Delta-Hederin
Representations & DB's id
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| ChEBI: | CHEBI:5634 | |
|---|---|---|
| ChEMBL: | CHEMBL452911 | |
| PubChem: | 441928 | |
| IUPAC: | (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid | |
| Standard InChI: | InChI=1S/C35H56O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/t21-,22-,23+,24+,25-,26-,27+,28-,31-,32-,33+,34+,35-/m0/s1 | |
| Standard InChI Key: | QUBNLZCADIYAFW-RITZIESXSA-N | |
| SMILES: | OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O | |
Molecular propeties
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| AlogP: | 4.67 | |
|---|---|---|
| Hydrogen bonds acceptors: | 7 | |
| Hydrogen bonds donors: | 5 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 6 | |
| Molecular Weight: | 604.4 | |
| Topological polar surface area: | 137 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.914 | |
| Number of carbons: | 35 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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