(1R,2R,3R,5S,8R)-2,7,7-trimethyl-6-methylidenetricyclo[6.2.1.01,5]undecan-3-ol
PubChem CID: 101306903
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| Compound Synonyms | SCHEMBL18289192 |
|---|---|
| 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 | O[C@@H]C[C@H][C@@][C@H]5C))CC[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 | 343.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2R,3R,5S,8R)-2,7,7-trimethyl-6-methylidenetricyclo[6.2.1.01,5]undecan-3-ol |
| 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 |
| Inchi Key | JZLOTPMXLYBVOH-BGPZULBFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | zizanol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | (1R,2R,3R,5S,8R)-2,7,7-trimethyl-6-methylidenetricyclo[6.2.1.01,5]undecan-3-ol |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-9-12-7-13(16)10(2)15(12)6-5-11(8-15)14(9,3)4/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15-/m0/s1 |
| Smiles | C[C@H]1[C@@H](C[C@H]2[C@]13CC[C@H](C3)C(C2=C)(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172362140; ISBN:9788185042084; ISBN:9788185042114