5-[(2R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-2-methylcyclohex-2-en-1-one
PubChem CID: 102180783
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CC=C)CCC[C@]CCC=CC=O)C6))C)))))O)C))))O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 370.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5-[(2R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-2-methylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O3 |
| Scaffold Graph Node Bond Level | O=C1C=CCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IRZBRZQOVLODDW-SSDMNJCBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.157 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.374 |
| Synonyms | chrysetunone |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C(C)C(C)=O, CO |
| Compound Name | 5-[(2R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-2-methylcyclohex-2-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| 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 | -2.3786947999999994 |
| Inchi | InChI=1S/C15H24O3/c1-10(2)13(16)7-8-15(4,18)12-6-5-11(3)14(17)9-12/h5,12-13,16,18H,1,6-9H2,2-4H3/t12?,13?,15-/m1/s1 |
| Smiles | CC1=CCC(CC1=O)[C@@](C)(CCC(C(=C)C)O)O |
| Nring | 7.0 |
| 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 Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all