(Z)-2-methyl-6-(2-methyl-3-tricyclo[2.2.1.02,6]heptanyl)hept-2-en-1-ol
PubChem CID: 5352146
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| Compound Synonyms | (Z)-.alpha.-Santalol, UWSUGXFVYBVFDX-OPAXWRLRSA-N |
|---|---|
| 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 | C1C2CC3C1C3C2 |
| Np Classifier Class | Santalane sesquiterpenoids |
| Deep Smiles | OC/C=CCCCCCCCC5C)C3C6)))))))C)))))/C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1C2CC3C1C3C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 331.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-2-methyl-6-(2-methyl-3-tricyclo[2.2.1.02,6]heptanyl)hept-2-en-1-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H26O |
| Scaffold Graph Node Bond Level | C1C2CC3C1C3C2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UWSUGXFVYBVFDX-YHYXMXQVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.875 |
| Logs | -4.327 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.672 |
| Synonyms | (z)-α-sanatalol |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CO |
| Compound Name | (Z)-2-methyl-6-(2-methyl-3-tricyclo[2.2.1.02,6]heptanyl)hept-2-en-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 234.38 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.7099746 |
| Inchi | InChI=1S/C16H26O/c1-10(9-17)5-4-6-11(2)15-12-7-13-14(8-12)16(13,15)3/h5,11-15,17H,4,6-9H2,1-3H3/b10-5- |
| Smiles | CC(CC/C=C(/C)\CO)C1C2CC3C1(C3C2)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Longiligulare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Amomum Villosum (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Amomum Xanthioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Eucalyptus Camaldulensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643719 - 6. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all