(3R)-N-[(3R,6R,9R,12S,15R,18S,19R)-6-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide

Details

• Internal ID: 904ea891-3052-4bbe-8541-36a4fd606f27
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3R)-N-[(3R,6R,9R,12S,15R,18S,19R)-6-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
• InChI: InChI=1S/C42H76N10O11/c1-23(2)32-37(58)50-33(24(3)4)38(59)52-34(26(6)53)39(60)48-29(19-20-30(43)55)36(57)47-25(5)41(62)63-27(7)35(40(61)51-32)49-31(56)22-28(54)18-16-14-12-10-8-9-11-13-15-17-21-46-42(44)45/h23-29,32-35,53-54H,8-22H2,1-7H3,(H2,43,55)(H,47,57)(H,48,60)(H,49,56)(H,50,58)(H,51,61)(H,52,59)(H4,44,45,46)/t25-,26-,27-,28-,29-,32-,33+,34-,35+/m1/s1
• InChI Key: WDNFMLNXGKOBJN-NZTMDNHCSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₆N₁₀O₁₁
• Molecular Weight: 897.10 g/mol
• Exact Mass: 896.56950328 g/mol
• Topological Polar Surface Area (TPSA): 349.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): -0.87
• H-Bond Acceptor: 12
• H-Bond Donor: 11
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7352	73.52%
Caco-2	-	0.8599	85.99%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6542	65.42%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8258	82.58%
OATP1B3 inhibitior	+	0.9315	93.15%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9287	92.87%
P-glycoprotein inhibitior	+	0.7322	73.22%
P-glycoprotein substrate	+	0.8366	83.66%
CYP3A4 substrate	+	0.6683	66.83%
CYP2C9 substrate	-	0.6189	61.89%
CYP2D6 substrate	-	0.8393	83.93%
CYP3A4 inhibition	-	0.9372	93.72%
CYP2C9 inhibition	-	0.9266	92.66%
CYP2C19 inhibition	-	0.9140	91.40%
CYP2D6 inhibition	-	0.9259	92.59%
CYP1A2 inhibition	-	0.9137	91.37%
CYP2C8 inhibition	+	0.4595	45.95%
CYP inhibitory promiscuity	-	0.9964	99.64%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6087	60.87%
Eye corrosion	-	0.9845	98.45%
Eye irritation	-	0.9008	90.08%
Skin irritation	-	0.7701	77.01%
Skin corrosion	-	0.9269	92.69%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4464	44.64%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.6427	64.27%
skin sensitisation	-	0.8388	83.88%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.5713	57.13%
Acute Oral Toxicity (c)	III	0.6050	60.50%
Estrogen receptor binding	+	0.8048	80.48%
Androgen receptor binding	+	0.6097	60.97%
Thyroid receptor binding	+	0.5219	52.19%
Glucocorticoid receptor binding	+	0.5991	59.91%
Aromatase binding	+	0.7027	70.27%
PPAR gamma	+	0.7133	71.33%
Honey bee toxicity	-	0.7770	77.70%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5224	52.24%
Fish aquatic toxicity	-	0.7707	77.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.56%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.78%	96.47%
CHEMBL2581	P07339	Cathepsin D	95.21%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.63%	99.17%
CHEMBL2094135	Q96BI3	Gamma-secretase	92.44%	98.05%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.51%	90.71%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	88.88%	96.11%
CHEMBL1949	P62937	Cyclophilin A	87.49%	98.57%
CHEMBL1937	Q92769	Histone deacetylase 2	87.46%	94.75%
CHEMBL3837	P07711	Cathepsin L	87.39%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.64%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.63%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.42%	89.34%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.41%	90.08%
CHEMBL255	P29275	Adenosine A2b receptor	84.07%	98.59%
CHEMBL4588	P22894	Matrix metalloproteinase 8	83.95%	94.66%
CHEMBL3401	O75469	Pregnane X receptor	83.92%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.88%	99.23%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.63%	97.29%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.73%	96.90%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.87%	97.25%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.80%	83.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.69%	95.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.49%	92.88%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.36%	85.14%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.32%	89.50%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.30%	95.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.15%	86.92%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.04%	95.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.22%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162994843
• LOTUS: LTS0160129
• wikiData: Q105302550