[(1R,2R,3R,4S,5S,7R,8R,9S,10R,11S,13S,15R,16R)-4,7,8,16-tetraacetyloxy-2-[(2R)-2-hydroxypropanoyl]oxy-5,9,12,12-tetramethyl-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-15-yl] 3-methylbut-3-enoate

Details

• Internal ID: 512fc2b0-1653-4961-a7f3-2a677efb6cd8
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: [(1R,2R,3R,4S,5S,7R,8R,9S,10R,11S,13S,15R,16R)-4,7,8,16-tetraacetyloxy-2-[(2R)-2-hydroxypropanoyl]oxy-5,9,12,12-tetramethyl-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-15-yl] 3-methylbut-3-enoate
• InChI: InChI=1S/C36H50O14/c1-15(2)12-24(42)47-23-13-22-25(33(22,9)10)28-34(11)31(45-19(6)39)35(49-21(8)41)14-16(3)27(44-18(5)38)26(35)29(48-30(43)17(4)37)36(23,28)32(50-34)46-20(7)40/h16-17,22-23,25-29,31-32,37H,1,12-14H2,2-11H3/t16-,17+,22-,23+,25-,26+,27-,28-,29+,31+,32-,34-,35+,36-/m0/s1
• InChI Key: GDAYLEAQHVQBCO-JLEZXTOJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₀O₁₄
• Molecular Weight: 706.80 g/mol
• Exact Mass: 706.32005626 g/mol
• Topological Polar Surface Area (TPSA): 187.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 14
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9851	98.51%
Caco-2	-	0.7972	79.72%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6210	62.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8303	83.03%
OATP1B3 inhibitior	-	0.2764	27.64%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9064	90.64%
P-glycoprotein inhibitior	+	0.7846	78.46%
P-glycoprotein substrate	+	0.6683	66.83%
CYP3A4 substrate	+	0.7214	72.14%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8465	84.65%
CYP3A4 inhibition	-	0.5814	58.14%
CYP2C9 inhibition	-	0.7757	77.57%
CYP2C19 inhibition	-	0.7616	76.16%
CYP2D6 inhibition	-	0.9500	95.00%
CYP1A2 inhibition	-	0.7048	70.48%
CYP2C8 inhibition	+	0.6283	62.83%
CYP inhibitory promiscuity	-	0.8698	86.98%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5854	58.54%
Eye corrosion	-	0.9834	98.34%
Eye irritation	-	0.8809	88.09%
Skin irritation	-	0.5897	58.97%
Skin corrosion	-	0.9135	91.35%
Ames mutagenesis	-	0.6664	66.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.4821	48.21%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	-	0.5827	58.27%
skin sensitisation	-	0.6098	60.98%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7275	72.75%
Acute Oral Toxicity (c)	III	0.3666	36.66%
Estrogen receptor binding	+	0.7761	77.61%
Androgen receptor binding	+	0.7081	70.81%
Thyroid receptor binding	+	0.5701	57.01%
Glucocorticoid receptor binding	+	0.7036	70.36%
Aromatase binding	+	0.6952	69.52%
PPAR gamma	+	0.7449	74.49%
Honey bee toxicity	-	0.5916	59.16%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9933	99.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.70%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.32%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.13%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.95%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	95.90%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.70%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	94.19%	90.17%
CHEMBL299	P17252	Protein kinase C alpha	93.35%	98.03%
CHEMBL340	P08684	Cytochrome P450 3A4	93.33%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.29%	94.45%
CHEMBL3437	Q16853	Amine oxidase, copper containing	90.98%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.39%	96.77%
CHEMBL2581	P07339	Cathepsin D	90.24%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.16%	96.47%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	89.94%	82.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.87%	89.50%
CHEMBL4073	P09237	Matrix metalloproteinase 7	88.51%	97.56%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.43%	95.71%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	87.35%	95.36%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	85.66%	99.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.12%	94.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.95%	95.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.71%	97.14%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	84.61%	95.42%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.52%	97.29%
CHEMBL4015	P41597	C-C chemokine receptor type 2	83.54%	98.57%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.43%	97.09%
CHEMBL5028	O14672	ADAM10	83.09%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.62%	92.62%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.23%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.18%	99.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.95%	92.86%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.61%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.58%	93.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.43%	95.50%

Plants that contains it

• Euphorbia aleppica

Cross-Links

• PubChem: 163192983
• LOTUS: LTS0062375
• wikiData: Q105006629