4-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-8-[8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol
PubChem CID: 102115508
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 280.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CCCC(C4CC(C5CCCCC5)CC5C4CCCC5C4CC(C5CCCCC5)CC5C(C6CC(C7CCCCC7)CC7CCCCC76)CCCC54)C3C2)CC1 |
| Np Classifier Class | Flavans, Proanthocyanins |
| Deep Smiles | Occcccc6))COccCC6)ccO)cccc6OCCC6))cccccc6))O)))))))))O))))))cO)ccc6CCCOcc6cO)ccc6CCCOcc6cO)ccc6)O)))))))cccccc6))O)))))))))O)))))))cccccc6))O)))))))))O |
| Heavy Atom Count | 76.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CC(C3CCCC4C(C5CCCC6C(C7CCCC8CCC(C9CCCCC9)OC87)CC(C7CCCCC7)OC65)CC(C5CCCCC5)OC34)C3CCCCC3O2)CC1 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1880.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-8-[8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 9.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C60H50O16 |
| Scaffold Graph Node Bond Level | c1ccc(C2CC(c3cccc4c3OC(c3ccccc3)CC4c3cccc4c3OC(c3ccccc3)CC4c3cccc4c3OC(c3ccccc3)CC4)c3ccccc3O2)cc1 |
| Inchi Key | HDWMKPOFFLEFOW-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | leucopelargonidin tetramer |
| Esol Class | Insoluble |
| Functional Groups | cO, cOC |
| Compound Name | 4-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-8-[8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol |
| Exact Mass | 1026.31 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1026.31 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 1027.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C60H50O16/c61-31-9-1-27(2-10-31)47-18-17-36-40(66)24-42(68)53(58(36)74-47)38-22-49(29-5-13-33(63)14-6-29)76-60-55(38)44(70)26-46(72)57(60)39-23-50(30-7-15-34(64)16-8-30)75-59-54(43(69)25-45(71)56(39)59)37-21-48(28-3-11-32(62)12-4-28)73-51-20-35(65)19-41(67)52(37)51/h1-16,19-20,24-26,37-39,47-50,61-72H,17-18,21-23H2 |
| Smiles | C1CC2=C(C(=C(C=C2O)O)C3CC(OC4=C3C(=CC(=C4C5CC(OC6=C(C(=CC(=C56)O)O)C7CC(OC8=CC(=CC(=C78)O)O)C9=CC=C(C=C9)O)C2=CC=C(C=C2)O)O)O)C2=CC=C(C=C2)O)OC1C1=CC=C(C=C1)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Cassia Fistula (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042084