(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,11,13,14-PENTAHYDROXY-9-METHOXY-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 RDLYILQWTZZESH-FTCDRTELSA-N
Smiles CO[C@@]12C[C@@]3(C)[C@@]4(O)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
InChI
InChI=1S/C27H39NO9/c1-14(2)24(32)19(36-18(30)16-9-8-12-28(16)6)25(33)20(4)13-23(35-7)21(24,5)27(25,34)26(37-23)17(29)15(3)10-11-22(20,26)31/h8-9,12,14-15,17,19,29,31-34H,10-11,13H2,1-7H3/t15-,17+,19+,20-,21-,22-,23-,24+,25+,26+,27+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H39NO9
Molecular Weight 521.6
AlogP 0.47
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 150.84
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 37.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 280 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2273042
PubChem 76316127
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