Khusilal
PubChem CID: 97546569
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| Compound Synonyms | Khusilal, DTXSID601347045, 2221-18-3, Q63392564 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Aromadendrane sesquiterpenoids |
| Deep Smiles | C=C[C@H]CCC=C)[C@@H][C@@H]6C=CC=O))CC6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organic oxides |
| Scaffold Graph Node Level | CC1CCCC2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 324.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aS,8R,8aS)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H18O |
| Scaffold Graph Node Bond Level | C=C1CCCC2C=CCCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYPSKZONDWFFBC-BFHYXJOUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 2.0 |
| Synonyms | khusilal |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=CC, CC(C=O)=CC |
| Compound Name | Khusilal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 202.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 202.29 |
| 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 | -2.7829414 |
| Inchi | InChI=1S/C14H18O/c1-3-12-6-4-10(2)13-7-5-11(9-15)8-14(12)13/h3,8-9,12-14H,1-2,4-7H2/t12-,13+,14+/m0/s1 |
| Smiles | C=C[C@H]1CCC(=C)[C@@H]2[C@@H]1C=C(CC2)C=O |
| 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 Araucaria Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788171360536; ISBN:9788172362140; ISBN:9788185042145; ISBN:9789327275590 - 3. Outgoing r'ship
FOUND_INto/from Cussonia Bancoensis (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lippia Alba (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Nicotiana Rustica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all