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Curvularin

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Curvularin
Identifiers
CAS Number
3D model (JSmol)
ChEMBL
ChemSpider
PubChem CID
UNII
InChI
  • InChI=1S/C16H20O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h7,9-10,17,19H,2-6,8H2,1H3/t10-/m0/s1Key: VDUIGYAPSXCJFC-JTQLQIEISA-N
  • InChI=1/C16H20O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h7,9-10,17,19H,2-6,8H2,1H3/t10-/m0/s1Key: VDUIGYAPSXCJFC-JTQLQIEIBB
SMILES
  • C1CCCCCC(=O)c2c(cc(cc2O)O)CC(=O)O1
Properties
Chemical formula C16H20O5
Molar mass 292.331 g·mol
Hazards
GHS labelling:
Pictograms GHS07: Exclamation mark
Signal word Warning
Hazard statements H302
Precautionary statements P264, P270, P301+P312, P330, P501
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). Infobox references
Chemical compound

Curvularin is an antimicrobial chemical compound produced by Penicillium and Curvularia.

Characteristics

Characteristic Value
Number of hydrogen bond acceptors 5
Number of hydrogen bond donors 2
Number of rotating bonds 0
Partition coefficient (ALogP) 3.0
Solubility (logS, log(mol/L)) -2.8
Polar surface area (PSA, Å2) 83.8

References

  1. Savchuk, IaI; Zaĭchenko, AM; Tsyganenko, ES (July 2012). "Biological activity of Penicillium sp. 10-51 exometabolites". Mikrobiolohichnyi Zhurnal. 74 (4): 52–6. PMID 23088100.
  2. Ghose, Arup K.; Viswanadhan, Vellarkad N.; Wendoloski, John J. (1998). "Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods". The Journal of Physical Chemistry A. 102 (21): 3762–3772. Bibcode:1998JPCA..102.3762G. doi:10.1021/jp980230o.
  3. Ghose, Arup K.; Viswanadhan, Vellarkad N.; Wendoloski, John J. (1998-05-01). "Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods". The Journal of Physical Chemistry A. 102 (21): 3762–3772. Bibcode:1998JPCA..102.3762G. doi:10.1021/jp980230o. ISSN 1089-5639.
  4. Ertl, Peter; Rohde, Bernhard; Selzer, Paul (2000-10-01). "Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties". Journal of Medicinal Chemistry. 43 (20): 3714–3717. doi:10.1021/jm000942e. ISSN 0022-2623. PMID 11020286.

External links

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