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| Ligand ID | A1LWC |
| InChI | InChI=1S/C21H26O6/c1-12(5-4-6-13(2)8-10-17(22)23)7-9-15-19(24)14(3)16-11-27-21(26)18(16)20(15)25/h6-7,24-25H,4-5,8-11H2,1-3H3,(H,22,23) |
| InChIKey | LFMVGCLSSWANEO-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | Cc1c2c(c(c(c1O)CC=C(C)CCC=C(C)CCC(=O)O)O)C(=O)OC2 | | CACTVS 3.385 | CC(CCC=C(C)CCC(O)=O)=CCc1c(O)c(C)c2COC(=O)c2c1O | | CACTVS 3.385 | C/C(CC\C=C(/C)CCC(O)=O)=C/Cc1c(O)c(C)c2COC(=O)c2c1O | | OpenEye OEToolkits 2.0.7 | Cc1c2c(c(c(c1O)C/C=C(\C)/CC/C=C(\C)/CCC(=O)O)O)C(=O)OC2 |
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| Formula | C21 H26 O6 |
| Name | 4-farnesyl-3,5-dihydroxy-6-methylphthalide-3C;
(4~{E},8~{E})-4,8-dimethyl-10-[7-methyl-4,6-bis(oxidanyl)-3-oxidanylidene-1~{H}-2-benzofuran-5-yl]deca-4,8-dienoic acid |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8xtf Chain A Residue 402
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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