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Rugosin E

PubChem CID: 16129738

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Compound Synonyms Rugosin E, 84744-51-4, DTXSID60233756, D-Glucose, cyclic 4-2':6-2-(4-(6-(((4,6-O-((4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-diyl)dicarbonyl)-2,3-bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl)oxy)carbonyl)-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 2,3-bis(3,4,5-trihydroxy, DTXCID90156247, [hexahydroxy-dioxo-bis[(3,4,5-trihydroxybenzoyl)oxy][?]yl] 2-[hexahydroxy-dioxo-[(1S,2R)-3-oxo-1,2-bis[(3,4,5-trihydroxybenzoyl)oxy]propyl][?]yl]oxy-3,4,5-trihydroxy-benzoate, D-Glucose, cyclic 4.fwdarw.2':6.fwdarw.2-[(1S)-4-[6-[[[4,6-O-[[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-diyl]dicarbonyl]-2,3-bis-O-(3,4,5-trihydroxybenzoyl)-.beta.-D-glucopyranosyl]oxy]carbonyl]-2,3,4-trihydroxyphenoxy]-4',5,5',6,6'-pentahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] 2,3-bis(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(CCC(CC(C)C1CCCCC1)C1CCCC(C)C2CC(CC3CCCCC3C(C)CC3CC4CCC(C)C5CCCCC5C5CCCCC5C(C)CC4C(CC(C)C4CCCCC4)C3CC(C)C3CCCCC3)CCC2C2CCCCC2C(C)C1)C1CCCCC1
Np Classifier Class Gallotannins
Deep Smiles O=C[C@@H][C@H][C@@H]OC=O)cccO)ccc6-ccC=O)OC[C@H]%15O)))))cccc6O))O))Occcccc6O))O))O)))C=O)O[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@@H][C@H]%19OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O)))))))O))O)))))))))))))))))))))O))O))))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O
Heavy Atom Count 123.0
Classyfire Class Tannins
Scaffold Graph Node Level OC(OCC(OC(O)C1CCCCC1)C1CCOC(O)C2CC(OC3CCCCC3C(O)OC3OC4COC(O)C5CCCCC5C5CCCCC5C(O)OC4C(OC(O)C4CCCCC4)C3OC(O)C3CCCCC3)CCC2C2CCCCC2C(O)O1)C1CCCCC1
Classyfire Subclass Hydrolyzable tannins
Isotope Atom Count 0.0
Molecular Complexity 3700.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-13-yl] 2-[[(11R,12R)-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-12-[(1S,2R)-3-oxo-1,2-bis[(3,4,5-trihydroxybenzoyl)oxy]propyl]-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 2.2
Gsk 4 400 Rule False
Molecular Formula C75H54O48
Scaffold Graph Node Bond Level O=C(OCC(OC(=O)c1ccccc1)C1CCOC(=O)c2cc(Oc3ccccc3C(=O)OC3OC4COC(=O)c5ccccc5-c5ccccc5C(=O)OC4C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)ccc2-c2ccccc2C(=O)O1)c1ccccc1
Prediction Swissadme 0.0
Inchi Key FJVMRJWMETUPFP-AIGHVOLPSA-N
Fcsp3 0.1466666666666666
Logs -2.551
Rotatable Bond Count 20.0
Logd 1.394
Synonyms rugosin e
Functional Groups CC=O, CO, cC(=O)OC, cC(=O)O[C@@H](C)OC, cO, cOc
Compound Name Rugosin E
Prediction Hob Swissadme 0.0
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
Esol -11.607773848780493
Inchi InChI=1S/C75H54O48/c76-14-40(116-66(104)17-1-26(77)46(90)27(78)2-17)62(119-67(105)18-3-28(79)47(91)29(80)4-18)61-38(89)15-113-71(109)24-13-39(54(98)58(102)45(24)44-22(72(110)118-61)10-35(86)52(96)57(44)101)115-60-25(12-37(88)53(97)59(60)103)74(112)123-75-65(122-69(107)20-7-32(83)49(93)33(84)8-20)64(121-68(106)19-5-30(81)48(92)31(82)6-19)63-41(117-75)16-114-70(108)21-9-34(85)50(94)55(99)42(21)43-23(73(111)120-63)11-36(87)51(95)56(43)100/h1-14,38,40-41,61-65,75,77-103H,15-16H2/t38-,40+,41-,61-,62-,63-,64+,65-,75+/m1/s1
Smiles C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)OC4=C(C(=C(C=C4C(=O)O[C@H]5[C@@H]([C@H]([C@H]6[C@H](O5)COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O)[C@@H]([C@H](C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)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)

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