Cyclointegrin
PubChem CID: 44258672
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| Compound Synonyms | Cyclointegrin, 60791-48-2, 7,8-Dihydro-3,10-dihydroxy-12-methoxy-6,6-dimethyl-6H,9H-[1]benzopyrano[3,2-e][1]benzoxocin-9-one, 6H,9H-[1]Benzopyrano[3,2-e][1]benzoxocin-9-one, 7,8-dihydro-3,10-dihydroxy-12-methoxy-6,6-dimethyl-, AA6BFB4FAK, CHEBI:175721, DTXSID701114629, LMPK12111541, 17-methoxy-9,9-dimethyl-5,15-bis(oxidanyl)-8,20-dioxatetracyclo(10.8.0.02,7.014,19)icosa-1(12),2,4,6,14,16,18-heptaen-13-one, 5,15-dihydroxy-17-methoxy-9,9-dimethyl-8,20-dioxatetracyclo[10.8.0.02,7.014,19]icosa-1(12),2(7),3,5,14,16,18-heptaen-13-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C3CCCCC3CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccO)ccc6)oc-cccccc6OCCCc%12c%16=O)))))C)C)))))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2C3CCCCC3OCCCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,15-dihydroxy-17-methoxy-9,9-dimethyl-8,20-dioxatetracyclo[10.8.0.02,7.014,19]icosa-1(12),2(7),3,5,14,16,18-heptaen-13-one |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H20O6 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3ccccc13)-c1ccccc1OCCC2 |
| Inchi Key | LRBWGBCDUCRXLG-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 7,8-Dihydro-3,10-dihydroxy-12-methoxy-6,6-dimethyl-6H,9H-[1]benzopyrano[3,2-e][1]benzoxocin-9-one, cyclointegrin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Cyclointegrin |
| Kingdom | Organic compounds |
| Exact Mass | 368.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H20O6/c1-21(2)7-6-14-19(24)18-15(23)9-12(25-3)10-17(18)26-20(14)13-5-4-11(22)8-16(13)27-21/h4-5,8-10,22-23H,6-7H2,1-3H3 |
| Smiles | CC1(CCC2=C(C3=C(O1)C=C(C=C3)O)OC4=CC(=CC(=C4C2=O)O)OC)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Chromones |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Reference:ISBN:9788172360481