Woodfordin I
PubChem CID: 16130412
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| Compound Synonyms | Woodfordin I, 145851-27-0, D-Glucose,cyclic-4,6-((1S)-4,4'-bis(6-carboxy-2,3,4-trihydroxyphenoxy)-5,5',6,6'-tetrahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate)-3-(3,4,5-trihydroxybenzoate), cyclic diester with D-glucose cyclic 4-2':6-2-((1S)-4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy(1,1'-bipeenyl)-2,2'-dicarboxylate)-(3,4,5-trihydroxybenzoate), 2-[diformyl-heptadecahydroxy-hexaoxo-bis[(3,4,5-trihydroxybenzoyl)oxy][?]yl]oxy-3,4,5-trihydroxy-benzoic acid, D-Glucose,cyclic-4,6-[(1S)-4,4'-bis(6-carboxy-2,3,4-trihydroxyphenoxy)-5,5',6,6'-tetrahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate]-3-(3,4,5-trihydroxybenzoate), cyclic diester with 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'-bipeenyl]-2,2'-dicarboxylate]-(3,4,5-trihydroxybenzoate) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 836.0 |
| Hydrogen Bond Donor Count | 27.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCC(C)C2CCCCC2CC2CCC3C(C2)C(C)CC(CCCC(C)C2CC(CC4CCCCC4)CCC23)C(CC(C)C2CCCCC2)CCC(C)C2CCCCC2CC2CCC3C(C2)C(C)CCCC1CC(C)C1CCCCC13)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O=CCOC=O)cccO)ccc6OcccC=O)OCCO)COC=O)cc-c%11cc%15O))O)))cO)ccc6)O))O)))))))CCOC=O)ccOcccC=O)OCC%32OC=O)cccO)ccc6)O))O))))))))CO)COC=O)cc-c%11cc%15O))O)))cO)ccc6)Occcccc6O))O))O)))C=O)O))))))O))))))))))))))))cO)ccc6)O))O)))))))C=O)))OC=O)cccO)ccc6)O))O))))))))))))))))))O))O |
| Heavy Atom Count | 124.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OC1COC(O)C2CCCCC2OC2CCC3C(C2)C(O)OC(CCOC(O)C2CC(OC4CCCCC4)CCC23)C(OC(O)C2CCCCC2)COC(O)C2CCCCC2OC2CCC3C(C2)C(O)OCCC1OC(O)C1CCCCC13)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3800.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[11,37-diformyl-4,5,6,14,21,22,25,26,30,31,32,44,45,46,49,50,56-heptadecahydroxy-9,17,35,41,53,59-hexaoxo-12,38-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,16,28,36,40,54,60-octaoxanonacyclo[37.11.6.413,27.03,8.018,23.029,34.042,47.048,52.024,58]hexaconta-1(50),3,5,7,18,20,22,24,26,29,31,33,42,44,46,48,51,57-octadecaen-20-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 | C75H52O49 |
| Scaffold Graph Node Bond Level | O=C(OC1COC(=O)c2ccccc2Oc2ccc3c(c2)C(=O)OC(CCOC(=O)c2cc(Oc4ccccc4)ccc2-3)C(OC(=O)c2ccccc2)COC(=O)c2ccccc2Oc2ccc3c(c2)C(=O)OCCC1OC(=O)c1ccccc1-3)c1ccccc1 |
| Inchi Key | MNGUZAPPIPZQQR-UHFFFAOYSA-N |
| Rotatable Bond Count | 11.0 |
| Synonyms | woodfordin i |
| Functional Groups | CC=O, CO, cC(=O)O, cC(=O)OC, cO, cOc |
| Compound Name | Woodfordin I |
| Exact Mass | 1736.16 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1736.16 |
| Hydrogen Bond Acceptor Count | 49.0 |
| Molecular Weight | 1737.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C75H52O49/c76-12-38-65(123-68(106)16-1-25(78)44(88)26(79)2-16)63-33(86)14-114-70(108)19-10-36(51(95)54(98)41(19)40-18(72(110)121-63)5-29(82)46(90)53(40)97)117-61-23(7-31(84)48(92)58(61)102)74(112)120-39(13-77)66(124-69(107)17-3-27(80)45(89)28(81)4-17)64-34(87)15-115-71(109)20-9-35(116-60-22(67(104)105)6-30(83)47(91)57(60)101)50(94)55(99)42(20)43-21(73(111)122-64)11-37(52(96)56(43)100)118-62-24(75(113)119-38)8-32(85)49(93)59(62)103/h1-13,33-34,38-39,63-66,78-103H,14-15H2,(H,104,105) |
| Smiles | C1C(C2C(C(OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC(C(COC(=O)C6=CC(=C(C(=C65)O)O)OC7=C(C(=C(C=C7C(=O)O)O)O)O)O)C(C(OC(=O)C8=CC(=C(C(=C8OC9=C(C(=C(C(=C9)C(=O)O1)C1=C(C(=C(C=C1C(=O)O2)O)O)O)O)O)O)O)O)C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)C=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; ISBN:9788185042145