Khusimol
PubChem CID: 167519
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| Compound Synonyms | Khusimol, 16223-63-5, Khusenol, Tricyclovetivenol, UNII-T4N33ECG0W, T4N33ECG0W, CHEMBL511334, [(1R,2S,5S,8R)-7,7-dimethyl-6-methylidene-2-tricyclo[6.2.1.01,5]undecanyl]methanol, 1H-3a,6-Methanoazulene-3-methanol, octahydro-7,7-dimethyl-8-methylene-, (3S-(3alpha,3aalpha,6alpha,8aalpha))-, 1H-3A,6-METHANOAZULENE-3-METHANOL, OCTAHYDRO-7,7-DIMETHYL-8-METHYLENE-, (3S,3AR,6R,8AS)-, 1H-3A,6-METHANOAZULENE-3-METHANOL, OCTAHYDRO-7,7-DIMETHYL-8-METHYLENE-, (3S-(3.ALPHA.,3A.ALPHA.,6.ALPHA.,8A.ALPHA.))-, ((1R,2S,5S,8R)-7,7-dimethyl-6-methylidene-2-tricyclo(6.2.1.01,5)undecanyl)methanol, SCHEMBL16982577, DTXSID80936671, ((3S,3aR,6R,8aS)-7,7-Dimethyl-8-methyleneoctahydro-1H-3a,6-methanoazulen-3-yl)methanol, BDBM50292418, AKOS040746956, Q27289660 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3(CCCC13)C2 |
| Np Classifier Class | Zizaane sesquiterpenoids |
| Deep Smiles | OC[C@H]CC[C@H][C@]5CC[C@H]C5)CC7=C))C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2CCC3(CCCC13)C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 330.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P30560 |
| Iupac Name | [(1R,2S,5S,8R)-7,7-dimethyl-6-methylidene-2-tricyclo[6.2.1.01,5]undecanyl]methanol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C=C1CC2CCC3(CCCC13)C2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OOYRHNIVDZZGQV-BHPKHCPMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.455 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.553 |
| Synonyms | khusenol, khusimol, khusimol=khusenol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | Khusimol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| 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 | -3.4523072 |
| Inchi | InChI=1S/C15H24O/c1-10-13-5-4-12(9-16)15(13)7-6-11(8-15)14(10,2)3/h11-13,16H,1,4-9H2,2-3H3/t11-,12-,13-,15+/m1/s1 |
| Smiles | CC1([C@@H]2CC[C@]3(C2)[C@H](CC[C@@H]3C1=C)CO)C |
| 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 Alpinia Nigra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699937 - 2. Outgoing r'ship
FOUND_INto/from Araucaria Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662595 - 4. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22474964 - 5. Outgoing r'ship
FOUND_INto/from Cussonia Bancoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Erigeron Bonariensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1434092 - 7. Outgoing r'ship
FOUND_INto/from Eucalyptus Camaldulensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643719 - 8. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700080 - 9. Outgoing r'ship
FOUND_INto/from Lippia Alba (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Nicotiana Rustica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all