(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4Ar,6aR,6bS,8aR,9R,11R,12aS,14aR,14bS)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-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: | CHEMBL3314501 | |
| PubChem: | 118707638 | |
| IUPAC: | (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bS)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-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/C44H64O18/c1-18(45)58-24-17-40(4,38(56)57)16-20-19-15-21(46)33-42(6)11-10-23(39(2,3)22(42)9-12-44(33,8)43(19,7)14-13-41(20,24)5)59-37-32(28(50)27(49)31(61-37)35(54)55)62-36-29(51)25(47)26(48)30(60-36)34(52)53/h15,20,22-33,36-37,47-51H,9-14,16-17H2,1-8H3,(H,52,53)(H,54,55)(H,56,57)/t20-,22-,23-,24+,25-,26-,27-,28-,29+,30-,31-,32+,33+,36-,37-,40+,41+,42-,43+,44+/m0/s1 | |
| Standard InChI Key: | OBFDSOYVKVRFGY-GKDIEYKBSA-N | |
| SMILES: | CC(=O)O[C@@H]1C[C@@](C)(C[C@@H]2[C@@]1(C)CC[C@@]1(C2=CC(=O)[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O[C@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)C)C(=O)O | |
Molecular propeties
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| AlogP: | 1.79 | |
|---|---|---|
| Hydrogen bonds acceptors: | 15 | |
| Hydrogen bonds donors: | 8 | |
| Rotatable bonds: | 8 | |
| Number of rings: | 7 | |
| Molecular Weight: | 880.41 | |
| Topological polar surface area: | 293 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.841 | |
| Number of carbons: | 44 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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