3H-Oxireno[8,8a]azuleno[4,5-b]furan-8(4aH)-one, 5,6,6a,7,9a,9b-hexahydro-1,4a-dimethyl-7-methylene-, (3aS,4aR,6aS,9aS,9bR)-

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	300a5d3a-1fd9-4668-83bf-d613f727ca89
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
IUPAC Name	3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one
SMILES (Canonical)	CC1=CCC23C1C4C(CCC2(O3)C)C(=C)C(=O)O4
SMILES (Isomeric)	CC1=CCC23C1C4C(CCC2(O3)C)C(=C)C(=O)O4
InChI	InChI=1S/C15H18O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,10-12H,2,5-7H2,1,3H3
InChI Key	UVJYAKBJSGRTHA-UHFFFAOYSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

Top

Molecular Formula	C₁₅H₁₈O₃
Molecular Weight	246.30 g/mol
Exact Mass	246.125594432 g/mol
Topological Polar Surface Area (TPSA)	38.80 Å²
XlogP	1.70

Synonyms

Top

84692-91-1

UVJYAKBJSGRTHA-UHFFFAOYSA-N

3,12-Dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one

1,4a-Dimethyl-7-methylene-5,6,6a,7,9a,9b-hexahydro-3H-oxireno[2',3':8,8a]azuleno[4,5-b]furan-8(4ah)-one #

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.14%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.83%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.10%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.18%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.34%	97.09%
CHEMBL4530	P00488	Coagulation factor XIII	85.98%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.24%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.60%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.34%	86.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.70%	89.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.35%	97.79%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.98%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.39%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.07%	97.14%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.