(9,10,14-Trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl) 2-methylpropanoate

Details

• Internal ID: 47e11599-d35f-4b3e-ae1c-00ea9b4e7f0f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: (9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl) 2-methylpropanoate
• InChI: InChI=1S/C19H28O8/c1-7(2)15(20)25-9-6-17(4,22)19(24)12(18(5,23)13-14(19)27-13)11-10(9)8(3)16(21)26-11/h7-14,22-24H,6H2,1-5H3
• InChI Key: HHKPUDQKGQCHRO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₈
• Molecular Weight: 384.40 g/mol
• Exact Mass: 384.17841785 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -0.23
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7450	74.50%
Caco-2	-	0.7321	73.21%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5718	57.18%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9031	90.31%
OATP1B3 inhibitior	+	0.9444	94.44%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8702	87.02%
P-glycoprotein inhibitior	-	0.7301	73.01%
P-glycoprotein substrate	-	0.6719	67.19%
CYP3A4 substrate	+	0.6479	64.79%
CYP2C9 substrate	-	0.8063	80.63%
CYP2D6 substrate	-	0.8675	86.75%
CYP3A4 inhibition	-	0.5695	56.95%
CYP2C9 inhibition	-	0.8941	89.41%
CYP2C19 inhibition	-	0.8774	87.74%
CYP2D6 inhibition	-	0.9377	93.77%
CYP1A2 inhibition	-	0.8949	89.49%
CYP2C8 inhibition	-	0.8835	88.35%
CYP inhibitory promiscuity	-	0.9810	98.10%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5536	55.36%
Eye corrosion	-	0.9828	98.28%
Eye irritation	-	0.9262	92.62%
Skin irritation	-	0.7212	72.12%
Skin corrosion	-	0.8756	87.56%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4426	44.26%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.8109	81.09%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.6856	68.56%
Acute Oral Toxicity (c)	III	0.5309	53.09%
Estrogen receptor binding	+	0.9005	90.05%
Androgen receptor binding	+	0.6191	61.91%
Thyroid receptor binding	+	0.6595	65.95%
Glucocorticoid receptor binding	+	0.6020	60.20%
Aromatase binding	+	0.5802	58.02%
PPAR gamma	+	0.7123	71.23%
Honey bee toxicity	-	0.7750	77.50%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.6737	67.37%

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	95.60%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.73%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.13%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.48%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	86.66%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.54%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.85%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.13%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.36%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.11%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.92%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162913698
• LOTUS: LTS0104854
• wikiData: Q105028339