paxilline   Click here for help

GtoPdb Ligand ID: 2309

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 1
Topological polar surface area 82.55
Molecular weight 435.24
XLogP 2.91
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1C=C2C(OC1C(O)(C)C)CCC1(C2(O)CCC2C1(C)c1[nH]c3c(c1C2)cccc3)C
Isomeric SMILES O=C1C=C2C(OC1C(O)(C)C)CCC1(C2(O)CCC2C1(C)c1[nH]c3c(c1C2)cccc3)C
InChI InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3
InChI Key ACNHBCIZLNNLRS-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,16(24),17,19,21-pentaen-8-one
Database Links Click here for help
CAS Registry No. 57186-25-1 (source: Scifinder)
GtoPdb PubChem SID 135650789
PubChem CID 4697
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Wikipedia Paxilline