Kzeyiyxacmutrm-uhfffaoysa-
PubChem CID: 44631480
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| Compound Synonyms | KZEYIYXACMUTRM-UHFFFAOYSA-, 2,3-Di-O-galloyl-4,6-(S)-hexahydroxydiphenoylgluconic acid, InChI=1/C34H26O23/c35-12-1-8(2-13(36)21(12)42)31(50)56-28(29(30(48)49)57-32(51)9-3-14(37)22(43)15(38)4-9)27-18(41)7-54-33(52)10-5-16(39)23(44)25(46)19(10)20-11(34(53)55-27)6-17(40)24(45)26(20)47/h1-6,18,27-29,35-47H,7H2,(H,48,49) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 405.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC(CC(C)C1CCCCC1)C1CCCC(C)C2CCCCC2C2CCCCC2C(C)C1)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OCCOC=O)cccO)ccc6-ccC=O)OC%15CCC=O)O))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O)))))))O))O |
| Heavy Atom Count | 57.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OCC(OC(O)C1CCCCC1)C1CCOC(O)C2CCCCC2C2CCCCC2C(O)O1)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]propanoic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H26O23 |
| Scaffold Graph Node Bond Level | O=C(OCC(OC(=O)c1ccccc1)C1CCOC(=O)c2ccccc2-c2ccccc2C(=O)O1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KZEYIYXACMUTRM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1470588235294117 |
| Logs | -3.036 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.349 |
| Synonyms | punigluconin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CO, cC(=O)OC, cO |
| Compound Name | Kzeyiyxacmutrm-uhfffaoysa- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 802.086 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 802.086 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 802.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.169744747368425 |
| Inchi | InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)42)31(50)56-28(29(30(48)49)57-32(51)9-3-14(37)22(43)15(38)4-9)27-18(41)7-54-33(52)10-5-16(39)23(44)25(46)19(10)20-11(34(53)55-27)6-17(40)24(45)26(20)47/h1-6,18,27-29,35-47H,7H2,(H,48,49) |
| Smiles | C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C(C(C(=O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Lagerstroemia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all