[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9-acetyloxy-7,15-dihydroxy-5,9,12,12-tetramethyl-2-[(E)-2-methylbut-2-enoyl]oxy-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl pyridine-3-carboxylate

Details

• Internal ID: b11b56ae-7c88-4848-9aed-0da5b7bc2f1d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9-acetyloxy-7,15-dihydroxy-5,9,12,12-tetramethyl-2-[(E)-2-methylbut-2-enoyl]oxy-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl pyridine-3-carboxylate
• InChI: InChI=1S/C36H47NO11/c1-9-18(3)30(41)47-29-26-27(46-24(40)10-2)19(4)15-36(26,44)32(43)34(8,48-20(5)38)28-25-22(33(25,6)7)14-23(39)35(28,29)17-45-31(42)21-12-11-13-37-16-21/h9,11-13,16,19,22-23,25-29,39,44H,10,14-15,17H2,1-8H3/b18-9+/t19-,22-,23+,25-,26+,27-,28-,29+,34-,35+,36+/m0/s1
• InChI Key: FDFJNZCRWRUHFM-LCHPRQAESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₇NO₁₁
• Molecular Weight: 669.80 g/mol
• Exact Mass: 669.31491132 g/mol
• Topological Polar Surface Area (TPSA): 176.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 12
• 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	+	0.9921	99.21%
Caco-2	-	0.8210	82.10%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6738	67.38%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8367	83.67%
OATP1B3 inhibitior	+	0.9350	93.50%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9775	97.75%
P-glycoprotein inhibitior	+	0.8355	83.55%
P-glycoprotein substrate	+	0.7036	70.36%
CYP3A4 substrate	+	0.7002	70.02%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.8991	89.91%
CYP3A4 inhibition	-	0.6105	61.05%
CYP2C9 inhibition	-	0.6315	63.15%
CYP2C19 inhibition	-	0.7078	70.78%
CYP2D6 inhibition	-	0.9099	90.99%
CYP1A2 inhibition	-	0.5837	58.37%
CYP2C8 inhibition	+	0.8154	81.54%
CYP inhibitory promiscuity	-	0.5079	50.79%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5964	59.64%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9015	90.15%
Skin irritation	-	0.7232	72.32%
Skin corrosion	-	0.9403	94.03%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7507	75.07%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.6127	61.27%
skin sensitisation	-	0.8000	80.00%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.8975	89.75%
Acute Oral Toxicity (c)	III	0.5680	56.80%
Estrogen receptor binding	+	0.7495	74.95%
Androgen receptor binding	+	0.6998	69.98%
Thyroid receptor binding	+	0.6103	61.03%
Glucocorticoid receptor binding	+	0.7169	71.69%
Aromatase binding	+	0.6625	66.25%
PPAR gamma	+	0.7278	72.78%
Honey bee toxicity	-	0.6474	64.74%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9775	97.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	98.21%	89.34%
CHEMBL2996	Q05655	Protein kinase C delta	98.11%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.71%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.54%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.21%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.87%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	94.82%	90.17%
CHEMBL2581	P07339	Cathepsin D	92.84%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.24%	91.11%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.75%	91.07%
CHEMBL4040	P28482	MAP kinase ERK2	88.73%	83.82%
CHEMBL226	P30542	Adenosine A1 receptor	88.26%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.96%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.27%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.76%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.08%	98.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.75%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.50%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.12%	91.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.04%	94.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.75%	93.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.99%	94.33%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.18%	96.67%

Plants that contains it

• Euphorbia macroclada

Cross-Links

• PubChem: 163187935
• LOTUS: LTS0051010
• wikiData: Q104993554