Iridal
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1173373 | |
| PubChem: | 5318463 | |
| IUPAC: | (2Z)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexylidene]propanal | |
| Standard InChI: | InChI=1S/C30H50O3/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-19-29(6)28(17-11-21-31)27(26(5)22-32)18-20-30(29,7)33/h12,14,16,22,28,31,33H,8-11,13,15,17-21H2,1-7H3/b24-14+,25-16+,27-26-/t28-,29+,30+/m1/s1 | |
| Standard InChI Key: | KWHXMASXPBOSRE-JKIIOOKNSA-N | |
| SMILES: | OCCC[C@@H]1/C(=C(C=O)/C)/CC[C@]([C@@]1(C)CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)(C)O | |
Molecular propeties
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| AlogP: | 7.64 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 13 | |
| Number of rings: | 1 | |
| Molecular Weight: | 458.38 | |
| Topological polar surface area: | 57.5 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.7 | |
| Number of carbons: | 30 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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