(1R,4R,6R,7S,10S,13R,15S,17S)-13-[(2R)-3,3-dimethyloxiran-2-yl]-7-methyl-2-methylidene-5,14,16-trioxatetracyclo[8.7.0.04,6.011,15]heptadec-11-ene-7,17-diol

Details

• Internal ID: c281adad-b529-40a4-b2ec-de20799fd4e0
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: (1R,4R,6R,7S,10S,13R,15S,17S)-13-[(2R)-3,3-dimethyloxiran-2-yl]-7-methyl-2-methylidene-5,14,16-trioxatetracyclo[8.7.0.04,6.011,15]heptadec-11-ene-7,17-diol
• InChI: InChI=1S/C20H28O6/c1-9-7-12-16(23-12)20(4,22)6-5-10-11-8-13(15-19(2,3)26-15)24-18(11)25-17(21)14(9)10/h8,10,12-18,21-22H,1,5-7H2,2-4H3/t10-,12-,13-,14+,15-,16-,17+,18+,20+/m1/s1
• InChI Key: LBTKZIFFDPICRK-FNNNQDNTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₆
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.18858861 g/mol
• Topological Polar Surface Area (TPSA): 84.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 1.65
• H-Bond Acceptor: 6
• 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	+	0.9734	97.34%
Caco-2	-	0.6015	60.15%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6761	67.61%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8252	82.52%
OATP1B3 inhibitior	+	0.9009	90.09%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7571	75.71%
BSEP inhibitior	-	0.8439	84.39%
P-glycoprotein inhibitior	-	0.7607	76.07%
P-glycoprotein substrate	-	0.6053	60.53%
CYP3A4 substrate	+	0.6361	63.61%
CYP2C9 substrate	-	0.7833	78.33%
CYP2D6 substrate	-	0.8245	82.45%
CYP3A4 inhibition	-	0.6766	67.66%
CYP2C9 inhibition	-	0.7855	78.55%
CYP2C19 inhibition	-	0.8219	82.19%
CYP2D6 inhibition	-	0.9227	92.27%
CYP1A2 inhibition	-	0.7148	71.48%
CYP2C8 inhibition	+	0.5399	53.99%
CYP inhibitory promiscuity	-	0.8881	88.81%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.4862	48.62%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.9535	95.35%
Skin irritation	-	0.5596	55.96%
Skin corrosion	-	0.8933	89.33%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6235	62.35%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.5927	59.27%
skin sensitisation	-	0.7852	78.52%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.8051	80.51%
Acute Oral Toxicity (c)	I	0.4048	40.48%
Estrogen receptor binding	+	0.6601	66.01%
Androgen receptor binding	+	0.6021	60.21%
Thyroid receptor binding	+	0.7189	71.89%
Glucocorticoid receptor binding	+	0.6074	60.74%
Aromatase binding	+	0.6147	61.47%
PPAR gamma	+	0.6787	67.87%
Honey bee toxicity	-	0.8688	86.88%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9552	95.52%

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	94.51%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.30%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	89.98%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.95%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.97%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.83%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.55%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.65%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.42%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21729403
• LOTUS: LTS0149798
• wikiData: Q105149643