Cosmene

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	33ca188b-c8dc-495d-9428-3a8770b13183
Taxonomy	Hydrocarbons > Unsaturated hydrocarbons > Olefins > Acyclic olefins > Alkatetraenes
IUPAC Name	(3E,5E)-2,6-dimethylocta-1,3,5,7-tetraene
SMILES (Canonical)	CC(=C)C=CC=C(C)C=C
SMILES (Isomeric)	CC(=C)/C=C/C=C(\C)/C=C
InChI	InChI=1S/C10H14/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-2H2,3-4H3/b7-6+,10-8+
InChI Key	HPZWSJQQCJZBBG-LQPGMRSMSA-N
Popularity	7 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₁₄
Molecular Weight	134.22 g/mol
Exact Mass	134.109550447 g/mol
Topological Polar Surface Area (TPSA)	0.00 Å²
XlogP	4.40
Atomic LogP (AlogP)	3.25
H-Bond Acceptor	0
H-Bond Donor	0
Rotatable Bonds	3

Synonyms

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Cosmen

(3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene

460-01-5

BB1XPU95WD

UNII-BB1XPU95WD

2,6-Dimethyl-1,3,5,7-octatetraene, E,E-

(3E,5E)-2,6-dimethylocta-1,3,5,7-tetraene

trans,trans-2,6-Dimethyl-1,3,5,7-octatetraene

1,3,5,7-Octatetraene, 2,6-dimethyl-, (3E,5E)-

2,6-dimethyl-1,3,5,7-octatetraene

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	+	0.9886	98.86%
Caco-2	+	0.9408	94.08%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.6040	60.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9336	93.36%
OATP1B3 inhibitior	+	0.9598	95.98%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8922	89.22%
P-glycoprotein inhibitior	-	0.9852	98.52%
P-glycoprotein substrate	-	0.9616	96.16%
CYP3A4 substrate	-	0.6189	61.89%
CYP2C9 substrate	-	0.8058	80.58%
CYP2D6 substrate	-	0.7944	79.44%
CYP3A4 inhibition	-	0.9120	91.20%
CYP2C9 inhibition	-	0.9233	92.33%
CYP2C19 inhibition	-	0.8497	84.97%
CYP2D6 inhibition	-	0.9271	92.71%
CYP1A2 inhibition	-	0.8525	85.25%
CYP2C8 inhibition	-	0.9648	96.48%
CYP inhibitory promiscuity	-	0.7523	75.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7383	73.83%
Carcinogenicity (trinary)	Warning	0.5246	52.46%
Eye corrosion	+	0.9650	96.50%
Eye irritation	+	0.9966	99.66%
Skin irritation	+	0.7949	79.49%
Skin corrosion	-	0.9107	91.07%
Ames mutagenesis	-	0.7991	79.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.6934	69.34%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6074	60.74%
skin sensitisation	+	0.9251	92.51%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.9111	91.11%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.7826	78.26%
Acute Oral Toxicity (c)	III	0.4441	44.41%
Estrogen receptor binding	-	0.9166	91.66%
Androgen receptor binding	-	0.9585	95.85%
Thyroid receptor binding	-	0.8326	83.26%
Glucocorticoid receptor binding	-	0.8260	82.60%
Aromatase binding	-	0.7739	77.39%
PPAR gamma	-	0.7979	79.79%
Honey bee toxicity	-	0.7421	74.21%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9059	90.59%

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
CHEMBL2061	P19793	Retinoid X receptor alpha	85.98%	91.67%
CHEMBL1951	P21397	Monoamine oxidase A	82.33%	91.49%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	82.21%	82.05%
CHEMBL1870	P28702	Retinoid X receptor beta	80.00%	95.00%

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.