microcystin-LR   Click here for help

GtoPdb Ligand ID: 4735

Synonyms: toxin-LR
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 22
Hydrogen bond donors 10
Rotatable bonds 15
Topological polar surface area 343.14
Molecular weight 994.55
XLogP 0.55
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES COC(C(C=C(C=CC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC(=O)C1C)C(=O)O)C)C)C(=O)O)C)C)Cc1ccccc1
Isomeric SMILES CO[C@H]([C@H](/C=C(/C=C/[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C)C)C(=O)O)\C)C)Cc1ccccc1
InChI InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
InChI Key ZYZCGGRZINLQBL-GWRQVWKTSA-N
Transporters Moving this Compound Across a Lipid Membrane
Transporter EC number Reaction Reference
OATP1A2 1