Ehretianone
PubChem CID: 10405602
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| Compound Synonyms | Ehretianone, CHEBI:65821, (4aS,9S,9aR)-7-hydroxy-12-methyl-9a-(3-methylbut-2-en-1-yl)-9,9a-dihydro-9,4a-prop[1]enoxanthene-1,4-dione, 7-hydroxy-9aalpha-(3-methylbut-2-enyl)-4aalpha,9alpha-(2-methylprop-2-enyl)-4a,9a-dihydro-1,4-dioxoxanthene, (1S,9S,10R)-6-hydroxy-16-methyl-10-(3-methylbut-2-enyl)-2-oxatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6,12,16-pentaene-11,14-dione, (1S,9S,10R)-6-hydroxy-16-methyl-10-(3-methylbut-2-enyl)-2-oxatetracyclo(7.5.3.01,10.03,8)heptadeca-3(8),4,6,12,16-pentaene-11,14-dione, (4aS,9S,9aR)-7-hydroxy-12-methyl-9a-(3-methylbut-2-en-1-yl)-9,9a-dihydro-9,4a-prop(1)enoxanthene-1,4-dione, CHEMBL518366, Q27134311, 7-Hydroxy-9a-(3-methylbut-2-enyl)-4a,9-(2-methylprop-2-enyl)-4a,9a-dihydro-1,4-dioxoxanthene, 7-Hydroxy-9aalpha-(3-methylbut-2-enyl)-4aalpha,9a-(2-methylprop-2-enyl)-4a,9a-dihydro-1,4-dioxoxanthene, 7-Hydroxy-9aalpha-(3-methylbut-2-enyl)-4aalpha,9I+--(2-methylprop-2-enyl)-4a,9a-dihydro-1,4-dioxoxanthene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C23CCCC(C4CCCCC4C2)C13 |
| Np Classifier Class | Miscellaneous meroterpenoids |
| Deep Smiles | CC=CC[C@]C=O)C=CC=O)[C@]6CC=C[C@H]%10cccO)ccc6O%12)))))))))C)))))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCC(O)C23CCCC(C4CCCCC4O2)C13 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,9S,10R)-6-hydroxy-16-methyl-10-(3-methylbut-2-enyl)-2-oxatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6,12,16-pentaene-11,14-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)C23CC=CC(c4ccccc4O2)C13 |
| Inchi Key | HBDVLYQTRSOPRO-BULFRSBZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | ehretianone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=CC, CC=C(C)C, O=C1C=CC(=O)CC1, cO, cOC |
| Compound Name | Ehretianone |
| Exact Mass | 350.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 350.4 |
| 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 |
| Inchi | InChI=1S/C22H22O4/c1-13(2)8-9-21-17-10-14(3)12-22(21,20(25)7-6-19(21)24)26-18-5-4-15(23)11-16(17)18/h4-8,10-11,17,23H,9,12H2,1-3H3/t17-,21-,22+/m0/s1 |
| Smiles | CC1=C[C@H]2C3=C(C=CC(=C3)O)O[C@@]4(C1)[C@@]2(C(=O)C=CC4=O)CC=C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ehretia Microphylla (Plant) Rel Props:Reference:ISBN:9770972795006