Methyl 8,11-dihydroxy-2,6,9,15-tetramethyl-3,14-dioxo-13-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-4,6-diene-8-carboxylate

Details

• Internal ID: 7781fb7b-be35-4c06-b2c8-1fee0eba6469
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: methyl 8,11-dihydroxy-2,6,9,15-tetramethyl-3,14-dioxo-13-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-4,6-diene-8-carboxylate
• InChI: InChI=1S/C20H24O7/c1-8-7-20(25,17(24)26-5)19(4)10(8)6-11(21)18(3)12-9(2)14(27-16(12)23)13(22)15(18)19/h6-7,9,12-15,22,25H,1-5H3
• InChI Key: UKYGHEWHLCCDTL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₇
• Molecular Weight: 376.40 g/mol
• Exact Mass: 376.15220310 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.54
• 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	+	0.9849	98.49%
Caco-2	-	0.5998	59.98%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7189	71.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8636	86.36%
OATP1B3 inhibitior	+	0.9030	90.30%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7729	77.29%
P-glycoprotein inhibitior	-	0.6637	66.37%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6702	67.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9021	90.21%
CYP3A4 inhibition	-	0.6598	65.98%
CYP2C9 inhibition	-	0.8421	84.21%
CYP2C19 inhibition	-	0.8570	85.70%
CYP2D6 inhibition	-	0.9112	91.12%
CYP1A2 inhibition	-	0.7401	74.01%
CYP2C8 inhibition	-	0.6797	67.97%
CYP inhibitory promiscuity	-	0.5862	58.62%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9453	94.53%
Carcinogenicity (trinary)	Danger	0.5753	57.53%
Eye corrosion	-	0.9788	97.88%
Eye irritation	-	0.8634	86.34%
Skin irritation	-	0.6390	63.90%
Skin corrosion	-	0.9436	94.36%
Ames mutagenesis	+	0.5246	52.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.5485	54.85%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.5927	59.27%
skin sensitisation	-	0.7735	77.35%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.7161	71.61%
Acute Oral Toxicity (c)	III	0.5149	51.49%
Estrogen receptor binding	+	0.7836	78.36%
Androgen receptor binding	+	0.6955	69.55%
Thyroid receptor binding	+	0.5552	55.52%
Glucocorticoid receptor binding	+	0.5830	58.30%
Aromatase binding	-	0.5216	52.16%
PPAR gamma	+	0.5362	53.62%
Honey bee toxicity	-	0.7746	77.46%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9538	95.38%

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	97.83%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.35%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.11%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.56%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.39%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.74%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.89%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.60%	94.80%
CHEMBL4072	P07858	Cathepsin B	82.44%	93.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.95%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.51%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.16%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	80.13%	94.73%

Plants that contains it

• Eurycoma longifolia

Cross-Links

• PubChem: 162870059
• LOTUS: LTS0265489
• wikiData: Q105274969