Oxyisocyclointegrin
PubChem CID: 44258671
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| Compound Synonyms | Oxyisocyclointegrin, 60791-47-1, CHEMBL5200891, CHEBI:175892, DTXSID301108404, LMPK12111540, 3,9-dihydroxy-6-(2-hydroxypropan-2-yl)-11-methoxy-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one, 6,7-Dihydro-3,9-dihydroxy-6-(1-hydroxy-1-methylethyl)-11-methoxy-8H-[1]benzopyrano[3,2-D][1]benzoxepin-8-one, 8H-[1]Benzopyrano[3,2-d][1]benzoxepin-8-one, 6,7-dihydro-3,9-dihydroxy-6-(1-hydroxy-1-methylethyl)-11-methoxy- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2C3CCCCC3CCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccO)ccc6)oc-cccccc6OCCc%11c%15=O))))CO)C)C))))))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Benzoxepines |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2C3CCCCC3OCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 657.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,9-dihydroxy-6-(2-hydroxypropan-2-yl)-11-methoxy-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one |
| Class | Benzoxepines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.0 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H20O7 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3ccccc13)-c1ccccc1OCC2 |
| Inchi Key | CLBXZXANZHXYLN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 6,7-Dihydro-3,9-dihydroxy-6-(1-hydroxy-1-methylethyl)-11-methoxy-8H-[1]benzopyrano[3,2-D][1]benzoxepin-8-one, oxyisocyclointegrin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cO, cOC, coc |
| Compound Name | Oxyisocyclointegrin |
| Kingdom | Organic compounds |
| Exact Mass | 384.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 384.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H20O7/c1-21(2,25)17-9-13-19(24)18-14(23)7-11(26-3)8-16(18)28-20(13)12-5-4-10(22)6-15(12)27-17/h4-8,17,22-23,25H,9H2,1-3H3 |
| Smiles | CC(C)(C1CC2=C(C3=C(O1)C=C(C=C3)O)OC4=CC(=CC(=C4C2=O)O)OC)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoxepines |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Reference:ISBN:9788172360481