N-[15-(3-amino-3-oxopropyl)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-hydroxy-3-(4-hydroxyphenyl)propanamide

Details

• Internal ID: 4d6c074d-794d-45ab-9325-4075cac70ec4
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: N-[15-(3-amino-3-oxopropyl)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-hydroxy-3-(4-hydroxyphenyl)propanamide
• InChI: InChI=1S/C45H63N7O13/c1-7-24(4)37-45(64)65-25(5)38(50-41(60)34(55)22-27-10-14-29(54)15-11-27)42(61)47-30(16-18-35(46)56)39(58)48-31-17-19-36(57)52(43(31)62)33(20-23(2)3)44(63)51(6)32(40(59)49-37)21-26-8-12-28(53)13-9-26/h8-15,23-25,30-34,36-38,53-55,57H,7,16-22H2,1-6H3,(H2,46,56)(H,47,61)(H,48,58)(H,49,59)(H,50,60)
• InChI Key: GONSYIOELLNJMK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₆₃N₇O₁₃
• Molecular Weight: 910.00 g/mol
• Exact Mass: 909.44838509 g/mol
• Topological Polar Surface Area (TPSA): 307.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): -0.38
• H-Bond Acceptor: 13
• H-Bond Donor: 9
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7036	70.36%
Caco-2	-	0.8750	87.50%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.3336	33.36%
OATP2B1 inhibitior	-	0.7182	71.82%
OATP1B1 inhibitior	+	0.8112	81.12%
OATP1B3 inhibitior	+	0.9170	91.70%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8890	88.90%
BSEP inhibitior	+	0.8522	85.22%
P-glycoprotein inhibitior	+	0.7411	74.11%
P-glycoprotein substrate	+	0.8857	88.57%
CYP3A4 substrate	+	0.7218	72.18%
CYP2C9 substrate	-	0.8020	80.20%
CYP2D6 substrate	-	0.8324	83.24%
CYP3A4 inhibition	-	0.6893	68.93%
CYP2C9 inhibition	-	0.8806	88.06%
CYP2C19 inhibition	-	0.8475	84.75%
CYP2D6 inhibition	-	0.8828	88.28%
CYP1A2 inhibition	-	0.9137	91.37%
CYP2C8 inhibition	+	0.7066	70.66%
CYP inhibitory promiscuity	-	0.9751	97.51%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6051	60.51%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.9064	90.64%
Skin irritation	-	0.7859	78.59%
Skin corrosion	-	0.9236	92.36%
Ames mutagenesis	-	0.5554	55.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3707	37.07%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.5052	50.52%
skin sensitisation	-	0.8853	88.53%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.8054	80.54%
Acute Oral Toxicity (c)	III	0.6517	65.17%
Estrogen receptor binding	+	0.8242	82.42%
Androgen receptor binding	+	0.7370	73.70%
Thyroid receptor binding	+	0.5868	58.68%
Glucocorticoid receptor binding	+	0.6258	62.58%
Aromatase binding	+	0.5928	59.28%
PPAR gamma	+	0.7814	78.14%
Honey bee toxicity	-	0.7164	71.64%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8582	85.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.79%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.95%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.03%	97.25%
CHEMBL3837	P07711	Cathepsin L	95.70%	96.61%
CHEMBL2000	P03952	Plasma kallikrein	94.18%	93.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.83%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.68%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.49%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.30%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.92%	99.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.34%	90.08%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.02%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.00%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.95%	95.56%
CHEMBL1949	P62937	Cyclophilin A	89.66%	98.57%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.52%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.02%	90.71%
CHEMBL255	P29275	Adenosine A2b receptor	87.01%	98.59%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.69%	93.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.56%	98.05%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	85.30%	85.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.19%	89.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.02%	93.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.52%	97.64%
CHEMBL4072	P07858	Cathepsin B	83.27%	93.67%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.07%	95.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.72%	96.38%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.68%	100.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.66%	90.93%
CHEMBL2514	O95665	Neurotensin receptor 2	82.60%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.45%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	82.05%	90.17%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.51%	92.32%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.49%	98.46%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.41%	96.47%
CHEMBL4040	P28482	MAP kinase ERK2	81.13%	83.82%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.68%	83.10%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.63%	100.00%
CHEMBL236	P41143	Delta opioid receptor	80.11%	99.35%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85099040
• LOTUS: LTS0149386
• wikiData: Q104167340