(1S,2R,3S,6S,7R,9S,10S,11S,12R,13S,14R)-2,11,13,14-TETRAHYDROXY-6,9-DIMETHOXY-3,7,10-TRIMETHYL-11-(PROPAN-2-YL)-15-OXAPENTACYCLO[7.5.1.0^{1,6}.0^{7,13}.0^{10,14}]PENTADECAN-12-YL 1-METHYL-1H-PYRROLE-2-CARBOXYLATE

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key QGEVIXWMOQEXMH-UCCMUETFSA-N
Smiles CO[C@@]12C[C@@]3(C)[C@]4(CC[C@H](C)[C@@H](O)[C@]4(O1)[C@@]5(O)[C@]2(C)[C@@](O)(C(C)C)[C@@H](OC(=O)c6cccn6C)[C@@]35O)OC
InChI
InChI=1S/C28H41NO9/c1-15(2)25(32)20(37-19(31)17-10-9-13-29(17)6)26(33)21(4)14-24(36-8)22(25,5)28(26,34)27(38-24)18(30)16(3)11-12-23(21,27)35-7/h9-10,13,15-16,18,20,30,32-34H,11-12,14H2,1-8H3/t16-,18+,20+,21-,22-,23-,24-,25+,26+,27+,28+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H41NO9
Molecular Weight 535.63
AlogP 0.88
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 139.84
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 38.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 1300 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2273045
PubChem 76334321
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