[(10R,11R,13R,14R,15S)-3,4,5,11,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-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: 101589227
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 444.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCC(CC(C)C3CCCCC3C3CCC4CC(C)C5CCCC6CC(C)C3C4C65)C2CC(C)C2CCCCC2C2CCCCC12 |
| 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))))))))OC=O)cccO)ccc6-ccC=O)O%14))ccO)cc6O))O)))))))O))O |
| Heavy Atom Count | 67.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1OC2COCC(OC(O)C3CCCCC3C3CCC4OC(O)C5CCCC6OC(O)C3C4C65)C2OC(O)C2CCCCC2C2CCCCC12 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1940.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(10R,11R,13R,14R,15S)-3,4,5,11,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-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 | 0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C41H26O26 |
| Scaffold Graph Node Bond Level | O=C1OC2COCC(OC(=O)c3ccccc3-c3ccc4oc(=O)c5cccc6oc(=O)c3c4c65)C2OC(=O)c2ccccc2-c2ccccc21 |
| Inchi Key | UCONUORHFFLSCV-QPGYFKEGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | terflavin c |
| Esol Class | Poorly soluble |
| Functional Groups | CO, CO[C@H](C)O, c=O, cC(=O)OC, cO, coc |
| Compound Name | [(10R,11R,13R,14R,15S)-3,4,5,11,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-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 | 934.071 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 934.071 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 934.6 |
| 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/C41H26O26/c42-5-14-31(34-35(41(61)62-14)67-38(58)7-2-11(44)23(48)27(52)16(7)15-6(37(57)66-34)1-10(43)22(47)26(15)51)63-36(56)8-3-12(45)24(49)28(53)17(8)19-21-20-18-9(39(59)64-33(20)30(55)29(19)54)4-13(46)25(50)32(18)65-40(21)60/h1-4,14,31,34-35,41-55,61H,5H2/t14-,31-,34+,35-,41-/m1/s1 |
| Smiles | C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4O)CO)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C7C8=C6C(=O)OC9=C8C(=CC(=C9O)O)C(=O)O7)O)O)O)O)O)OC2=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