Eschscholtzxanthone
PubChem CID: 16061205
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| Compound Synonyms | Eschscholtzxanthone, (4Z)-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18Z)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-ylidene]-3,7,12,16-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenylidene]-3,5,5-trimethylcyclohex-2-en-1-one, (4Z)-4-((2E,4E,6E,8E,10E,12E,14E,16E,18Z)-18-((4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-ylidene)-3,7,12,16-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenylidene)-3,5,5-trimethylcyclohex-2-en-1-one, SCHEMBL983166, CHEBI:230748, LMPR01070044, (3'S)-3'-Hydroxy-4',5'-didehydro-4,5'-retro-beta,beta-caroten-3-one, 3484-59-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CCCCCCCCCCCCCCCCCCC2CCCCC2)CC1 |
| Np Classifier Class | Carotenoids (C40, β-β) |
| Deep Smiles | C/C=CC=CC=CC=C/C=C[C@H]CC/6C)C)))O)))C)))))C)))))/C=C/C=C/C=C/C=C/C=C/C=CC=CC=O)CC6C)C)))))C)))))/C)))))/C |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC(CCCCCCCCCCCCCCCCCCC2CCCCC2)CC1 |
| Classyfire Subclass | Tetraterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4Z)-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18Z)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-ylidene]-3,7,12,16-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenylidene]-3,5,5-trimethylcyclohex-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H52O2 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=CC=CC=CC=CC=CC=CC=CC=CC=CC=C2C=CCCC2)CC1 |
| Inchi Key | GDALYDGIVMUXTI-AKBIDAKBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | eschscholtzxanthone |
| Esol Class | Very soluble |
| Functional Groups | CC(=CC)/C(C)=CC=C(C)C=CC=C(C)C=CC=CC(C)=CC=CC(C)=CC=C1CCC(=O)C=C1C, CO |
| Compound Name | Eschscholtzxanthone |
| Exact Mass | 564.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 564.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 10.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35,41H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23+,38-24+/t35-/m1/s1 |
| Smiles | CC\1=C[C@H](CC(/C1=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C/C(=C/C=C/C(=C/C=C/2\C(=CC(=O)CC2(C)C)C)/C)/C)(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 10.0 |
| Egan Rule | False |
| Np Classifier Superclass | Carotenoids (C40) |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:ISBN:9788185042053