Vitilagin
PubChem CID: 131752915
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| Compound Synonyms | Vitilagin |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 383.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CC2CCC(C)C3CC(C)C4CC5CCCC(C(C)CC2C(CC(C)C2CCCCC2)C1)C5C3C4)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OCCOCCC6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6CC=CC=O)CO8)C6O)O))O))))C=O)OC%15)))))))O))))))))))OC=O)cccO)ccc6)O))O |
| Heavy Atom Count | 57.0 |
| Classyfire Class | Tannins |
| Description | Constituent of the leaves of Vitis vinifera (wine grape). Vitilagin is found in alcoholic beverages, fruits, and common grape. |
| Scaffold Graph Node Level | OC1CC2C(O)OCC3OC(OC(O)C4CCCCC4)CC(OC(O)C4CCCCC4)C3OC(O)C3CCCC4OC1CC2C43 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1,11,18,19,23,23-hexahydroxy-2,5,15-trioxo-10-(3,4,5-trihydroxybenzoyl)oxy-6,9,14,24-tetraoxapentacyclo[18.3.1.04,22.08,13.016,21]tetracosa-3,16,18,20-tetraen-12-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Class | Tannins |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydrolyzable tannins |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H26O23 |
| Scaffold Graph Node Bond Level | O=C1OCC2OC(OC(=O)c3ccccc3)CC(OC(=O)c3ccccc3)C2OC(=O)c2cccc3c2C2CC(O3)C(=O)C=C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPOXLICDNPVKBQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2647058823529412 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Synonyms | 1,11,18,19,23,23-Hexahydroxy-2,5,15-trioxo-10-(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraen-12-yl 3,4,5-trihydroxybenzoic acid, vitilagin |
| Esol Class | Soluble |
| Functional Groups | CO, cC(=O)OC, cC(=O)OC(C)OC, cO, cOC1(O)C(=O)C=C(C(=O)OC)CC1(O)O |
| Compound Name | Vitilagin |
| Kingdom | Organic compounds |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -3.733750010526319 |
| Inchi | InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)41)28(45)55-27-24(44)32(56-29(46)9-3-14(37)22(42)15(38)4-9)53-17-7-52-30(47)11-6-18(40)34(51)33(49,50)20(11)19-10(31(48)54-25(17)27)5-16(39)23(43)26(19)57-34/h1-6,17,20,24-25,27,32,35-39,41-44,49-51H,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(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O1)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 Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all