Curvularin

Curvularin
Identifiers
CAS Number	10140-70-2 ;
3D model (JSmol)	Interactive image;
ChEMBL	ChEMBL478770;
ChemSpider	106658;
PubChem CID	119418;
UNII	WT39K5T3BX;
	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/s1 Key: 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/s1 Key: VDUIGYAPSXCJFC-JTQLQIEIBB;
	SMILES C[C@H]1CCCCCC(=O)c2c(cc(cc2O)O)CC(=O)O1;
Properties
Chemical formula	C16H20O5
Molar mass	292.331 g·mol−1
Hazards
	GHS labelling:
Pictograms
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 [77 °F], 100 kPa). Infobox references

Curvularin is an antimicrobial chemical compound produced by Penicillium and Curvularia.^[1]

Quick Facts Identifiers, Properties ...

Close

More information Characteristic, Value ...


Characteristic	Value
Number of hydrogen bond acceptors	5
Number of hydrogen bond donors	2
Number of rotating bonds	0
Partition coefficient^[2] (ALogP)	3.0
Solubility^[3] (logS, log(mol/L))	-2.8
Polar surface area^[4] (PSA, Å2)	83.8

Close

[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.

Characteristics

Identifiers

CAS Number	10140-70-2^N
3D model (JSmol)	Interactive image
ChEMBL	ChEMBL478770
ChemSpider	106658
PubChem CID	119418
UNII	WT39K5T3BX
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/s1 Key: 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/s1 Key: VDUIGYAPSXCJFC-JTQLQIEIBB
SMILES C[C@H]1CCCCCC(=O)c2c(cc(cc2O)O)CC(=O)O1
Properties
Chemical formula	C₁₆H₂₀O₅
Molar mass	292.331 g·mol⁻¹
Hazards
GHS labelling:
Pictograms
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 [77 °F], 100 kPa). Infobox references