dimethyl (1R,3R,6R,14R,17R,19R,22R,30R)-9,25-dimethoxy-4,20-dioxo-5,21-dioxa-13,29,36,42-tetrazaundecacyclo[20.10.6.66,17.01,36.03,30.06,14.07,12.014,19.022,30.023,28.017,42]tetratetraconta-7(12),8,10,23(28),24,26,33,39-octaene-13,29-dicarboxylate

Details

• Internal ID: e89c6c34-6061-4014-baab-4b008abfe2ef
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives > Indolecarboxylic acids
• IUPAC Name: dimethyl (1R,3R,6R,14R,17R,19R,22R,30R)-9,25-dimethoxy-4,20-dioxo-5,21-dioxa-13,29,36,42-tetrazaundecacyclo[20.10.6.66,17.01,36.03,30.06,14.07,12.014,19.022,30.023,28.017,42]tetratetraconta-7(12),8,10,23(28),24,26,33,39-octaene-13,29-dicarboxylate
• InChI: InChI=1S/C44H48N4O10/c1-53-27-7-9-33-29(23-27)43-17-21-45-19-5-11-39(45)13-15-41(43,47(33)37(51)55-3)31(25-39)36(50)58-44-18-22-46-20-6-12-40(46)14-16-42(44,32(26-40)35(49)57-43)48(38(52)56-4)34-10-8-28(54-2)24-30(34)44/h5-12,23-24,31-32H,13-22,25-26H2,1-4H3/t31-,32-,39+,40+,41+,42+,43+,44+/m0/s1
• InChI Key: XSZISVNRYUDRTG-PTFHSXDVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₄₈N₄O₁₀
• Molecular Weight: 792.90 g/mol
• Exact Mass: 792.33704374 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 5.17
• H-Bond Acceptor: 12
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9682	96.82%
Caco-2	-	0.7919	79.19%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5696	56.96%
OATP2B1 inhibitior	-	0.7194	71.94%
OATP1B1 inhibitior	+	0.8759	87.59%
OATP1B3 inhibitior	+	0.9320	93.20%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	1.0000	100.00%
P-glycoprotein inhibitior	+	0.8385	83.85%
P-glycoprotein substrate	+	0.5233	52.33%
CYP3A4 substrate	+	0.6872	68.72%
CYP2C9 substrate	-	0.8042	80.42%
CYP2D6 substrate	+	0.3798	37.98%
CYP3A4 inhibition	+	0.6056	60.56%
CYP2C9 inhibition	-	0.7619	76.19%
CYP2C19 inhibition	-	0.5308	53.08%
CYP2D6 inhibition	-	0.9090	90.90%
CYP1A2 inhibition	-	0.8409	84.09%
CYP2C8 inhibition	-	0.6513	65.13%
CYP inhibitory promiscuity	-	0.6742	67.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.4945	49.45%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9080	90.80%
Skin irritation	-	0.8321	83.21%
Skin corrosion	-	0.9531	95.31%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8680	86.80%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.5335	53.35%
skin sensitisation	-	0.8801	88.01%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.6349	63.49%
Acute Oral Toxicity (c)	III	0.6464	64.64%
Estrogen receptor binding	+	0.8142	81.42%
Androgen receptor binding	+	0.7793	77.93%
Thyroid receptor binding	+	0.6660	66.60%
Glucocorticoid receptor binding	+	0.7978	79.78%
Aromatase binding	+	0.5797	57.97%
PPAR gamma	+	0.7419	74.19%
Honey bee toxicity	-	0.8668	86.68%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9829	98.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.99%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.35%	91.11%
CHEMBL4208	P20618	Proteasome component C5	95.91%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.91%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.85%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.40%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.61%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.49%	96.77%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.12%	92.62%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	86.98%	92.67%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.38%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.68%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	85.59%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.57%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.05%	97.14%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	84.85%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.29%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.29%	89.05%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.37%	95.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.36%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.03%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.70%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.14%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.83%	92.94%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.45%	91.03%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.36%	94.42%

Plants that contains it

• Kopsia tenuis

Cross-Links

• PubChem: 163188575
• LOTUS: LTS0092089
• wikiData: Q105341385