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Cassiatannin A

PubChem CID: 44610605

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Compound Synonyms Cassiatannin A, CHEBI:69307, (2R,3R,4S,8S,14R,15R)-2,8-bis(3,4-dihydroxyphenyl)-6-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H,8H,14H-8,14-methano-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]naphthalene-3,5,11,13,15-pentol, C60H48O24, (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-((2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl)-10-((2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl)-4,12,14-trioxapentacyclo(11.7.1.02,11.03,8.015,20)henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol, (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-10-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol, (2R,3R,4S,8S,14R,15R)-2,8-bis(3,4-dihydroxyphenyl)-6-((2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl)-4-((2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl)-3,4-dihydro-2H,8H,14H-8,14-methano-1,7,9-trioxabenzo(6,7)cycloocta(1,2-a)naphthalene-3,5,11,13,15-pentol, CHEMBL1823107, SCHEMBL13478197, Q27137648
Topological Polar Surface Area 431.0
Hydrogen Bond Donor Count 19.0
Heavy Atom Count 84.0
Isotope Atom Count 0.0
Molecular Complexity 2280.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-10-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol
Prediction Hob 0.0
Xlogp 4.3
Molecular Formula C60H48O24
Prediction Swissadme 0.0
Inchi Key MIKRORKCMXNOCX-IATHEQPCSA-N
Fcsp3 0.2
Logs -4.264
Rotatable Bond Count 6.0
Logd 1.791
Compound Name Cassiatannin A
Prediction Hob Swissadme 0.0
Exact Mass 1152.25
Formal Charge 0.0
Monoisotopic Mass 1152.25
Hydrogen Bond Acceptor Count 24.0
Molecular Weight 1153.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -9.711981142857145
Inchi InChI=1S/C60H48O24/c61-23-13-35(72)41-39(15-23)80-54(20-2-6-27(64)32(69)10-20)51(77)44(41)48-50(76)47-45(43-37(74)18-30(67)25-17-38(75)53(81-56(25)43)19-1-5-26(63)31(68)9-19)52(78)55(21-3-7-28(65)33(70)11-21)82-57(47)49-46-42-36(73)14-24(62)16-40(42)83-60(59(46)79,84-58(48)49)22-4-8-29(66)34(71)12-22/h1-16,18,38,44-46,51-55,59,61-79H,17H2/t38-,44+,45-,46+,51+,52+,53+,54+,55+,59+,60-/m0/s1
Smiles C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C5[C@@H]6[C@H]([C@@](OC7=CC(=CC(=C67)O)O)(OC5=C(C(=C34)O)[C@@H]8[C@H]([C@H](OC9=CC(=CC(=C89)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
Nring 13.0
Defined Bond Stereocenter Count 0.0

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