SEQ2FUN

BioLiP

PDB CCD ID: TLI
Number of entries in BioLiP: 8
Chemical formula: C20 H24 O6
InChI: InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1
InChIKey: DFBIRQPKNDILPW-CIVMWXNOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C@@H]2O
OpenEye OEToolkits 2.0.7CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C
OpenEye OEToolkits 2.0.7CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2O)O7)COC6=O)C
CACTVS 3.385CC(C)[C]12O[CH]1[CH]3O[C]34[C]5(C)CCC6=C(COC6=O)[CH]5C[CH]7O[C]47[CH]2O
ACDLabs 12.01CC(C)C12OC1C1OC11C3(OC3CC3C=4COC(=O)C=4CCC31C)C2O
Name:triptolide;
(3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-8b-methyl-6a-(propan-2-yl)-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one
ChEMBL: CHEMBL463763
DrugBank: DB12025
ZINC: ZINC000008234271
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).