Cinnamtannin B1
Representations & DB's id
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| ChEBI: | CHEBI:69304 | |
|---|---|---|
| ChEMBL: | CHEMBL540956 | |
| PubChem: | 475277 | |
| IUPAC: | (1R,5R,6R,7S,13S,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]-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/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37+,38-,39-,40-,41-,44-,45+/m1/s1 | |
| Standard InChI Key: | BYSRPHRKESMCPO-LQNPQWRQSA-N | |
| SMILES: | Oc1cc(O)c2c(c1)O[C@@]1([C@@H]([C@H]2c2c(O1)cc(c1c2O[C@H](c2ccc(c(c2)O)O)[C@@H]([C@H]1c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)c1ccc(c(c1)O)O | |
Molecular propeties
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| AlogP: | 4.24 | |
|---|---|---|
| Hydrogen bonds acceptors: | 18 | |
| Hydrogen bonds donors: | 14 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 10 | |
| Molecular Weight: | 864.19 | |
| Topological polar surface area: | 320 | |
| Number of aromatic rings: | 6 | |
| Fsp3: | 0.2 | |
| Number of carbons: | 45 | |