CE9A215

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Ligands
CE9A215

GtoPdb Ligand ID: 14080

Synonyms: inotodiol

Compound class: Natural product

Comment: CE9A215 (inotodiol) is a fungal secondary metabolite from Inonotus obliquus [2].

2D Structure

Physico-chemical Properties

Hydrogen bond acceptors	2
Hydrogen bond donors	2
Rotatable bonds	4
Topological polar surface area	40.46
Molecular weight	442.72
XLogP	7.91
No. Lipinski's rules broken	1

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

Canonical SMILES	CC(=CC[C@H]([C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC3)O)O)C
Isomeric SMILES	C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)[C@@H](CC=C(C)C)O
InChI	InChI=1S/C30H50O2/c1-19(2)9-11-24(31)20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h9,20-21,24-26,31-32H,10-18H2,1-8H3/t20-,21+,24+,25-,26-,28+,29+,30-/m0/s1
InChI Key	KKWJCGCIAHLFNE-KFPHZHIMSA-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/)