grayanotoxin III   Click here for help

GtoPdb Ligand ID: 2628

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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 6
Rotatable bonds 0
Topological polar surface area 121.38
Molecular weight 370.24
XLogP 0.34
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC1CC23CC(C(C2O)CCC3C(C2C1(O)C(C)(C)C(C2)O)(C)O)(C)O
Isomeric SMILES O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2O)CC[C@H]3[C@@]([C@H]2[C@@]1(O)C(C)(C)[C@H](C2)O)(C)O)(C)O
InChI InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10-,11+,12+,13+,14-,15-,17-,18-,19+,20+/m1/s1
InChI Key BWMFRQKICHXLSH-FIRPSQKQSA-N
Classification Click here for help
Compound class Natural product or derivative
Database Links Click here for help
CAS Registry No. 4678-45-9 (source: Scifinder)
ChEMBL Ligand CHEMBL454313
GtoPdb PubChem SID 135652689
PubChem CID 11057730
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