Heterophylliin A
PubChem CID: 471120
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| Compound Synonyms | 87687-52-3, Heterophylliin A, SCHEMBL12824705, CHEBI:167703, DTXSID201102546, 1,3-Digalloyl-4,6-HHDP-glucose, Pedunculagin II (Digalloyl-HHDP-hex), 1,3-Digalloyl-4,6-hexahydroxydiphenoylglucose, 1,3-Di-O-galloyl-4,6-(S)-hexahydroxydiphenoyl-a-D-glucopyranose, 1,3-Di-O-galloyl-4,6-O-hexahydroxydiphenoyl-, A-D-glucopyranose, [3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate, , inverted exclamation mark-D-Glucopyranose, cyclic 4,6-[(1S)-4,4 inverted exclamation marka,5,5 inverted exclamation marka,6,6 inverted exclamation marka-hexahydroxy[1,1 inverted exclamation marka-biphenyl]-2,2 inverted exclamation marka-dicarboxylate] 1,3-bis(3,4,5-trihydroxybenzoate), 139975-10-3, I+/--D-Glucopyranose, cyclic 4,6-[(1S)-4,4a(2),5,5a(2),6,6a(2)-hexahydroxy[1,1a(2)-biphenyl]-2,2a(2)-dicarboxylate] 1,3-bis(3,4,5-trihydroxybenzoate) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 377.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC2C(CC(C)C2CCCCC2)C1)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OCCOCCC6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6-ccC=O)OC%15)))cccc6O))O))O))))))O))O))))))))))OC=O)cccO)ccc6)O))O |
| Heavy Atom Count | 56.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OC1CC(OC(O)C2CCCCC2)C2OC(O)C3CCCCC3C3CCCCC3C(O)OCC2O1)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate |
| Class | Tannins |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydrolyzable tannins |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H26O22 |
| Scaffold Graph Node Bond Level | O=C(OC1CC(OC(=O)c2ccccc2)C2OC(=O)c3ccccc3-c3ccccc3C(=O)OCC2O1)c1ccccc1 |
| Inchi Key | NLDMNSXOCDLTTB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 1,3-Di-O-galloyl-4,6-(S)-hexahydroxydiphenoyl-a-D-glucopyranose, 3,4,5,12,21,22,23-Heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoic acid, heterophylliin a |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cC(=O)OC, cC(=O)OC(C)OC, cO |
| Compound Name | Heterophylliin A |
| Kingdom | Organic compounds |
| Exact Mass | 786.092 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 786.092 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 786.6 |
| 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/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)55-29-27(47)34(56-31(49)9-3-14(37)22(42)15(38)4-9)53-18-7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(33(51)54-28(18)29)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-47H,7H2 |
| Smiles | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Hydrolyzable tannins |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Woodfordia Fruticosa (Plant) Rel Props:Reference:ISBN:9788172363093