Prodelphinidin A2 3'-gallate
PubChem CID: 14521014
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| Compound Synonyms | Prodelphinidin A2 3'-gallate, Epigallocatechin-(2beta->7,4beta->8)-epigallocatechin-3-O-gallate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 317.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CCC3CC4(C5CCCCC5)CC5CCCCC5C(C4)C3C2CC1C1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Proanthocyanins |
| Deep Smiles | OcccO)ccc6)OCCC6ccO6)cccc6OCCC6)OC=O)cccO)ccc6)O))O))))))))cccO)ccc6)O))O)))))))))O))))))O))cccO)ccc6)O))O |
| Heavy Atom Count | 55.0 |
| Classyfire Class | Flavonoids |
| Description | Constituent of oolong tea (Camellia sinensis variety viridis). Prodelphinidin A2 3'-gallate is found in tea. |
| Scaffold Graph Node Level | OC(OC1CC2CCC3OC4(C5CCCCC5)CC(C5CCCCC5O4)C3C2OC1C1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-6-yl] 3,4,5-trihydroxybenzoate |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Biflavonoids and polyflavonoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H28O18 |
| Scaffold Graph Node Bond Level | O=C(OC1Cc2ccc3c(c2OC1c1ccccc1)C1CC(c2ccccc2)(Oc2ccccc21)O3)c1ccccc1 |
| Inchi Key | WXQMTHFXSUBUEQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 3'-Galloylprodelphinidin A2, Epigallocatechin-(2beta->7,4beta->8)-epigallocatechin-3-O-gallate, Prodelphinidin A2 3'-gallate, Prodelphinidin a2 3'-gallic acid, 9,17,19,21-Tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoic acid, prodelphinidin a2 3-gallate |
| Esol Class | Poorly soluble |
| Functional Groups | CO, cC(=O)OC, cO, cOC, cOC(c)(C)Oc |
| Compound Name | Prodelphinidin A2 3'-gallate |
| Kingdom | Organic compounds |
| Exact Mass | 760.128 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 760.128 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 760.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H28O18/c38-14-7-17(40)27-24(8-14)54-37(13-5-22(45)32(49)23(46)6-13)35(50)29(27)28-25(55-37)10-16(39)15-9-26(52-36(51)12-3-20(43)31(48)21(44)4-12)33(53-34(15)28)11-1-18(41)30(47)19(42)2-11/h1-8,10,26,29,33,35,38-50H,9H2 |
| Smiles | C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Biflavonoids and polyflavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729