8-[(E)-2-[2-(5,7-dimethoxy-2-oxochromen-8-yl)-1-methylcyclohex-3-en-1-yl]ethenyl]-5,7-dimethoxychromen-2-one
PubChem CID: 101999460
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC(CCC3CCCCC3C3CCCC4CCC(C)CC43)C2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccOC))ccc6/C=C/CC)CCC=CC6ccOC))cccc6oc=O)cc6))))))OC)))))))))))))))oc=O)cc6 |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCC(CCC3CCCCC3C3CCCC4CCC(O)OC43)C2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-[(E)-2-[2-(5,7-dimethoxy-2-oxochromen-8-yl)-1-methylcyclohex-3-en-1-yl]ethenyl]-5,7-dimethoxychromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H30O8 |
| Scaffold Graph Node Bond Level | O=c1ccc2cccc(C=CC3CCC=CC3c3cccc4ccc(=O)oc34)c2o1 |
| Inchi Key | WDGPQNGHPASOCI-FYWRMAATSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | toddasin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=CC, c/C=C/C, c=O, cOC, coc |
| Compound Name | 8-[(E)-2-[2-(5,7-dimethoxy-2-oxochromen-8-yl)-1-methylcyclohex-3-en-1-yl]ethenyl]-5,7-dimethoxychromen-2-one |
| Exact Mass | 530.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 530.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C31H30O8/c1-31(15-13-20-23(35-3)16-22(34-2)18-9-11-26(32)38-29(18)20)14-7-6-8-21(31)28-25(37-5)17-24(36-4)19-10-12-27(33)39-30(19)28/h6,8-13,15-17,21H,7,14H2,1-5H3/b15-13+ |
| Smiles | CC1(CCC=CC1C2=C(C=C(C3=C2OC(=O)C=C3)OC)OC)/C=C/C4=C(C=C(C5=C4OC(=O)C=C5)OC)OC |
| 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 Toddalia Asiatica (Plant) Rel Props:Reference:ISBN:9788185042114; ISBN:9788185042145