Acetylatractylodinol

Details

• Internal ID: d7da8512-1a13-46f9-bba9-226ac9687881
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(2E,8E)-9-(furan-2-yl)nona-2,8-dien-4,6-diynyl] acetate
• SMILES (Canonical): CC(=O)OCC=CC#CC#CC=CC1=CC=CO1
• SMILES (Isomeric): CC(=O)OC/C=C/C#CC#C/C=C/C1=CC=CO1
• InChI: InChI=1S/C15H12O3/c1-14(16)17-12-8-6-4-2-3-5-7-10-15-11-9-13-18-15/h6-11,13H,12H2,1H3/b8-6+,10-7+
• InChI Key: KQELYEKOTPXIHM-NBANWCDVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₃
• Molecular Weight: 240.25 g/mol
• Exact Mass: 240.078644241 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 61582-39-6
• Tractylodinol acetate
• starbld0000873
• [(2E,8E)-9-(furan-2-yl)nona-2,8-dien-4,6-diynyl] acetate
• HY-N7622
• AKOS040761306
• MS-23401
• CS-0134808
• C17857

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.4889	48.89%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7149	71.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8929	89.29%
OATP1B3 inhibitior	+	0.9556	95.56%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8244	82.44%
P-glycoprotein inhibitior	-	0.8617	86.17%
P-glycoprotein substrate	-	0.9382	93.82%
CYP3A4 substrate	-	0.5141	51.41%
CYP2C9 substrate	+	0.6000	60.00%
CYP2D6 substrate	-	0.8698	86.98%
CYP3A4 inhibition	-	0.9328	93.28%
CYP2C9 inhibition	-	0.7456	74.56%
CYP2C19 inhibition	-	0.7015	70.15%
CYP2D6 inhibition	-	0.9430	94.30%
CYP1A2 inhibition	+	0.7301	73.01%
CYP2C8 inhibition	-	0.7841	78.41%
CYP inhibitory promiscuity	+	0.7232	72.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7244	72.44%
Carcinogenicity (trinary)	Non-required	0.4824	48.24%
Eye corrosion	+	0.5249	52.49%
Eye irritation	+	0.5807	58.07%
Skin irritation	+	0.6838	68.38%
Skin corrosion	-	0.6106	61.06%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4607	46.07%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5144	51.44%
skin sensitisation	+	0.6875	68.75%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.6958	69.58%
Acute Oral Toxicity (c)	III	0.6527	65.27%
Estrogen receptor binding	+	0.6135	61.35%
Androgen receptor binding	-	0.7812	78.12%
Thyroid receptor binding	-	0.6151	61.51%
Glucocorticoid receptor binding	-	0.6262	62.62%
Aromatase binding	+	0.6452	64.52%
PPAR gamma	-	0.6823	68.23%
Honey bee toxicity	-	0.9276	92.76%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6455	64.55%
Fish aquatic toxicity	+	0.9355	93.55%

Targets

Proven Targets:

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	95.39%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.11%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.04%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	92.80%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.89%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.38%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.63%	99.17%
CHEMBL2581	P07339	Cathepsin D	81.25%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	81.16%	91.49%

Plants that contains it

• Angelica decursiva
• Atractylodes lancea
• Kitagawia praeruptora

Cross-Links

• PubChem: 5315531
• NPASS: NPC175941
• LOTUS: LTS0221823
• wikiData: Q105144509