Woodfordin B
PubChem CID: 16130309
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| Compound Synonyms | Woodfordin B, 127243-66-7, D-Glucose, cyclic 4,6-((1S)-4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 3-(3,4,5-trihydroxybenzoate), 2-ester with alpha-D-glucopyranose 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) 1,2,3-tris(3,4,5-trihydroxybenzoate), [1-formyl-2-[heptahydroxy(dioxo)[?]yl]-2-(3,4,5-trihydroxybenzoyl)oxy-ethyl] 3,4,5-trihydroxy-2-[pentahydroxy-dioxo-tris[(3,4,5-trihydroxybenzoyl)oxy][?]yl]oxy-benzoate, D-Glucose, cyclic 4,6-[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] 3-(3,4,5-trihydroxybenzoate), 2-ester with .alpha.-D-glucopyranose 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] 1,2,3-tris(3,4,5-trihydroxybenzoate) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 818.0 |
| Hydrogen Bond Donor Count | 27.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC(CCC(C)C1CCCCC1CC1CCC2C(C1)C(C)CCC1CC(CC(C)C3CCCCC3)C(CC(C)C3CCCCC3)C(CC(C)C3CCCCC3)C1CC(C)C1CCCCC12)C1CCCC(C)C2CCCCC2C2CCCC(C2)C(C)C1)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O=CCCCOC=O)ccc-ccC=O)OCC%12O)))))cccc6O))O))O)))))ccc6O))O))O))))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6OcccC=O)OCCOCOC=O)cccO)ccc6)O))O)))))))CCC6OC=O)cc-c%15cc%19O))O)))cO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))))))))))O))O |
| Heavy Atom Count | 123.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1OC(C(COC(O)C2CCCCC2OC2CCC3C(C2)C(O)OCC2OC(OC(O)C4CCCCC4)C(OC(O)C4CCCCC4)C(OC(O)C4CCCCC4)C2OC(O)C2CCCCC23)OC(O)C2CCCCC2)CCOC(O)C2CCCCC2C2CCCC1C2 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3700.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1-(3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-12-yl)-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 3,4,5-trihydroxy-2-[[3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C75H54O48 |
| Scaffold Graph Node Bond Level | O=C1OC(C(COC(=O)c2ccccc2Oc2ccc3c(c2)C(=O)OCC2OC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C2OC(=O)c2ccccc2-3)OC(=O)c2ccccc2)CCOC(=O)c2ccccc2-c2cccc1c2 |
| Inchi Key | PWJROHFKBLXARN-UHFFFAOYSA-N |
| Rotatable Bond Count | 20.0 |
| Synonyms | woodfordin b, woodfordins b |
| Functional Groups | CC=O, CO, cC(=O)OC, cC(=O)OC(C)OC, cO, cOc |
| Compound Name | Woodfordin B |
| Exact Mass | 1722.18 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1722.18 |
| Hydrogen Bond Acceptor Count | 48.0 |
| Molecular Weight | 1723.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C75H54O48/c76-14-40(62(119-66(104)17-1-27(77)47(91)28(78)2-17)61-38(88)15-113-70(108)22-10-35(85)51(95)55(99)42(22)21-9-25(73(111)118-61)46(90)58(102)45(21)89)116-74(112)26-12-37(87)53(97)59(103)60(26)115-39-13-24-44(57(101)54(39)98)43-23(11-36(86)52(96)56(43)100)72(110)120-63-41(16-114-71(24)109)117-75(123-69(107)20-7-33(83)50(94)34(84)8-20)65(122-68(106)19-5-31(81)49(93)32(82)6-19)64(63)121-67(105)18-3-29(79)48(92)30(80)4-18/h1-14,38,40-41,61-65,75,77-103H,15-16H2 |
| Smiles | C1C(C(OC(=O)C2=C(C(=C(C(=C2)C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C(C(C=O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)OCC7C(C(C(C(O7)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C16)O)O)O)O)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:https://www.ncbi.nlm.nih.gov/pubmed/2393947