SEQ2FUN

BioLiP

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:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=CCC2(CCC(C2C(C1)OC(=O)c3ccc(cc3)O)(C(C)C)O)C
CACTVS 3.385CC(C)[C]1(O)CC[C]2(C)CC=C(C)C[CH](OC(=O)c3ccc(O)cc3)[CH]12
OpenEye OEToolkits 1.7.6CC1=CC[C@]2(CC[C@]([C@@H]2[C@H](C1)OC(=O)c3ccc(cc3)O)(C(C)C)O)C
CACTVS 3.385CC(C)[C@]1(O)CC[C@]2(C)CC=C(C)C[C@H](OC(=O)c3ccc(O)cc3)[C@@H]12
ACDLabs 12.01O=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
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).