2-(3,4-dihydroxyphenyl)-8-[8-[3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
PubChem CID: 71438929
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 331.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CCCC(C4CC(C5CCCCC5)CC5C(C6CC(C7CCCCC7)CC7CCCCC76)CCCC45)C3C2)CC1 |
| Np Classifier Class | Proanthocyanins |
| Deep Smiles | Occcccc6)OCCC6ccO)cccc6OCcccO)ccc6)O))O)))))CC6ccO)cccc6OCCC6)O))cccccc6)O))O)))))))))O))))))O)))))))))))O))cccO)ccc6)O))O |
| Heavy Atom Count | 63.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CC(C3CCCC4C(C5CCCC6CCC(C7CCCCC7)OC65)CC(C5CCCCC5)OC34)C3CCCCC3O2)CC1 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-8-[8-[3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C45H38O18 |
| Scaffold Graph Node Bond Level | c1ccc(C2CC(c3cccc4c3OC(c3ccccc3)CC4c3cccc4c3OC(c3ccccc3)CC4)c3ccccc3O2)cc1 |
| Inchi Key | RKJVANRASYOWEX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | dolabriproanthocyanidin |
| Esol Class | Poorly soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | 2-(3,4-dihydroxyphenyl)-8-[8-[3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| Exact Mass | 866.206 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 866.206 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 866.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C45H38O18/c46-18-2-3-19-32(12-18)61-42(16-8-27(52)37(57)28(53)9-16)39(59)33(19)35-23(48)6-4-20-34(40(60)43(63-44(20)35)17-10-29(54)38(58)30(55)11-17)36-26(51)14-24(49)21-13-31(56)41(62-45(21)36)15-1-5-22(47)25(50)7-15/h1-12,14,31,33-34,39-43,46-60H,13H2 |
| Smiles | C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C=CC(=C4C5C(C(OC6=C5C=CC(=C6)O)C7=CC(=C(C(=C7)O)O)O)O)O)C8=CC(=C(C(=C8)O)O)O)O)O)O)C9=CC(=C(C=C9)O)O)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 Xylia Xylocarpa (Plant) Rel Props:Reference:ISBN:9788185042084