[(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(3-methylbut-2-enoyloxy)propan-2-yl] 2,3-dimethyloxirane-2-carboxylate

Details

• Internal ID: d7c03d60-f176-4ef1-868f-32eee8893d05
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: [(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(3-methylbut-2-enoyloxy)propan-2-yl] 2,3-dimethyloxirane-2-carboxylate
• InChI: InChI=1S/C21H26O8/c1-11(2)7-17(22)28-18(12(3)27-20(23)21(5)13(4)29-21)14-8-15(24-6)19-16(9-14)25-10-26-19/h7-9,12-13,18H,10H2,1-6H3/t12-,13?,18-,21?/m0/s1
• InChI Key: FSFPOSDJMISFON-VKBVEFFMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₈
• Molecular Weight: 406.40 g/mol
• Exact Mass: 406.16276778 g/mol
• Topological Polar Surface Area (TPSA): 92.80 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.08
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.7013	70.13%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7183	71.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8973	89.73%
OATP1B3 inhibitior	+	0.9558	95.58%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8655	86.55%
P-glycoprotein inhibitior	+	0.6796	67.96%
P-glycoprotein substrate	-	0.5217	52.17%
CYP3A4 substrate	+	0.6204	62.04%
CYP2C9 substrate	-	0.8071	80.71%
CYP2D6 substrate	-	0.8861	88.61%
CYP3A4 inhibition	+	0.8838	88.38%
CYP2C9 inhibition	+	0.5358	53.58%
CYP2C19 inhibition	+	0.7554	75.54%
CYP2D6 inhibition	-	0.7476	74.76%
CYP1A2 inhibition	+	0.5527	55.27%
CYP2C8 inhibition	-	0.7330	73.30%
CYP inhibitory promiscuity	+	0.7454	74.54%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.4453	44.53%
Eye corrosion	-	0.9782	97.82%
Eye irritation	-	0.8294	82.94%
Skin irritation	-	0.7563	75.63%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	-	0.5654	56.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7424	74.24%
Micronuclear	+	0.6274	62.74%
Hepatotoxicity	-	0.7093	70.93%
skin sensitisation	-	0.5724	57.24%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.4698	46.98%
Acute Oral Toxicity (c)	III	0.5275	52.75%
Estrogen receptor binding	+	0.8337	83.37%
Androgen receptor binding	+	0.6358	63.58%
Thyroid receptor binding	+	0.6866	68.66%
Glucocorticoid receptor binding	+	0.7746	77.46%
Aromatase binding	+	0.5451	54.51%
PPAR gamma	+	0.7189	71.89%
Honey bee toxicity	-	0.6123	61.23%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9818	98.18%

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	98.33%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	98.08%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.97%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.62%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.98%	97.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.89%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.00%	89.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	91.35%	89.50%
CHEMBL2581	P07339	Cathepsin D	89.49%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	89.20%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.73%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.46%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.28%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.96%	95.89%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.40%	94.80%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.33%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.07%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.81%	91.07%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.66%	98.75%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.17%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.92%	96.61%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.73%	85.30%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.84%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.46%	89.62%
CHEMBL325	Q13547	Histone deacetylase 1	80.20%	95.92%

Plants that contains it

• Thapsia transtagana

Cross-Links

• PubChem: 162924009
• LOTUS: LTS0036560
• wikiData: Q105000613