Ishwarol
PubChem CID: 42608203
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| Compound Synonyms | Ishwarol, (5R,6S)-5,6,9-trimethyltetracyclo[7.2.1.01,6.08,10]dodecan-2-ol, (5R,6S)-5,6,9-trimethyltetracyclo(7.2.1.01,6.08,10)dodecan-2-ol, CHEBI:195994, LMPR0103840001, 28957-57-5 |
|---|---|
| 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 | C1CCC23CC4C(CC2C1)C4C3 |
| Np Classifier Class | Ishwarane sesquiterpenoids |
| Deep Smiles | C[C@@H]CCCC[C@@]6C)CCCC6)C3C7)C)))))))O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC23CC4C(CC2C1)C4C3 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 364.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5R,6S)-5,6,9-trimethyltetracyclo[7.2.1.01,6.08,10]dodecan-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1CCC23CC4C(CC2C1)C4C3 |
| Inchi Key | VMCKVEZJNIGBQQ-DTZPQEEQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | ishwarol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | Ishwarol |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-9-4-5-12(16)15-7-11-10(6-14(9,15)3)13(11,2)8-15/h9-12,16H,4-8H2,1-3H3/t9-,10?,11?,12?,13?,14+,15?/m1/s1 |
| Smiles | C[C@@H]1CCC(C23[C@]1(CC4C(C2)C4(C3)C)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 Aristolochia Indica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481