[(1S,2R,3S,4S,5S,7R,9S,10R,11S,14R)-7-acetyloxy-5,9-dimethyl-8-oxo-2,4-di(propanoyloxy)-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate

Details

• Internal ID: 1be12a66-8aca-47fa-bf98-fd2a5c9b3c35
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(1S,2R,3S,4S,5S,7R,9S,10R,11S,14R)-7-acetyloxy-5,9-dimethyl-8-oxo-2,4-di(propanoyloxy)-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate
• InChI: InChI=1S/C34H41NO10/c1-8-24(37)43-27-19(5)15-34(45-20(6)36)26(27)29(44-25(38)9-2)33-17-41-32(7,31(34)40)28(33)22(18(3)4)12-13-23(33)42-30(39)21-11-10-14-35-16-21/h10-14,16,19,22-23,26-29H,3,8-9,15,17H2,1-2,4-7H3/t19-,22+,23+,26-,27-,28-,29+,32-,33-,34+/m0/s1
• InChI Key: PFKLAHVLCZSMBB-PNUHPAACSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₁NO₁₀
• Molecular Weight: 623.70 g/mol
• Exact Mass: 623.27304650 g/mol
• Topological Polar Surface Area (TPSA): 144.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.94
• H-Bond Acceptor: 11
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9887	98.87%
Caco-2	-	0.7998	79.98%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5519	55.19%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.8430	84.30%
OATP1B3 inhibitior	+	0.8483	84.83%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9882	98.82%
P-glycoprotein inhibitior	+	0.8663	86.63%
P-glycoprotein substrate	+	0.7227	72.27%
CYP3A4 substrate	+	0.6913	69.13%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8761	87.61%
CYP3A4 inhibition	+	0.6963	69.63%
CYP2C9 inhibition	-	0.6999	69.99%
CYP2C19 inhibition	-	0.5905	59.05%
CYP2D6 inhibition	-	0.9270	92.70%
CYP1A2 inhibition	+	0.5109	51.09%
CYP2C8 inhibition	+	0.8115	81.15%
CYP inhibitory promiscuity	+	0.7189	71.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5309	53.09%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.8949	89.49%
Skin irritation	-	0.7217	72.17%
Skin corrosion	-	0.9282	92.82%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7414	74.14%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7512	75.12%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.5653	56.53%
Acute Oral Toxicity (c)	III	0.5839	58.39%
Estrogen receptor binding	+	0.7852	78.52%
Androgen receptor binding	+	0.7089	70.89%
Thyroid receptor binding	+	0.6344	63.44%
Glucocorticoid receptor binding	+	0.7865	78.65%
Aromatase binding	+	0.6435	64.35%
PPAR gamma	+	0.7538	75.38%
Honey bee toxicity	-	0.6797	67.97%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9792	97.92%

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	98.15%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.49%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	97.26%	97.79%
CHEMBL2581	P07339	Cathepsin D	96.79%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.77%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	96.38%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.78%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.92%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.32%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.75%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.73%	99.23%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	87.23%	81.11%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.87%	93.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.30%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.61%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.13%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.02%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.83%	91.24%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.56%	94.80%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.35%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.78%	95.89%
CHEMBL5028	O14672	ADAM10	81.23%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.26%	94.00%

Plants that contains it

• Euphorbia myrsinites

Cross-Links

• PubChem: 163016746
• LOTUS: LTS0153263
• wikiData: Q105207804