Terflavin A
PubChem CID: 16175788
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| Compound Synonyms | terflavin A, ((10R,13R,14R,15S)-3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-13-((3,4,5-trihydroxybenzoyl)oxymethyl)-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, [(10R,13R,14R,15S)-3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-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, CHEMBL504094 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 511.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCC2CC(C)C3CCCCC3C3CCCCC3C(C)CC2C1CC(C)C1CCCCC1C1CCC2CC(C)C3CCCC4CC(C)C1C2C43)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OCO[C@H]COC=O)cccO)ccc6)O))O))))))))[C@H][C@H][C@H]6OC=O)cccO)ccc6-ccC=O)O%14))cccc6O))O))O))))))O))O)))))))))OC=O)cccO)ccc6ccO)cO)ccc6c=O)occ6cc=O)o%10))ccc6O))O)))))))))))))))O))O |
| Heavy Atom Count | 78.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OCC1OCC2OC(O)C3CCCCC3C3CCCCC3C(O)OC2C1OC(O)C1CCCCC1C1CCC2OC(O)C3CCCC4OC(O)C1C2C43)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2290.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(10R,13R,14R,15S)-3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-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 |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C48H30O30 |
| Scaffold Graph Node Bond Level | O=C(OCC1OCC2OC(=O)c3ccccc3-c3ccccc3C(=O)OC2C1OC(=O)c1ccccc1-c1ccc2oc(=O)c3cccc4oc(=O)c1c2c43)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GUFQOTZNNCMJKO-XYVIXAOVSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.125 |
| Logs | -7.163 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.196 |
| Synonyms | terflavin a |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)O, c=O, cC(=O)OC, cO, coc |
| Compound Name | Terflavin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1086.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1086.08 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1086.7 |
| 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 |
| Esol | -9.131962779487182 |
| Inchi | InChI=1S/C48H30O30/c49-13-1-8(2-14(50)27(13)55)42(65)72-7-19-37(40-41(48(71)73-19)78-45(68)10-4-16(52)29(57)33(61)21(10)20-9(44(67)77-40)3-15(51)28(56)32(20)60)74-43(66)11-5-17(53)30(58)34(62)22(11)24-26-25-23-12(46(69)75-39(25)36(64)35(24)63)6-18(54)31(59)38(23)76-47(26)70/h1-6,19,37,40-41,48-64,71H,7H2/t19-,37-,40+,41-,48?/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC1=C9C(=CC(=C1O)O)C(=O)O8)O)O)O)O)O |
| Nring | 10.0 |
| 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 Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Terminalia Macroptera (Plant) Rel Props:Source_db:npass_chem_all