Isoschimawalin A
PubChem CID: 16130370
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| Compound Synonyms | Isoschimawalin A, 143201-45-0, D-Glucose, cyclic 4-2:6-2'-((1S)-4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 2-(2-((5,10-dihydro-3,7,8-trihydroxy-5,10-dioxo(1)benzopyrano(5,4,3-cde)(1)benzopyran-2-yl)oxy)-3,4,5-trihydroxybenzoate)-3-(3,4,5-trihydroxybenzoate), 2-[hexahydroxy-dioxo-[3-oxo-1-(3,4,5-trihydroxybenzoyl)oxy-2-[3,4,5-trihydroxy-2-[trihydroxy(dioxo)[?]yl]oxy-benzoyl]oxy-propyl][?]yl]oxy-3,4,5-trihydroxy-benzoic acid, D-Glucose, cyclic 4.fwdarw.2:6.fwdarw.2'-[(1S)-4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] 2-[2-[(5,10-dihydro-3,7,8-trihydroxy-5,10-dioxo[1]benzopyrano[5,4,3-cde][1]benzopyran-2-yl)oxy]-3,4,5-trihydroxybenzoate]-3-(3,4,5-trihydroxybenzoate) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 595.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC(CCC(C)C1CCCCC1CC1CC2CC(C)C3CCCC4CC(C)C(C1)C2C43)C1CCCC(C)C2CCCCC2C2CCC(CC3CCCCC3)CC2CC1C)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O=CCCCCO)COC=O)cc-ccOC%11=O)))ccOcccccc6O))O))O)))C=O)O)))))cc6O))O))))))cO)ccc6)O))O))))))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6Occcc=O)occc6cc%10O))oc=O)c6ccc%10O))O)))))))))))))))))O))O |
| Heavy Atom Count | 90.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OC(COC(O)C1CCCCC1OC1CC2OC(O)C3CCCC4OC(O)C(C1)C2C43)C1CCOC(O)C2CCCCC2C2CCC(OC3CCCCC3)CC2OC1O)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2670.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[3,4,11,17,18,19-hexahydroxy-9,14-dioxo-10-[3-oxo-1-(3,4,5-trihydroxybenzoyl)oxy-2-[3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoyl]oxypropyl]-8,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoic acid |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C55H34O35 |
| Scaffold Graph Node Bond Level | O=C(OC(COC(=O)c1ccccc1Oc1cc2oc(=O)c3cccc4oc(=O)c(c1)c2c43)C1CCOC(=O)c2ccccc2-c2ccc(Oc3ccccc3)cc2OC1=O)c1ccccc1 |
| Inchi Key | QHUFBIOFLFOWEC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | isoschimawalin a |
| Esol Class | Poorly soluble |
| Functional Groups | CC=O, CO, c=O, cC(=O)O, cC(=O)OC, cO, cOC(C)=O, cOc, coc |
| Compound Name | Isoschimawalin A |
| Exact Mass | 1254.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1254.09 |
| Hydrogen Bond Acceptor Count | 35.0 |
| Molecular Weight | 1254.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C55H34O35/c56-9-27(87-54(81)16-6-21(61)36(67)43(74)45(16)84-25-7-14-30-29-13(52(79)90-48(30)39(25)70)4-22(62)37(68)47(29)89-53(14)80)46(88-50(77)11-1-17(57)33(64)18(58)2-11)31-23(63)10-83-51(78)12-3-19(59)34(65)40(71)28(12)32-24(86-55(31)82)8-26(38(69)41(32)72)85-44-15(49(75)76)5-20(60)35(66)42(44)73/h1-9,23,27,31,46,57-74H,10H2,(H,75,76) |
| Smiles | C1C(C(C(=O)OC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)OC4=C(C(=C(C=C4C(=O)O)O)O)O)C(C(C=O)OC(=O)C5=CC(=C(C(=C5OC6=C(C7=C8C(=C6)C(=O)OC9=C8C(=CC(=C9O)O)C(=O)O7)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)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 Woodfordia Fruticosa (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172363093