| PDB CCD ID: | 27H |
| Number of entries in BioLiP: | 3 |
| Chemical formula: | C22 H30 O4 |
| InChI: | InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18-,19+,21-,22+/m0/s1 |
| InChIKey: | CYSHNJQMYORNJI-YUVXSKOASA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.7.6 | CC1=CCC2(CCC(C2C(C1)OC(=O)c3ccc(cc3)O)(C(C)C)O)C | | CACTVS 3.385 | CC(C)[C]1(O)CC[C]2(C)CC=C(C)C[CH](OC(=O)c3ccc(O)cc3)[CH]12 | | OpenEye OEToolkits 1.7.6 | CC1=CC[C@]2(CC[C@]([C@@H]2[C@H](C1)OC(=O)c3ccc(cc3)O)(C(C)C)O)C | | CACTVS 3.385 | CC(C)[C@]1(O)CC[C@]2(C)CC=C(C)C[C@H](OC(=O)c3ccc(O)cc3)[C@@H]12 | | ACDLabs 12.01 | O=C(OC1C2C(CC=C(C)C1)(CCC2(O)C(C)C)C)c3ccc(O)cc3 |
|
| Name: | ferutinine;
(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoate |
| ChEMBL: | CHEMBL465040 |
| ZINC: | ZINC000002564854 |
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