[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)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
PubChem CID: 101587737
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 311.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)C1CCCCC1C1CCC2CC(C)C3CCCC4CC(C)C1C2C43 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OC[C@H]O[C@@H]O)[C@@H][C@H][C@@H]6OC=O)cccO)ccc6ccO)cO)ccc6c=O)occ6cc=O)o%10))ccc6O))O)))))))))))))))O))O))))))))O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OC1CCCOC1)C1CCCCC1C1CCC2OC(O)C3CCCC4OC(O)C1C2C43 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)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 | -1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H20O18 |
| Scaffold Graph Node Bond Level | O=C(OC1CCCOC1)c1ccccc1-c1ccc2oc(=O)c3cccc4oc(=O)c1c2c43 |
| Inchi Key | KLGPORNWEXMEEM-PFLNWGCMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | terflavin d |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@H](C)O, c=O, cC(=O)OC, cO, coc |
| Compound Name | [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)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 |
| Exact Mass | 632.065 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.065 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 632.4 |
| 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/C27H20O18/c28-3-8-21(19(36)20(37)27(41)42-8)43-24(38)4-1-6(29)14(31)16(33)9(4)11-13-12-10-5(25(39)44-23(12)18(35)17(11)34)2-7(30)15(32)22(10)45-26(13)40/h1-2,8,19-21,27-37,41H,3H2/t8-,19-,20-,21-,27-/m1/s1 |
| Smiles | C1=C2C3=C(C(=C1O)O)OC(=O)C4=C3C(=C(C(=C4C5=C(C(=C(C=C5C(=O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)CO)O)O)O)O)O)OC2=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