9-[(E)-4-[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbut-2-enoxy]furo[3,2-g]chromen-7-one
PubChem CID: 12302378
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCC3C(CCCCCCCCCCC3C4CCCC4CC4CCC(C)CC43)C2C1 |
| Np Classifier Class | Furocoumarins |
| Deep Smiles | C/C=CCOccoccc5ccc9oc=O)cc6))))))))))))))))/COCCCOccoccc5ccc9oc=O)cc6)))))))))))))))O))C)C |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3C(OCCCCOCCCOC3C4OCCC4CC4CCC(O)OC43)C2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-[(E)-4-[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbut-2-enoxy]furo[3,2-g]chromen-7-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H28O10 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3ccoc3c(OCC=CCOCCCOc3c4occc4cc4ccc(=O)oc34)c2o1 |
| Inchi Key | GLGOFDCTFNYYFK-QGMBQPNBSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | candicanin |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CO, COC, c=O, cOC, coc |
| Compound Name | 9-[(E)-4-[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbut-2-enoxy]furo[3,2-g]chromen-7-one |
| Exact Mass | 572.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 572.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H28O10/c1-18(8-11-38-30-26-21(9-12-36-26)14-19-4-6-24(34)41-28(19)30)16-40-32(2,3)23(33)17-39-31-27-22(10-13-37-27)15-20-5-7-25(35)42-29(20)31/h4-10,12-15,23,33H,11,16-17H2,1-3H3/b18-8+ |
| Smiles | C/C(=C\COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)/COC(C)(C)C(COC4=C5C(=CC6=C4OC=C6)C=CC(=O)O5)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Heracleum Candicans (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Heracleum Lanatum (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084