This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Woodfordin A

PubChem CID: 16130308

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms Woodfordin A, 127243-65-6, [(2S,3R,4S,5R,6R)-5-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-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, DTXSID60155484, beta-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), 2-ester with beta-D-glucopyranose 1,3,6-tris(3,4,5-trihydroxybenzoate), ((2S,3R,4S,5R,6R)-5-hydroxy-2,4-bis((3,4,5-trihydroxybenzoyl)oxy)-6-((3,4,5-trihydroxybenzoyl)oxymethyl)oxan-3-yl) 3,4,5-trihydroxy-2-(((10R,11S,12R,13S,15R)-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, (2S,3R,4S,5R,6R)-5-Hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-((3,4,5-trihydroxybenzoyloxy)methyl)oxan-3-yl 3,4,5-trihydroxy-2-(((10R,11R,12S,13R,15S)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo(17.4.0.0,.0,)tricosa-1(23),2,4,6,19,21-hexaen-21-yl)oxy)benzoic acid, (2S,3R,4S,5R,6R)-5-Hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxy-2-{[(10R,11R,12S,13R,15S)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0,.0,]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy}benzoic acid, DTXCID1077975, .beta.-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), 2-ester with .beta.-D-glucopyranose 1,3,6-tris(3,4,5-trihydroxybenzoate), [(2S,3R,4S,5R,6R)-5-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-3-yl] 3,4,5-trihydroxy-2-[pentahydroxy-dioxo-tris[(3,4,5-trihydroxybenzoyl)oxy][?]yl]oxy-benzoate
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 811.0
Hydrogen Bond Donor Count 27.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CCC1CC(CC(C)C2CCCCC2)C(CC(C)C2CCCCC2CC2CCC3C(C2)C(C)CCC2CC(CC(C)C4CCCCC4)C(CC(C)C4CCCCC4)C(CC(C)C4CCCCC4)C2CC(C)C2CCCCC23)C(CC(C)C2CCCCC2)C1)C1CCCCC1
Np Classifier Class Gallotannins
Deep Smiles O[C@@H][C@@H]COC=O)cccO)ccc6)O))O))))))))O[C@H][C@@H][C@H]6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6OcccC=O)OC[C@H]O[C@@H]OC=O)cccO)ccc6)O))O)))))))[C@@H][C@H][C@@H]6OC=O)cc-c%15cc%19O))O)))cO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))))))))))O))O))))))))OC=O)cccO)ccc6)O))O
Heavy Atom Count 123.0
Classyfire Class Tannins
Scaffold Graph Node Level OC(OCC1CC(OC(O)C2CCCCC2)C(OC(O)C2CCCCC2OC2CCC3C(C2)C(O)OCC2OC(OC(O)C4CCCCC4)C(OC(O)C4CCCCC4)C(OC(O)C4CCCCC4)C2OC(O)C2CCCCC23)C(OC(O)C2CCCCC2)O1)C1CCCCC1
Classyfire Subclass Hydrolyzable tannins
Isotope Atom Count 0.0
Molecular Complexity 3620.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name [(2S,3R,4S,5R,6R)-5-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-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
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 3.9
Gsk 4 400 Rule False
Molecular Formula C75H56O48
Scaffold Graph Node Bond Level O=C(OCC1CC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2Oc2ccc3c(c2)C(=O)OCC2OC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C2OC(=O)c2ccccc2-3)C(OC(=O)c2ccccc2)O1)c1ccccc1
Prediction Swissadme 0.0
Inchi Key HUDRVRFMJDNTKX-GBDOURBHSA-N
Fcsp3 0.16
Logs -1.94
Rotatable Bond Count 24.0
Logd 1.422
Synonyms woodfordin a, woodfordins a
Functional Groups CO, cC(=O)OC, cC(=O)O[C@@H](C)OC, cO, cOc
Compound Name Woodfordin A
Prediction Hob Swissadme 0.0
Exact Mass 1724.19
Formal Charge 0.0
Monoisotopic Mass 1724.19
Hydrogen Bond Acceptor Count 48.0
Molecular Weight 1725.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -11.727973048780491
Inchi InChI=1S/C75H56O48/c76-27-1-18(2-28(77)46(27)90)65(103)112-16-42-55(99)61(118-66(104)19-3-29(78)47(91)30(79)4-19)63(74(115-42)122-69(107)22-9-35(84)50(94)36(85)10-22)121-73(111)26-14-40(89)53(97)58(102)59(26)114-41-15-25-45(57(101)54(41)98)44-24(13-39(88)52(96)56(44)100)72(110)117-60-43(17-113-71(25)109)116-75(123-70(108)23-11-37(86)51(95)38(87)12-23)64(120-68(106)21-7-33(82)49(93)34(83)8-21)62(60)119-67(105)20-5-31(80)48(92)32(81)6-20/h1-15,42-43,55,60-64,74-102H,16-17H2/t42-,43-,55-,60-,61+,62+,63-,64-,74+,75+/m1/s1
Smiles C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)O[C@@H]9[C@H]([C@@H]([C@H](O[C@H]9OC(=O)C1=CC(=C(C(=C1)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O
Nring 12.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Phenolic acids (C6-C1)

Back to Browse   Back to Home