[(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl] 2-hydroxy-2-methyl-3-(3-methylbutanoyloxy)butanoate

Details

• Internal ID: c9d8b469-4ff1-464a-a2e8-a94f1e65828b
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: [(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl] 2-hydroxy-2-methyl-3-(3-methylbutanoyloxy)butanoate
• SMILES (Canonical): CC=C(C)C(=O)OC(C1=CC2=C(C(=C1)OC)OCO2)C(C)OC(=O)C(C)(C(C)OC(=O)CC(C)C)O
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@H](C1=CC2=C(C(=C1)OC)OCO2)[C@H](C)OC(=O)C(C)(C(C)OC(=O)CC(C)C)O
• InChI: InChI=1S/C26H36O10/c1-9-15(4)24(28)36-22(18-11-19(31-8)23-20(12-18)32-13-33-23)16(5)34-25(29)26(7,30)17(6)35-21(27)10-14(2)3/h9,11-12,14,16-17,22,30H,10,13H2,1-8H3/b15-9-/t16-,17?,22-,26?/m0/s1
• InChI Key: DNRWZUNVTTXWNQ-XCVWGVQFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₆O₁₀
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.23084734 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.63
• H-Bond Acceptor: 10
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9865	98.65%
Caco-2	-	0.7002	70.02%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7643	76.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8589	85.89%
OATP1B3 inhibitior	+	0.8586	85.86%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9350	93.50%
P-glycoprotein inhibitior	+	0.7993	79.93%
P-glycoprotein substrate	+	0.5234	52.34%
CYP3A4 substrate	+	0.6222	62.22%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.8867	88.67%
CYP3A4 inhibition	+	0.8533	85.33%
CYP2C9 inhibition	+	0.5912	59.12%
CYP2C19 inhibition	+	0.5205	52.05%
CYP2D6 inhibition	-	0.8151	81.51%
CYP1A2 inhibition	-	0.5848	58.48%
CYP2C8 inhibition	+	0.4492	44.92%
CYP inhibitory promiscuity	-	0.5460	54.60%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.4091	40.91%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.9114	91.14%
Skin irritation	-	0.7943	79.43%
Skin corrosion	-	0.9464	94.64%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4224	42.24%
Micronuclear	+	0.5081	50.81%
Hepatotoxicity	-	0.5341	53.41%
skin sensitisation	-	0.5667	56.67%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5404	54.04%
Acute Oral Toxicity (c)	III	0.4942	49.42%
Estrogen receptor binding	+	0.7763	77.63%
Androgen receptor binding	+	0.5439	54.39%
Thyroid receptor binding	+	0.5466	54.66%
Glucocorticoid receptor binding	+	0.7547	75.47%
Aromatase binding	+	0.6575	65.75%
PPAR gamma	+	0.5931	59.31%
Honey bee toxicity	-	0.7340	73.40%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9529	95.29%

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	98.19%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.95%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.64%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.31%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.25%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.54%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.61%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.20%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.60%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.66%	86.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.31%	89.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.77%	92.62%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.81%	98.75%
CHEMBL2581	P07339	Cathepsin D	84.72%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.72%	97.21%
CHEMBL2535	P11166	Glucose transporter	84.10%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.14%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.11%	85.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.92%	91.07%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.67%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.48%	96.95%

Plants that contains it

• Thapsia transtagana

Cross-Links

• PubChem: 162817025
• LOTUS: LTS0111096
• wikiData: Q104985710