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CID 442674

PubChem CID: 442674

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Compound Synonyms Chebulagic acid, 23094-71-5, CHEBI:3583, 2-[(4R,5S,7R,25S,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-Nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid, CHEMBL525240, NSC636590, 2-[nonahydroxy-pentaoxo-(3,4,5-trihydroxybenzoyl)oxy-[?]yl]acetic acid, GN-29, BDBM50366290, FC157417, E80601, Q5089009, .beta.-D-Glucopyranose, cyclic 3,6-[(1R)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] 1-(3,4,5-trihydroxybenzoate), cyclic
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 447.0
Hydrogen Bond Donor Count 13.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC2CCCC3C(C)CC4C(CC(C)C5CCCCC5)CC5CCC(C)C6CCCCC6C6CCCCC6C(C)CC4C5CC(C)CC(C1)C23
Np Classifier Class Gallotannins
Deep Smiles OC=O)C[C@@H]C=O)O[C@@H][C@H]COC=O)cccO)ccc6-ccC=O)O[C@@H]%16[C@@H]OC=O)cc[C@H]%25[C@H]O)C=O)Oc6ccc%10)O))O)))))))))))[C@@H]O%18)OC=O)cccO)ccc6)O))O))))))))))))ccO)cc6O))O)))))))O))O
Heavy Atom Count 68.0
Classyfire Class Tannins
Scaffold Graph Node Level OC1CC2CC(O)OC3C4COC(O)C5CCCCC5C5CCCCC5C(O)OC3C(OC(O)C3CCCC(O1)C23)C(OC(O)C1CCCCC1)O4
Classyfire Subclass Hydrolyzable tannins
Isotope Atom Count 0.0
Molecular Complexity 1970.0
Database Name cmaup_ingredients;imppat_phytochem;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name 2-[(4R,5S,7R,25S,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT143
Xlogp 0.4
Gsk 4 400 Rule False
Molecular Formula C41H30O27
Scaffold Graph Node Bond Level O=C1CC2CC(=O)OC3C4COC(=O)c5ccccc5-c5ccccc5C(=O)OC3C(OC(=O)c3cccc(c32)O1)C(OC(=O)c1ccccc1)O4
Prediction Swissadme 0.0
Inchi Key HGJXAVROWQLCTP-YABCKIEDSA-N
Silicos It Class Soluble
Fcsp3 0.2439024390243902
Logs -3.938
Rotatable Bond Count 5.0
Logd 0.39
Synonyms chebulagic acid, chebulagic-acid
Esol Class Moderately soluble
Functional Groups CC(=O)O, CC(=O)OC, CO, cC(=O)OC, cC(=O)O[C@@H](C)OC, cO, cOC(C)=O
Compound Name CID 442674
Prediction Hob Swissadme 0.0
Exact Mass 954.097
Formal Charge 0.0
Monoisotopic Mass 954.097
Hydrogen Bond Acceptor Count 27.0
Molecular Weight 954.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -5.916893270588239
Inchi InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18+,22-,30-,31+,33-,34+,41-/m0/s1
Smiles C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O
Nring 8.0
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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