Kobusone
PubChem CID: 6710676
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| Compound Synonyms | Kobusone, 24173-71-5, (-)-Kobusone, Spectrum_001247, (-)-Kobusone, 6,7-Epoxy-12-norcaryophyllan-3-one, Spectrum2_000315, Spectrum3_000801, Spectrum4_000641, Spectrum5_001818, BSPBio_002261, KBioGR_000981, KBioSS_001727, SPECTRUM300048, SPBio_000310, CHEMBL3039087, SCHEMBL19361159, KBio2_001727, KBio2_004295, KBio2_006863, KBio3_001761, DTXSID001318080, GLXC-17250, HY-N3419, CCG-38591, AKOS032962384, FS-9642, SDCCGMLS-0066473.P001, (1R,4R,6R,10S)-4,12,12-Trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one, NCGC00178735-01, DA-64758, CS-0024182, SR-05000002461, SR-05000002461-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC2CCC2CCC12 |
| Np Classifier Class | Caryophyllane sesquiterpenoids |
| Deep Smiles | O=CCC[C@H]O[C@@]3CC[C@@H][C@@H]%10CC4C)C)))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC2OC2CCC2CCC12 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | Q9Y6L6, Q9NPD5 |
| Iupac Name | (1R,4R,6R,10S)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22O2 |
| Scaffold Graph Node Bond Level | O=C1CCC2OC2CCC2CCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UETZJEZFLKASPR-UZWIWUQPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9285714285714286 |
| Logs | -4.163 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.917 |
| Synonyms | kobusone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, C[C@H]1O[C@@]1(C)C |
| Compound Name | Kobusone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 222.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.6737336 |
| Inchi | InChI=1S/C14H22O2/c1-13(2)8-9-10(13)6-7-14(3)12(16-14)5-4-11(9)15/h9-10,12H,4-8H2,1-3H3/t9-,10+,12+,14+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=O)CC[C@H]1O2 |
| Nring | 3.0 |
| 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 Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042053 - 4. Outgoing r'ship
FOUND_INto/from Scutellaria Scandens (Plant) Rel Props:Reference:ISBN:9788185042145