forskolin   Click here for help

GtoPdb Ligand ID: 5190

Synonyms: coleonol
PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 113.29
Molecular weight 410.23
XLogP 1.43
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C=CC1(C)CC(=O)C2(C(O1)(C)C(OC(=O)C)C(C1C2(C)C(O)CCC1(C)C)O)O
Isomeric SMILES C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)O)O
InChI InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
InChI Key OHCQJHSOBUTRHG-KGGHGJDLSA-N

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