Nigranoic Acid
Representations & DB's id
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| ChEBI: | CHEBI:66626 | |
|---|---|---|
| ChEMBL: | CHEMBL480082 | |
| PubChem: | 10814237 | |
| IUPAC: | (Z,6R)-6-[(1S,4R,5R,8S,9S,12S,13R)-13-(2-carboxyethyl)-4,8-dimethyl-12-prop-1-en-2-yl-5-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]-2-methylhept-2-enoic acid | |
| Standard InChI: | InChI=1S/C30H46O4/c1-19(2)22-10-11-24-28(6)14-12-23(20(3)8-7-9-21(4)26(33)34)27(28,5)16-17-30(24)18-29(22,30)15-13-25(31)32/h9,20,22-24H,1,7-8,10-18H2,2-6H3,(H,31,32)(H,33,34)/b21-9-/t20-,22+,23-,24+,27-,28+,29-,30+/m1/s1 | |
| Standard InChI Key: | NJFOSFIPGRXARF-BRTULJEKSA-N | |
| SMILES: | OC(=O)CC[C@@]12C[C@@]32CC[C@]2([C@@]([C@@H]3CC[C@H]1C(=C)C)(C)CC[C@@H]2[C@@H](CC/C=C(C(=O)O)/C)C)C | |
Molecular propeties
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| AlogP: | 7.49 | |
|---|---|---|
| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 9 | |
| Number of rings: | 4 | |
| Molecular Weight: | 470.34 | |
| Topological polar surface area: | 74.6 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.8 | |
| Number of carbons: | 30 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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