FUNGICHROMIN

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Molecule Category Free-form
UNII 1JB340D58S
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 AGJUUQSLGVCRQA-SWOUQTJZSA-N
Smiles CCCCC[C@@H](O)[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)[C@@H](O)[C@H](O)\C(=C\C=C\C=C\C=C\C=C\[C@H](O)[C@@H](C)OC1=O)\C
InChI
InChI=1S/C35H58O12/c1-4-5-11-16-29(41)32-30(42)20-26(38)18-24(36)17-25(37)19-27(39)21-31(43)34(45)33(44)22(2)14-12-9-7-6-8-10-13-15-28(40)23(3)47-35(32)46/h6-10,12-15,23-34,36-45H,4-5,11,16-21H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,22-14+/t23-,24+,25-,26+,27-,28+,29-,30+,31-,32-,33-,34-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H58O12
Molecular Weight 670.83
AlogP 0.48
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 5.0
Polar Surface Area 228.59
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 47.0

Cross References

Resources Reference
ChEMBL CHEMBL2272031
FDA SRS 1JB340D58S
PubChem 5282200
SureChEMBL SCHEMBL12753837
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