7α-F-ginkgolide B   Click here for help

GtoPdb Ligand ID: 1841

Abbreviated name: 7α-F-GB
Comment: Synthetic analogue of ginkgolide B
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 1
Topological polar surface area 148.82
Molecular weight 442.13
XLogP 0.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES O=C1OC2C(C1C)(O)C13C4(C2O)C(OC3=O)C(C(C24C(O1)OC(=O)C2O)C(C)(C)C)F
Isomeric SMILES O=C1O[C@@H]2[C@@](C1C)(O)[C@]13C4(C2O)C(OC3=O)C(C(C24C(O1)OC(=O)[C@@H]2O)C(C)(C)C)F
InChI InChI=1S/C20H23FO10/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,22-23,27H,1-4H3/t5?,6?,7?,8?,9-,10?,11-,15?,17?,18?,19+,20-/m0/s1
InChI Key NKHCTSYWTBHOAK-UUSFTXJGSA-N
Classification Click here for help
Compound class Natural product or derivative
Database Links Click here for help
GtoPdb PubChem SID 135652655
PubChem CID 73755015
Search Google for chemical match using the InChIKey NKHCTSYWTBHOAK-UUSFTXJGSA-N
Search Google for chemicals with the same backbone NKHCTSYWTBHOAK
Search UniChem for chemical match using the InChIKey NKHCTSYWTBHOAK-UUSFTXJGSA-N
Search UniChem for chemicals with the same backbone NKHCTSYWTBHOAK