2-Butenoic acid, 4-hydroxy-2-(hydroxymethyl)-, (3aR,4R,6aR,9aR,9bR)-2,3,3a,4,5,6,6a,7,9a,9b-decahydro-9-methyl-3,6-bis(methylene)-2-oxoazuleno(4,5-b)furan-4-yl ester, (2E)-

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Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	7d91600f-22b4-4035-b441-c97cd52a9ab6
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
IUPAC Name	[(3aR,4R,6aR,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
SMILES (Canonical)	CC1=CCC2C1C3C(C(CC2=C)OC(=O)C(=CCO)CO)C(=C)C(=O)O3
SMILES (Isomeric)	CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H]([C@@H](CC2=C)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O3
InChI	InChI=1S/C20H24O6/c1-10-4-5-14-11(2)8-15(25-20(24)13(9-22)6-7-21)17-12(3)19(23)26-18(17)16(10)14/h4,6,14-18,21-22H,2-3,5,7-9H2,1H3/b13-6+/t14-,15+,16-,17+,18+/m0/s1
InChI Key	XNLIVSBSMQWLHV-UFDKSFOLSA-N
Popularity	5 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₄O₆
Molecular Weight	360.40 g/mol
Exact Mass	360.15728848 g/mol
Topological Polar Surface Area (TPSA)	93.10 Å²
XlogP	0.70

Synonyms

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ACon1_000161

NCGC00180822-01

2-Butenoic acid, 4-hydroxy-2-(hydroxymethyl)-, (3aR,4R,6aR,9aR,9bR)-2,3,3a,4,5,6,6a,7,9a,9b-decahydro-9-methyl-3,6-bis(methylene)-2-oxoazuleno(4,5-b)furan-4-yl ester, (2E)-

82425-21-6

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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

Targets

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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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.50%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.75%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.56%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.32%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.92%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.96%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	83.84%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.10%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.65%	99.17%

Plants that contains it

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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.