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

Details

• Internal ID: f77fc114-2b83-4dd4-9270-089e8008723f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,13S,15R)-2,4-diacetyloxy-8,16-dihydroxy-5,9,12,12-tetramethyl-15-[(E)-2-methylbut-2-enoyl]oxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-7-yl] benzoate
• InChI: InChI=1S/C36H46O11/c1-9-17(2)29(39)45-23-15-22-24(33(22,6)7)27-34(8)31(41)35(46-30(40)21-13-11-10-12-14-21)16-18(3)26(43-19(4)37)25(35)28(44-20(5)38)36(23,27)32(42)47-34/h9-14,18,22-28,31-32,41-42H,15-16H2,1-8H3/b17-9+/t18-,22-,23+,24-,25+,26-,27-,28+,31+,32?,34+,35+,36-/m0/s1
• InChI Key: KBIBJJRDYZLNEG-VGCQKDMMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₆O₁₁
• Molecular Weight: 654.70 g/mol
• Exact Mass: 654.30401228 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.74
• H-Bond Acceptor: 11
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9878	98.78%
Caco-2	-	0.8085	80.85%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6287	62.87%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8346	83.46%
OATP1B3 inhibitior	-	0.3005	30.05%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8265	82.65%
P-glycoprotein inhibitior	+	0.8040	80.40%
P-glycoprotein substrate	+	0.5647	56.47%
CYP3A4 substrate	+	0.6980	69.80%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8797	87.97%
CYP3A4 inhibition	-	0.5062	50.62%
CYP2C9 inhibition	-	0.5745	57.45%
CYP2C19 inhibition	-	0.6430	64.30%
CYP2D6 inhibition	-	0.9073	90.73%
CYP1A2 inhibition	-	0.5982	59.82%
CYP2C8 inhibition	+	0.7811	78.11%
CYP inhibitory promiscuity	-	0.5243	52.43%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4430	44.30%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9055	90.55%
Skin irritation	-	0.6561	65.61%
Skin corrosion	-	0.9184	91.84%
Ames mutagenesis	-	0.5437	54.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7035	70.35%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.6152	61.52%
skin sensitisation	-	0.7220	72.20%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.4538	45.38%
Acute Oral Toxicity (c)	III	0.3441	34.41%
Estrogen receptor binding	+	0.7630	76.30%
Androgen receptor binding	+	0.6859	68.59%
Thyroid receptor binding	+	0.6238	62.38%
Glucocorticoid receptor binding	+	0.6369	63.69%
Aromatase binding	+	0.6531	65.31%
PPAR gamma	+	0.7395	73.95%
Honey bee toxicity	-	0.6391	63.91%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5145	51.45%
Fish aquatic toxicity	+	0.9960	99.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	99.04%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.15%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.96%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.46%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.72%	94.62%
CHEMBL4040	P28482	MAP kinase ERK2	94.46%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.01%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.28%	94.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.34%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	88.00%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.92%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.16%	89.00%
CHEMBL2581	P07339	Cathepsin D	84.24%	98.95%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	82.49%	97.53%
CHEMBL5028	O14672	ADAM10	82.41%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.95%	97.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.33%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.16%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.92%	99.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.40%	93.00%

Plants that contains it

• Euphorbia aleppica

Cross-Links

• PubChem: 101691210
• LOTUS: LTS0190032
• wikiData: Q105138246