Cinnamtannin B2
Representations & DB's id
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| ChEBI: | CHEBI:81229 | |
|---|---|---|
| ChEMBL: | CHEMBL410924 | |
| PubChem: | 16130973 | |
| IUPAC: | (1R,5R,6R,7S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-16-[(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(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol | |
| Standard InChI: | InChI=1S/C60H48O24/c61-23-13-34(71)42-40(14-23)80-54(20-2-6-26(63)31(68)10-20)51(77)48(42)45-36(73)17-37(74)46-50-47-41(83-60(59(50)79,84-58(45)46)22-4-8-28(65)33(70)12-22)18-38(75)44-49(52(78)55(82-57(44)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-39(76)53(81-56(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,39,48-55,59,61-79H,15H2/t39-,48-,49+,50-,51-,52-,53-,54-,55-,59-,60-/m1/s1 | |
| Standard InChI Key: | QRQAODSINXAOBF-UKTWWWBFSA-N | |
| SMILES: | Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@]1(Oc3c([C@@H]2[C@H]1O)c1O[C@H](c2ccc(c(c2)O)O)[C@@H]([C@H](c1c(c3)O)c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O | |
Molecular propeties
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| AlogP: | -10.1793 | |
|---|---|---|
| Hydrogen bonds acceptors: | 24 | |
| Hydrogen bonds donors: | 19 | |
| Rotatable bonds: | 6 | |
| Number of rings: | 13 | |
| Molecular Weight: | 1152.25 | |
| Topological polar surface area: | 431 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.2 | |
| Number of carbons: | 60 | |
Plant sources
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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