picrotin   Click here for help

GtoPdb Ligand ID: 4286

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 105.59
Molecular weight 310.11
XLogP -0.99
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1OC2C(C1C1(O)CC3C4(C1(C2OC4=O)C)O3)C(O)(C)C
Isomeric SMILES O=C1O[C@@H]2[C@H]([C@H]1[C@]1(O)C[C@@H]3[C@]4([C@@]1([C@@H]2OC4=O)C)O3)C(O)(C)C
InChI InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1
InChI Key RYEFFICCPKWYML-QCGISDTRSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
BitterDB Ligand 931
CAS Registry No. 21416-53-5 (source: Scifinder)
ChEBI CHEBI:8205
ChEMBL Ligand CHEMBL478523
DrugCentral Ligand 2163
GtoPdb PubChem SID 178101103
PubChem CID 442291
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