Dehydromatricaria ester

Details

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	681725c6-5926-4276-b8db-8803cd964f44
Taxonomy	Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name	methyl (E)-dec-2-en-4,6,8-triynoate
SMILES (Canonical)	CC#CC#CC#CC=CC(=O)OC
SMILES (Isomeric)	CC#CC#CC#C/C=C/C(=O)OC
InChI	InChI=1S/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3/b10-9+
InChI Key	LBAVIXQTLKRIGP-MDZDMXLPSA-N
Popularity	8 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₁H₈O₂
Molecular Weight	172.18 g/mol
Exact Mass	172.052429494 g/mol
Topological Polar Surface Area (TPSA)	26.30 Å²
XlogP	2.10
Atomic LogP (AlogP)	0.75
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	1

Synonyms

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692-94-4

Dehydromatricaria methyl ester

cis-Dehydromaticaria ester

Methyl (Z)-2-decene-4,6,8-triynoate

methyl (E)-dec-2-en-4,6,8-triynoate

cis-Dehydromatricaria methyl ester

methyl (2E)-dec-2-en-4,6,8-triynoate

7329-73-9

2-Decene-4,6,8-triynoic acid, methyl ester, (E)-

(Z)-2-Decene-4,6,8-triynoic acid methylester

There are more than 10 synonyms. If you wish to see them all click here.

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 (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	+	0.5076	50.76%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6115	61.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9333	93.33%
OATP1B3 inhibitior	+	0.9599	95.99%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8736	87.36%
P-glycoprotein inhibitior	-	0.9704	97.04%
P-glycoprotein substrate	-	0.9614	96.14%
CYP3A4 substrate	-	0.5587	55.87%
CYP2C9 substrate	-	0.5885	58.85%
CYP2D6 substrate	-	0.8900	89.00%
CYP3A4 inhibition	-	0.9696	96.96%
CYP2C9 inhibition	-	0.9195	91.95%
CYP2C19 inhibition	-	0.9357	93.57%
CYP2D6 inhibition	-	0.9695	96.95%
CYP1A2 inhibition	-	0.7917	79.17%
CYP2C8 inhibition	-	0.9461	94.61%
CYP inhibitory promiscuity	-	0.8674	86.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6747	67.47%
Carcinogenicity (trinary)	Non-required	0.6387	63.87%
Eye corrosion	+	0.9747	97.47%
Eye irritation	+	0.7972	79.72%
Skin irritation	+	0.8380	83.80%
Skin corrosion	+	0.7137	71.37%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6080	60.80%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5163	51.63%
skin sensitisation	+	0.8692	86.92%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.7720	77.20%
Acute Oral Toxicity (c)	III	0.7606	76.06%
Estrogen receptor binding	-	0.8253	82.53%
Androgen receptor binding	-	0.7467	74.67%
Thyroid receptor binding	-	0.6095	60.95%
Glucocorticoid receptor binding	-	0.6997	69.97%
Aromatase binding	-	0.6679	66.79%
PPAR gamma	-	0.7626	76.26%
Honey bee toxicity	-	0.8110	81.10%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.6763	67.63%

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.11%	96.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.17%	94.33%

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.

Anacyclus pyrethrum

Anaphalis margaritacea

Artemisia vulgaris subsp. vulgaris

Artemisia xanthochroa

Cotula coronopifolia

Erigeron canadensis