13-apo-beta-Carotenone
PubChem CID: 5363697
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | beta-Apo-13-carotenone, 17974-57-1, 13-apo-beta-carotenone, (beta)-Apo-13-carotenone, 13-apo-beta-caroten-12-one, D'Orenone, (3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-one, CHEBI:53175, (3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohex-1-en-1-yl)octa-3,5,7-trien-2-one, QTB, b-Apo-13-carotenone, ??-Apo-13-carotenone, SCHEMBL4109774, SCHEMBL5699211, UBTNVRPIHJRBCI-LUXGDSJYSA-N, AKOS040740633, CS-6999, DA-59352, MS-23646, HY-101953, C20696, Q27124001, (3E,5E,7E)-6-Methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3,5,7-octatrien-2-one #, (3E,5E,7E)-6-Methyl-8-(2,6,6-trimethyl-1-cyclohexenyl)-3,5,7-octatrien-2-one |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | C/C=CC=CC=O)C)))))/C=C/C=CC)CCCC6C)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H26O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | UBTNVRPIHJRBCI-LUXGDSJYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (3e,5e,7e)-6-methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)- -3,5,7-octatrien-2-one |
| Esol Class | Soluble |
| Functional Groups | CC(=O)/C=C/C=C(C)/C=C/C(C)=C(C)C |
| Compound Name | 13-apo-beta-Carotenone |
| Exact Mass | 258.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 258.399 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H26O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8+ |
| Smiles | CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=O)C)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020