IC 101

Details

• Internal ID: 99b139b7-05e6-43cc-8004-70ce5e53fa96
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: N-(7,21-dihydroxy-6,20-dimethyl-2,5,8,15,19,22-hexaoxo-17-propan-2-yl-18-oxa-1,4,7,13,14,21,27-heptazatricyclo[21.4.0.09,14]heptacosan-16-yl)-2-[6-ethyl-2-hydroxy-5-(3-methylbutyl)oxan-2-yl]-2-hydroxypropanamide
• InChI: InChI=1S/C39H66N8O13/c1-9-28-25(15-14-21(2)3)16-17-39(56,60-28)38(8,55)37(54)43-30-31(22(4)5)59-36(53)24(7)47(58)33(50)26-12-10-18-41-44(26)29(48)20-40-32(49)23(6)46(57)34(51)27-13-11-19-42-45(27)35(30)52/h21-28,30-31,41-42,55-58H,9-20H2,1-8H3,(H,40,49)(H,43,54)
• InChI Key: YDIQSISNBHYDIP-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₆N₈O₁₃
• Molecular Weight: 855.00 g/mol
• Exact Mass: 854.47493419 g/mol
• Topological Polar Surface Area (TPSA): 280.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): -0.55
• H-Bond Acceptor: 15
• H-Bond Donor: 8
• Rotatable Bonds: 8

Synonyms

• RefChem:923258
• IC 101
• IC-101
• 154272-92-1
• N-(7,21-Dihydroxy-6,20-dimethyl-2,5,8,15,19,22-hexaoxo-17-propan-2-yl-18-oxa-1,4,7,13,14,21,27-heptazatricyclo[21.4.0.09,14]heptacosan-16-yl)-2-[6-ethyl-2-hydroxy-5-(3-methylbutyl)oxan-2-yl]-2-hydroxypropanamide
• SCHEMBL29494521
• CHEBI:198243

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6682	66.82%
Caco-2	-	0.8538	85.38%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4192	41.92%
OATP2B1 inhibitior	-	0.8608	86.08%
OATP1B1 inhibitior	+	0.8549	85.49%
OATP1B3 inhibitior	+	0.9262	92.62%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8095	80.95%
P-glycoprotein inhibitior	+	0.7433	74.33%
P-glycoprotein substrate	+	0.8437	84.37%
CYP3A4 substrate	+	0.7293	72.93%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8618	86.18%
CYP3A4 inhibition	-	0.6663	66.63%
CYP2C9 inhibition	-	0.7664	76.64%
CYP2C19 inhibition	-	0.7346	73.46%
CYP2D6 inhibition	-	0.8728	87.28%
CYP1A2 inhibition	-	0.8642	86.42%
CYP2C8 inhibition	+	0.6522	65.22%
CYP inhibitory promiscuity	-	0.9634	96.34%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5014	50.14%
Eye corrosion	-	0.9806	98.06%
Eye irritation	-	0.9040	90.40%
Skin irritation	-	0.7596	75.96%
Skin corrosion	-	0.9191	91.91%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.6480	64.80%
skin sensitisation	-	0.8344	83.44%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6772	67.72%
Acute Oral Toxicity (c)	III	0.6093	60.93%
Estrogen receptor binding	+	0.8091	80.91%
Androgen receptor binding	+	0.7554	75.54%
Thyroid receptor binding	+	0.5769	57.69%
Glucocorticoid receptor binding	+	0.7063	70.63%
Aromatase binding	+	0.6151	61.51%
PPAR gamma	+	0.7682	76.82%
Honey bee toxicity	-	0.6892	68.92%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8423	84.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.62%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	99.08%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.91%	96.09%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	97.73%	91.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.85%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.15%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.50%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.04%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.96%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.36%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.06%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.67%	97.14%
CHEMBL255	P29275	Adenosine A2b receptor	89.93%	98.59%
CHEMBL2094135	Q96BI3	Gamma-secretase	89.89%	98.05%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	89.42%	95.71%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.14%	92.88%
CHEMBL1902	P62942	FK506-binding protein 1A	89.10%	97.05%
CHEMBL333	P08253	Matrix metalloproteinase-2	88.07%	96.31%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.28%	98.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.19%	90.08%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.17%	90.93%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.14%	96.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.91%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.34%	93.56%
CHEMBL332	P03956	Matrix metalloproteinase-1	85.98%	94.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.50%	96.90%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.01%	93.04%
CHEMBL226	P30542	Adenosine A1 receptor	84.77%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.68%	95.50%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.79%	95.58%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.69%	96.47%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.37%	89.50%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	82.97%	97.86%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.46%	96.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.31%	94.33%
CHEMBL4072	P07858	Cathepsin B	81.46%	93.67%
CHEMBL321	P14780	Matrix metalloproteinase 9	81.22%	92.12%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.67%	92.62%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	80.23%	90.71%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.03%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10010812
• LOTUS: LTS0137293
• wikiData: Q75058975