methyl (4S,6S,9E,13E,15R)-4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-triene-9-carboxylate

Details

• Internal ID: d64f1e4a-f90a-421a-a1b5-2338130ae624
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans
• IUPAC Name: methyl (4S,6S,9E,13E,15R)-4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-triene-9-carboxylate
• InChI: InChI=1S/C21H30O4/c1-14-6-5-7-16(20(22)23-4)8-9-19-21(3,25-19)11-10-17-15(2)13-24-18(17)12-14/h7,12,18-19H,5-6,8-11,13H2,1-4H3/b14-12+,16-7+/t18-,19+,21+/m1/s1
• InChI Key: NVBLQPUZABQFTK-WNORBKDASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₄
• Molecular Weight: 346.50 g/mol
• Exact Mass: 346.21440943 g/mol
• Topological Polar Surface Area (TPSA): 48.10 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 4.26
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9888	98.88%
Caco-2	+	0.7576	75.76%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6650	66.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9143	91.43%
OATP1B3 inhibitior	+	0.9689	96.89%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9475	94.75%
P-glycoprotein inhibitior	+	0.7061	70.61%
P-glycoprotein substrate	-	0.6822	68.22%
CYP3A4 substrate	+	0.7087	70.87%
CYP2C9 substrate	+	0.5775	57.75%
CYP2D6 substrate	-	0.8723	87.23%
CYP3A4 inhibition	-	0.8158	81.58%
CYP2C9 inhibition	-	0.7259	72.59%
CYP2C19 inhibition	-	0.7991	79.91%
CYP2D6 inhibition	-	0.9137	91.37%
CYP1A2 inhibition	-	0.5798	57.98%
CYP2C8 inhibition	+	0.4662	46.62%
CYP inhibitory promiscuity	-	0.8542	85.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5950	59.50%
Eye corrosion	-	0.9678	96.78%
Eye irritation	-	0.8964	89.64%
Skin irritation	-	0.7355	73.55%
Skin corrosion	-	0.9513	95.13%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3837	38.37%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.7793	77.93%
skin sensitisation	-	0.7369	73.69%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.5114	51.14%
Acute Oral Toxicity (c)	III	0.6113	61.13%
Estrogen receptor binding	-	0.4895	48.95%
Androgen receptor binding	+	0.5636	56.36%
Thyroid receptor binding	+	0.5585	55.85%
Glucocorticoid receptor binding	+	0.7289	72.89%
Aromatase binding	-	0.5516	55.16%
PPAR gamma	+	0.6920	69.20%
Honey bee toxicity	-	0.7971	79.71%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9440	94.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.94%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.09%	91.11%
CHEMBL5028	O14672	ADAM10	86.73%	97.50%
CHEMBL4072	P07858	Cathepsin B	86.72%	93.67%
CHEMBL1871	P10275	Androgen Receptor	86.06%	96.43%
CHEMBL4208	P20618	Proteasome component C5	85.54%	90.00%
CHEMBL2581	P07339	Cathepsin D	85.45%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.10%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	84.31%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.57%	94.45%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.44%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.24%	97.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.66%	94.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.96%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.36%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163020506
• LOTUS: LTS0013201
• wikiData: Q105186144