[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl] (1R,2R,4As,6Ar,6As,6Br,8Ar,10R,11R,12Ar,14Bs)-1,10,11-Trihydroxy-1,2,6A,6B,9,9,12A-Heptamethyl-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylate
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL501885 | |
| PubChem: | 21122581 | |
| IUPAC: | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate | |
| Standard InChI: | InChI=1S/C36H58O10/c1-18-10-13-36(30(43)46-29-26(41)25(40)24(39)21(17-37)45-29)15-14-33(5)19(27(36)35(18,7)44)8-9-23-32(4)16-20(38)28(42)31(2,3)22(32)11-12-34(23,33)6/h8,18,20-29,37-42,44H,9-17H2,1-7H3/t18-,20-,21-,22+,23-,24-,25+,26-,27-,28+,29+,32+,33-,34-,35-,36+/m1/s1 | |
| Standard InChI Key: | MLKQAGPAYHTNQQ-BRDPIYJESA-N | |
| SMILES: | OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H](C2(C)C)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
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| AlogP: | 2.43 | |
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| Hydrogen bonds acceptors: | 10 | |
| Hydrogen bonds donors: | 7 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 6 | |
| Molecular Weight: | 650.4 | |
| Topological polar surface area: | 177 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.917 | |
| Number of carbons: | 36 | |
Plant sources
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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