manoalide   Click here for help

GtoPdb Ligand ID: 13677

Synonyms: MC-13 [6]
Compound class: Natural product
Comment: Manoalide is a sesterterpenoid compound that has been isolated from species of marine sponges such as Luffariella variabilis.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 75.99
Molecular weight 416.55
XLogP 4.42
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES C/C(=C\CCC1=CC[C@H](C2=CC(=O)O[C@H]2O)O[C@H]1O)/CCC3=C(C)CCCC3(C)C
Isomeric SMILES CC1=C(C(CCC1)(C)C)CC/C(=C/CCC2=CC[C@@H](O[C@H]2O)C3=CC(=O)O[C@H]3O)/C
InChI InChI=1S/C25H36O5/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5-9-18-11-13-21(29-23(18)27)19-15-22(26)30-24(19)28/h7,11,15,21,23-24,27-28H,5-6,8-10,12-14H2,1-4H3/b16-7+/t21-,23-,24-/m1/s1
InChI Key FGJIDQWRRLDGDB-CPIXEKRISA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Molecular structure representations generated using Open Babel