Indicumenone
PubChem CID: 46173956
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| Compound Synonyms | Indicumenone, (5S)-5-((E,2R)-2,6-dihydroxy-6-methylhept-4-en-2-yl)-2-methylcyclohex-2-en-1-one, (5S)-5-[(E,2R)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2-methylcyclohex-2-en-1-one, CHEMBL4861882, CHEBI:81218, C17612, Q27155164, 109063-92-5 |
|---|---|
| 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=CC[C@@H]CC6=O)))[C@@]C/C=C/CO)C)C)))))O)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 379.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5S)-5-[(E,2R)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2-methylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O3 |
| Scaffold Graph Node Bond Level | O=C1C=CCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PJTUFUCFUDAEPU-YYTFBVJBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.738 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.733 |
| Synonyms | indicumenone |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, CC=C(C)C(C)=O, CO |
| Compound Name | Indicumenone |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.0288947999999998 |
| Inchi | InChI=1S/C15H24O3/c1-11-6-7-12(10-13(11)16)15(4,18)9-5-8-14(2,3)17/h5-6,8,12,17-18H,7,9-10H2,1-4H3/b8-5+/t12-,15+/m0/s1 |
| Smiles | CC1=CC[C@@H](CC1=O)[C@@](C)(C/C=C/C(C)(C)O)O |
| Nring | 1.0 |
| 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 Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all