Artemisia ketone

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	c1500ed0-5c41-4017-a200-0380c4eea832
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Enones
IUPAC Name	3,3,6-trimethylhepta-1,5-dien-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C10H16O/c1-6-10(4,5)9(11)7-8(2)3/h6-7H,1H2,2-5H3
InChI Key	OTYVBQZXUNBRTK-UHFFFAOYSA-N
Popularity	66 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₁₆O
Molecular Weight	152.23 g/mol
Exact Mass	152.120115130 g/mol
Topological Polar Surface Area (TPSA)	17.10 Å²
XlogP	3.10
Atomic LogP (AlogP)	2.73
H-Bond Acceptor	1
H-Bond Donor	0
Rotatable Bonds	3

Synonyms

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3,3,6-Trimethylhepta-1,5-dien-4-one

546-49-6

Isoartemisia ketone

0JA03K53PD

DTXSID60203030

RefChem:791565

DTXCID60125521

208-903-3

3,3,6-Trimethyl-1,5-heptadien-4-one

Artemesia ketone

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	+	0.9900	99.00%
Caco-2	+	0.7956	79.56%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4978	49.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9399	93.99%
OATP1B3 inhibitior	+	0.9435	94.35%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9321	93.21%
P-glycoprotein inhibitior	-	0.9737	97.37%
P-glycoprotein substrate	-	0.9676	96.76%
CYP3A4 substrate	-	0.6299	62.99%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8901	89.01%
CYP3A4 inhibition	-	0.8474	84.74%
CYP2C9 inhibition	-	0.8276	82.76%
CYP2C19 inhibition	-	0.7299	72.99%
CYP2D6 inhibition	-	0.9415	94.15%
CYP1A2 inhibition	-	0.8317	83.17%
CYP2C8 inhibition	-	0.9818	98.18%
CYP inhibitory promiscuity	-	0.6710	67.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6083	60.83%
Carcinogenicity (trinary)	Non-required	0.5093	50.93%
Eye corrosion	+	0.9397	93.97%
Eye irritation	+	0.9868	98.68%
Skin irritation	+	0.8727	87.27%
Skin corrosion	-	0.7407	74.07%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6084	60.84%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	+	0.9411	94.11%
Respiratory toxicity	-	0.9222	92.22%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	0.8745	87.45%
Nephrotoxicity	+	0.6608	66.08%
Acute Oral Toxicity (c)	III	0.6487	64.87%
Estrogen receptor binding	-	0.9076	90.76%
Androgen receptor binding	-	0.7745	77.45%
Thyroid receptor binding	-	0.8252	82.52%
Glucocorticoid receptor binding	-	0.8647	86.47%
Aromatase binding	-	0.7954	79.54%
PPAR gamma	-	0.9055	90.55%
Honey bee toxicity	-	0.7757	77.57%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	+	0.7773	77.73%

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
CHEMBL2581	P07339	Cathepsin D	90.45%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.23%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.65%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	80.35%	91.19%

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.

Achillea abrotanoides

Achillea ageratum

Achillea fragrantissima

Artemisia douglasiana

Artemisia halophila