3,9-dihydroxy-6-(2-hydroxypropan-2-yl)-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one
PubChem CID: 90472917
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C3CCCCC3CCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccoc-cccccc6OCCc%11c=O)c%15cc%19/C=C/CC)C)))))O))))))CO)C)C))))))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Benzoxepines |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2C3CCCCC3OCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 800.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,9-dihydroxy-6-(2-hydroxypropan-2-yl)-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H28O7 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3ccccc13)-c1ccccc1OCC2 |
| Inchi Key | PEZAKJUGIDWOSG-SOFGYWHQSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | chaplashin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c/C=C/C, c=O, cO, cOC, coc |
| Compound Name | 3,9-dihydroxy-6-(2-hydroxypropan-2-yl)-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one |
| Exact Mass | 452.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 452.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H28O7/c1-13(2)6-8-15-18(31-5)12-20-22(23(15)28)24(29)17-11-21(26(3,4)30)32-19-10-14(27)7-9-16(19)25(17)33-20/h6-10,12-13,21,27-28,30H,11H2,1-5H3/b8-6+ |
| Smiles | CC(C)/C=C/C1=C(C=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC(C3)C(C)(C)O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Chama (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084