CID 14886031
PubChem CID: 14886031
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| Compound Synonyms | 103744-86-1, [4,5,6-Trihydroxy-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)benzoate, FT161104 |
|---|---|
| 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(CCC1CCCCC1CC(C)C1CCCCC1C1CCC2CC(C)C3CCCC4CC(C)C1C2C43)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OCCO)OCCC6O))OC=O)cccO)ccc6ccO)cO)ccc6c=O)occ6cc=O)o%10))ccc6O))O)))))))))))))))O))O))))))))COC=O)cccO)ccc6)O))O |
| Heavy Atom Count | 56.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OCC1OCCCC1OC(O)C1CCCCC1C1CCC2OC(O)C3CCCC4OC(O)C1C2C43)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4,5,6-trihydroxy-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)benzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H24O22 |
| Scaffold Graph Node Bond Level | O=C(OCC1OCCCC1OC(=O)c1ccccc1-c1ccc2oc(=O)c3cccc4oc(=O)c1c2c43)c1ccccc1 |
| Inchi Key | UKIPVDAOZKIZJT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | terflavin b |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)O, c=O, cC(=O)OC, cO, coc |
| Compound Name | CID 14886031 |
| Exact Mass | 784.076 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 784.076 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 784.5 |
| 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/C34H24O22/c35-9-1-6(2-10(36)19(9)39)30(47)52-5-13-27(25(45)26(46)34(51)53-13)54-31(48)7-3-11(37)20(40)22(42)14(7)16-18-17-15-8(32(49)55-29(17)24(44)23(16)43)4-12(38)21(41)28(15)56-33(18)50/h1-4,13,25-27,34-46,51H,5H2 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)O)O)O)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C5C6=C4C(=O)OC7=C6C(=CC(=C7O)O)C(=O)O5)O)O)O)O)O |
| 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 Terminalia Chebula (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145