(12-Chloro-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) acetate

Details

• Internal ID: 45512740-34b4-4935-905c-bec6c5a75329
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: (12-chloro-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) acetate
• InChI: InChI=1S/C17H23ClO7/c1-6-9-8(23-7(2)19)5-15(3,21)17-11(10(9)24-14(6)20)16(4,22)12(18)13(17)25-17/h6,8-13,21-22H,5H2,1-4H3
• InChI Key: CGAKJWNQAYBPPE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₃ClO₇
• Molecular Weight: 374.80 g/mol
• Exact Mass: 374.1132308 g/mol
• Topological Polar Surface Area (TPSA): 106.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.38
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9453	94.53%
Caco-2	-	0.7546	75.46%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.4695	46.95%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.9029	90.29%
OATP1B3 inhibitior	+	0.9027	90.27%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8772	87.72%
P-glycoprotein inhibitior	-	0.7721	77.21%
P-glycoprotein substrate	-	0.6577	65.77%
CYP3A4 substrate	+	0.6665	66.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8592	85.92%
CYP3A4 inhibition	-	0.7703	77.03%
CYP2C9 inhibition	-	0.8756	87.56%
CYP2C19 inhibition	-	0.8375	83.75%
CYP2D6 inhibition	-	0.9191	91.91%
CYP1A2 inhibition	-	0.8875	88.75%
CYP2C8 inhibition	-	0.7786	77.86%
CYP inhibitory promiscuity	-	0.9551	95.51%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7901	79.01%
Carcinogenicity (trinary)	Danger	0.5096	50.96%
Eye corrosion	-	0.9805	98.05%
Eye irritation	-	0.9463	94.63%
Skin irritation	-	0.7031	70.31%
Skin corrosion	-	0.8387	83.87%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4230	42.30%
Micronuclear	-	0.5641	56.41%
Hepatotoxicity	+	0.7553	75.53%
skin sensitisation	-	0.7975	79.75%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.8117	81.17%
Acute Oral Toxicity (c)	III	0.4683	46.83%
Estrogen receptor binding	+	0.8639	86.39%
Androgen receptor binding	+	0.6293	62.93%
Thyroid receptor binding	+	0.7218	72.18%
Glucocorticoid receptor binding	-	0.5243	52.43%
Aromatase binding	-	0.6065	60.65%
PPAR gamma	+	0.6477	64.77%
Honey bee toxicity	-	0.6152	61.52%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5950	59.50%
Fish aquatic toxicity	+	0.8097	80.97%

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	96.48%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.55%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.72%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.72%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.53%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.12%	97.14%
CHEMBL4072	P07858	Cathepsin B	83.52%	93.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.24%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.68%	94.80%

Plants that contains it

• Achillea ligustica

Cross-Links

• PubChem: 74318735
• LOTUS: LTS0240414
• wikiData: Q104957377