(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4Ar,6aR,6bS,8aR,9R,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-9-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL3314500 | |
| PubChem: | 118707637 | |
| IUPAC: | (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-9-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid | |
| Standard InChI: | InChI=1S/C48H74O19/c1-19-26(50)27(51)32(56)40(62-19)64-25-18-43(2,3)17-21-20-16-22(49)37-46(7)12-11-24(44(4,5)23(46)10-13-48(37,9)47(20,8)15-14-45(21,25)6)63-42-36(31(55)30(54)35(66-42)39(60)61)67-41-33(57)28(52)29(53)34(65-41)38(58)59/h16,19,21,23-37,40-42,50-57H,10-15,17-18H2,1-9H3,(H,58,59)(H,60,61)/t19-,21-,23-,24-,25+,26-,27+,28-,29-,30-,31-,32+,33+,34-,35-,36+,37+,40-,41-,42+,45+,46-,47+,48+/m0/s1 | |
| Standard InChI Key: | PDSBBERBJSPJMP-JNPZOHSNSA-N | |
| SMILES: | OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C(=O)C=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O | |
Molecular propeties
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| AlogP: | 1 | |
|---|---|---|
| Hydrogen bonds acceptors: | 17 | |
| Hydrogen bonds donors: | 10 | |
| Rotatable bonds: | 8 | |
| Number of rings: | 8 | |
| Molecular Weight: | 954.48 | |
| Topological polar surface area: | 309 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.896 | |
| Number of carbons: | 48 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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