ANPDB

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Austricin

Canonical Smiles	O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)C(=CC2=O)C)C
InChI	InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12-,13+,14+/m0/s1
InChIKey	YMUOZXZDDBRJEP-XUNJKSNWSA-N
Formula	C₁₅H₁₈O₄
HBA	4
HBD	1
MW	262.3
Rotatable Bonds	0
TPSA	63.6
LogP	1.39
Number Rings	3
Number Aromatic Rings	0
Heavy Atom Count	19
Formal Charge	0
Fraction CSP3	0.6
Exact Mass	262.12
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Achillea ligustica	Asteraceae	Plantae	282745
2	Achillea coarctata	Asteraceae	Plantae	282729
3	Ambrosia maritima	Asteraceae	Plantae	1028380
4	Reichardia tingitana	Asteraceae	Plantae	43208

Showing of synonyms

Hegazy MEF, Mohamed AEHH, et al. (2014). A new chlorine-containing sesquiterpene lactone from Achillea ligustica.. Zeitschrift für Naturforschung B,2014,63(1),105-107. [View]
Mahmoud AA, Ahmed AA, et al. (1999). A new chlorosesquiterpene lactone from Ambrosia maritima.. Fitoterapia,1999,70,575-578. [View]
Abdel-Mogib M, Awad SN, et al. (1993). A sesquiterpene glucoside from Reichardia tingitana. Phytochemistry,1993,34(5),1434-1435. [View]
Hegazy MEF, Abdel-Lateff A, et al. (2008). Anti-inflammatory activity of new guaiane acid derivatives from Achillea coarctata.. Natural Product Communications,2008,3(6),851-856. [View]

Pubchem: 6713966

Chebi: 93124

Nmrshiftdb2: 80001790

CPRiL: 271417

SMILES: O=C1C=CC(C1=2)C3C(CC(=O)O3)CCC2

Level: 0

Mol. Weight: 262.3 g/mol

No bioactivities available.

Absorption

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7147
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7147