E181
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1159467 | |
| PubChem: | 46905123 | |
| IUPAC: | 2-[[(8R,9S,27R,29S,30R)-1,2,2,14,15,16,19,20,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]-3,4,5-trihydroxybenzoic acid | |
| Standard InChI: | InChI=1S/C48H32O32/c49-15-1-9(2-16(50)27(15)55)41(65)79-46-39-38-36(76-45(69)13-7-22(54)47(70,71)48(72)26(13)25-11(44(68)78-39)4-19(53)30(58)37(25)80-48)21(75-46)8-73-42(66)12-6-20(74-35-14(40(63)64)5-18(52)29(57)34(35)62)31(59)33(61)24(12)23-10(43(67)77-38)3-17(51)28(56)32(23)60/h1-7,21,26,36,38-39,46,49-53,55-62,70-72H,8H2,(H,63,64)/t21-,26?,36-,38+,39-,46+,48?/m1/s1 | |
| Standard InChI Key: | AFGJEKPFFJLISF-XXZGJZCYSA-N | |
| SMILES: | O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O)c(c(c3c3c(C(=O)O[C@@H]4[C@H]1OC(=O)c1cc(O)c(c5c1C1C(=CC(=O)C(C1(O5)O)(O)O)C(=O)O[C@H]24)O)cc(O)c(c3O)O)O)O | |
Molecular propeties
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| AlogP: | -5.994 | |
|---|---|---|
| Hydrogen bonds acceptors: | 32 | |
| Hydrogen bonds donors: | 17 | |
| Rotatable bonds: | 6 | |
| Number of rings: | 10 | |
| Molecular Weight: | 1120.09 | |
| Topological polar surface area: | 537 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.188 | |
| Number of carbons: | 48 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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