Artemisia acetate

Details

• Internal ID: 0163ab88-fd5d-4843-9591-aedf1ebdd42e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(4S)-3,3,6-trimethylhepta-1,5-dien-4-yl] acetate
• SMILES (Canonical): CC(=CC(C(C)(C)C=C)OC(=O)C)C
• SMILES (Isomeric): CC(=C[C@@H](C(C)(C)C=C)OC(=O)C)C
• InChI: InChI=1S/C12H20O2/c1-7-12(5,6)11(8-9(2)3)14-10(4)13/h7-8,11H,1H2,2-6H3/t11-/m0/s1
• InChI Key: NGIKFWJEQGLTBM-NSHDSACASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₂
• Molecular Weight: 196.29 g/mol
• Exact Mass: 196.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.10
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.5708	57.08%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7352	73.52%
OATP2B1 inhibitior	-	0.8610	86.10%
OATP1B1 inhibitior	+	0.9546	95.46%
OATP1B3 inhibitior	+	0.9486	94.86%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9530	95.30%
P-glycoprotein inhibitior	-	0.9397	93.97%
P-glycoprotein substrate	-	0.9683	96.83%
CYP3A4 substrate	-	0.5410	54.10%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8888	88.88%
CYP3A4 inhibition	-	0.8240	82.40%
CYP2C9 inhibition	-	0.8355	83.55%
CYP2C19 inhibition	-	0.7322	73.22%
CYP2D6 inhibition	-	0.9466	94.66%
CYP1A2 inhibition	-	0.8831	88.31%
CYP2C8 inhibition	-	0.9093	90.93%
CYP inhibitory promiscuity	-	0.7020	70.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6657	66.57%
Carcinogenicity (trinary)	Non-required	0.4988	49.88%
Eye corrosion	+	0.8996	89.96%
Eye irritation	+	0.9892	98.92%
Skin irritation	+	0.7504	75.04%
Skin corrosion	-	0.9869	98.69%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6318	63.18%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	+	0.9431	94.31%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.7787	77.87%
Acute Oral Toxicity (c)	III	0.6093	60.93%
Estrogen receptor binding	-	0.5640	56.40%
Androgen receptor binding	-	0.8077	80.77%
Thyroid receptor binding	-	0.8078	80.78%
Glucocorticoid receptor binding	-	0.8139	81.39%
Aromatase binding	-	0.6657	66.57%
PPAR gamma	-	0.7744	77.44%
Honey bee toxicity	-	0.5429	54.29%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9051	90.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.04%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.62%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.34%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	86.09%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.17%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.82%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.92%	96.95%

Plants that contains it

• Artemisia annua
• Artemisia argyi
• Artemisia montana
• Artemisia princeps
• Artemisia schimperi
• Astilbe rubra
• Barbarea vulgaris
• Cryptocarya triplinervis
• Hydnocarpus venenata
• Lycopodium casuarinoides
• Macleaya cordata
• Sambucus nigra
• Senegalia tenuifolia
• Uvaria chamae

Cross-Links

• PubChem: 14890510
• NPASS: NPC211631
• LOTUS: LTS0130898
• wikiData: Q105178945