[3,6,12,13-Tetraacetyloxy-4-hydroxy-4,8,11,11-tetramethyl-15-(2-methylpropanoyloxy)-7,18-dioxo-19-oxatricyclo[13.4.0.02,6]nonadec-9-en-14-yl] 2-methylpropanoate

Details

• Internal ID: 2a6e614c-c0e2-4e25-ae2f-7bd43b9586e0
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: [3,6,12,13-tetraacetyloxy-4-hydroxy-4,8,11,11-tetramethyl-15-(2-methylpropanoyloxy)-7,18-dioxo-19-oxatricyclo[13.4.0.02,6]nonadec-9-en-14-yl] 2-methylpropanoate
• InChI: InChI=1S/C38H54O16/c1-18(2)33(45)52-32-27(48-21(6)39)31(50-23(8)41)35(10,11)15-13-20(5)28(44)38(53-24(9)42)17-36(12,47)29(49-22(7)40)26(38)30-37(32,16-14-25(43)51-30)54-34(46)19(3)4/h13,15,18-20,26-27,29-32,47H,14,16-17H2,1-12H3
• InChI Key: QXCZTCMTPHRYQC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₄O₁₆
• Molecular Weight: 766.80 g/mol
• Exact Mass: 766.34118563 g/mol
• Topological Polar Surface Area (TPSA): 221.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 2.87
• H-Bond Acceptor: 16
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9436	94.36%
Caco-2	-	0.8167	81.67%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6592	65.92%
OATP2B1 inhibitior	-	0.7163	71.63%
OATP1B1 inhibitior	+	0.8328	83.28%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9855	98.55%
P-glycoprotein inhibitior	+	0.8751	87.51%
P-glycoprotein substrate	+	0.5414	54.14%
CYP3A4 substrate	+	0.6941	69.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8848	88.48%
CYP3A4 inhibition	-	0.6761	67.61%
CYP2C9 inhibition	-	0.9356	93.56%
CYP2C19 inhibition	-	0.9332	93.32%
CYP2D6 inhibition	-	0.9560	95.60%
CYP1A2 inhibition	-	0.8744	87.44%
CYP2C8 inhibition	+	0.5132	51.32%
CYP inhibitory promiscuity	-	0.9828	98.28%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5597	55.97%
Eye corrosion	-	0.9779	97.79%
Eye irritation	-	0.8976	89.76%
Skin irritation	-	0.5360	53.60%
Skin corrosion	-	0.7744	77.44%
Ames mutagenesis	-	0.5037	50.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4160	41.60%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5554	55.54%
skin sensitisation	-	0.7416	74.16%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.4670	46.70%
Acute Oral Toxicity (c)	III	0.5443	54.43%
Estrogen receptor binding	+	0.7855	78.55%
Androgen receptor binding	+	0.7447	74.47%
Thyroid receptor binding	+	0.5821	58.21%
Glucocorticoid receptor binding	+	0.7768	77.68%
Aromatase binding	+	0.6620	66.20%
PPAR gamma	+	0.7630	76.30%
Honey bee toxicity	-	0.6697	66.97%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.6876	68.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.22%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.19%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.46%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.25%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.83%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	91.56%	91.19%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.38%	96.77%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	90.05%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.72%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.14%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.85%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	86.67%	95.71%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.53%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.37%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.00%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.69%	92.62%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.00%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.18%	95.89%
CHEMBL4208	P20618	Proteasome component C5	80.52%	90.00%
CHEMBL5028	O14672	ADAM10	80.48%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.33%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.14%	97.09%

Plants that contains it

• Euphorbia dendroides

Cross-Links

• PubChem: 162994713
• LOTUS: LTS0117824
• wikiData: Q105229530