6-trimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-ol, EINECS 245-086-2, (-)-.alpha.-Bisabolol oxide A, .alpha.-Bisabolol oxide A, 2,2,6-Trimethyl-6-(4-methyl-3-cyclohexen-1-yl)tetrahydro-2H-pyran-3-ol, (3S,6S)-2,2,6-Trimethyl-6-((S)-4-methylcyclohex-3-en-1-yl)tetrahydro-2H-pyran-3-ol, 2H-Pyran-3-ol, tetrahydro-2,2,6-trimethyl-6-[(1S)-4-methyl-3-cyclohexen-1-yl]-, (3S,6S)-, (3S-(3alpha,6alpha(R*)))-Tetrahydro-2,2,6-trimethyl-6-(4-methyl-3-cyclohexen-1-yl)-2H-pyran-3-ol, 2H-Pyran-3-ol, tetrahydro-2,2,6-trimethyl-6-(4-methyl-3-cyclohexen-1-yl)-, (3S-(3alpha,6alpha(R*)))-, 2,2,6-trimethyl-6-(4-methyl-3-cyclohexen-1-yl)-tetrahydro-2H-pyran-3-ol, 2H-PYRAN-3-OL, TETRAHYDRO-2,2,6-TRIMETHYL-6-((1S)-4-METHYL-3-CYCLOHEXEN-1-YL)-, (3S,6S)-, .alpha.-Bisabolol oxide, (-)-alpha-Bisabolol oxide A, Bisbololoxide A, CHEBI:80719, 2,2,6-Trimethyl-6-(4-methyl-3-cyclohexen-1-yl)tetrahydro-2H-pyran-3-ol-, (-)-, WJHRAVIQWFQMKF-IPYPFGDCSA-N, (3S-(3.alpha.,6.alpha.(R*)))-Tetrahydro-2,2,6-trimethyl-6-(4-methyl-3-cyclohexen-1-yl)-2H-pyran-3-ol, HY-N8117, AKOS040760302, Bisabolol oxide A, analytical standard, FS-7249, DA-61711, FB182789, CS-0140163, NS00094663, E88846, BISABOLOL OXIDE A (CONSTITUENT OF CHAMOMILE), Q27149760, BISABOLOL OXIDE A (CONSTITUENT OF CHAMOMILE) [DSC], Bisabolol oxide A, primary pharmaceutical reference standard, 2H-Pyran-3-ol,tetrahydro-2,2,6-trimethyl-6-[(1S)-4-methyl-3-cyclohexen-1-yl]-,(3S,6S)-, 245-086-2, 2H-Pyran-3-ol,tetrahydro-2,2,6-trimethyl-6-[(1S)-4-methyl-3-cyclohexen-1-yl]-, (3S,6S)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCCC2)CC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CC=CC[C@H]CC6))[C@]C)CC[C@@H]CO6)C)C))O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Oxanes |
| Scaffold Graph Node Level | C1CCC(C2CCCCO2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,6S)-2,2,6-trimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O2 |
| Scaffold Graph Node Bond Level | C1=CCC(C2CCCCO2)CC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WJHRAVIQWFQMKF-IPYPFGDCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -2.195 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.205 |
| Synonyms | bisabolol oxide (isomer), bisabolol oxide a |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO, COC |
| Compound Name | Bisabolol oxide A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.8269002 |
| Inchi | InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3/t12-,13+,15+/m1/s1 |
| Smiles | CC1=CC[C@H](CC1)[C@@]2(CC[C@@H](C(O2)(C)C)O)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cymbopogon Flexuosus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1007218 - 4. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643630 - 5. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all