[2-Acetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)-3-(3-methylbut-2-enoyloxy)cyclohexyl] 2-methylbut-2-enoate

Details

• Internal ID: b594e37b-c5f8-48d6-bfe0-c2b82ff66240
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [2-acetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)-3-(3-methylbut-2-enoyloxy)cyclohexyl] 2-methylbut-2-enoate
• InChI: InChI=1S/C23H34O10/c1-8-13(6)23(29)33-22-20(32-16(26)10-12(4)5)18(28)17(27)19(21(22)30-14(7)24)31-15(25)9-11(2)3/h8-9,12,17-22,27-28H,10H2,1-7H3
• InChI Key: VCPNUFLMOXRQGI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₄O₁₀
• Molecular Weight: 470.50 g/mol
• Exact Mass: 470.21519728 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 1.37
• H-Bond Acceptor: 10
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9388	93.88%
Caco-2	-	0.6797	67.97%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8552	85.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8735	87.35%
OATP1B3 inhibitior	+	0.9238	92.38%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6967	69.67%
P-glycoprotein inhibitior	+	0.7442	74.42%
P-glycoprotein substrate	-	0.7450	74.50%
CYP3A4 substrate	+	0.5607	56.07%
CYP2C9 substrate	-	0.5928	59.28%
CYP2D6 substrate	-	0.8965	89.65%
CYP3A4 inhibition	-	0.8799	87.99%
CYP2C9 inhibition	-	0.7841	78.41%
CYP2C19 inhibition	-	0.8137	81.37%
CYP2D6 inhibition	-	0.8572	85.72%
CYP1A2 inhibition	-	0.9119	91.19%
CYP2C8 inhibition	-	0.9114	91.14%
CYP inhibitory promiscuity	-	0.9447	94.47%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7420	74.20%
Carcinogenicity (trinary)	Non-required	0.6227	62.27%
Eye corrosion	-	0.9692	96.92%
Eye irritation	-	0.8864	88.64%
Skin irritation	-	0.7823	78.23%
Skin corrosion	-	0.9618	96.18%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6404	64.04%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	+	0.4868	48.68%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	IV	0.5751	57.51%
Estrogen receptor binding	+	0.5623	56.23%
Androgen receptor binding	-	0.5855	58.55%
Thyroid receptor binding	+	0.5345	53.45%
Glucocorticoid receptor binding	+	0.5663	56.63%
Aromatase binding	-	0.6383	63.83%
PPAR gamma	-	0.4841	48.41%
Honey bee toxicity	-	0.5735	57.35%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6355	63.55%
Fish aquatic toxicity	+	0.9697	96.97%

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	97.60%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.12%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.24%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.53%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.92%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	85.90%	90.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.87%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.79%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.65%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.54%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.39%	94.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.14%	91.11%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.55%	97.47%

Plants that contains it

• Hymenoxys texana

Cross-Links

• PubChem: 163005392
• LOTUS: LTS0023965
• wikiData: Q105283876