Maalialcohol
PubChem CID: 10944069
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| Compound Synonyms | Maalialcohol, Maaliol, Maali alcohol, (+)-Maaliol, Q67880001, (1S,4aS,6aR,7aR,7bS)-1,4a,7,7-tetramethyl-decahydro-1H-cyclopropa[a]naphthalen-1-ol |
|---|---|
| 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 | C1CCC2C(C1)CCC1CC12 |
| Np Classifier Class | Aromadendrane sesquiterpenoids, Cycloeudesmane sesquiterpenoids |
| Deep Smiles | C[C@]O)CCC[C@@][C@@H]6[C@H][C@H]C3C)C))CC6)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Valeriana officinalis (valerian). Maalialcohol is found in tea, fats and oils, and herbs and spices. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1aR,3aS,7S,7aS,7bR)-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-7-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CJRKEDMYNFITCQ-MUGBGTHKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.271 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 1.326 |
| Synonyms | (+)-Maaliol, Maali alcohol, Maalialcohol, Maaliol, maaliol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | Maalialcohol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.7828064 |
| Inchi | InChI=1S/C15H26O/c1-13(2)10-6-9-14(3)7-5-8-15(4,16)12(14)11(10)13/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+,14+,15+/m1/s1 |
| Smiles | C[C@@]12CCC[C@]([C@H]1[C@H]3[C@H](C3(C)C)CC2)(C)O |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Acca Sellowiana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698719 - 2. Outgoing r'ship
FOUND_INto/from Angelica Glauca (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644014 - 3. Outgoing r'ship
FOUND_INto/from Aristolochia Fontanesii (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Eucalyptus Grandis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1187674 - 5. Outgoing r'ship
FOUND_INto/from Isodon Rugosus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644014 - 6. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ocimum Americanum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1076742 - 8. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.931255 - 9. Outgoing r'ship
FOUND_INto/from Ocimum Gratissimum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.931255 - 10. Outgoing r'ship
FOUND_INto/from Ocimum Tenuiflorum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.931255 - 11. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128 - 12. Outgoing r'ship
FOUND_INto/from Sophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all