CID 139585226

Details

• Internal ID: d563028d-5c79-42be-8488-a32ef857fc95
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (1S,7S,10S,17S,20S,26S,29S,35S,38R,41S,44S,47S)-35-benzyl-10-[(2S)-butan-2-yl]-32-(methoxymethyl)-9,14,20,28,31,34,37,38,41,43-decamethyl-47-(2-methylpropyl)-13-pent-4-ynyl-17,29,44-tri(propan-2-yl)-16-oxa-3,9,12,19,22,28,31,34,37,40,43,46,49-tridecazatetracyclo[47.3.0.03,7.022,26]dopentacontane-2,8,11,15,18,21,27,30,33,36,39,42,45,48-tetradecone
• InChI: InChI=1S/C79H125N13O16/c1-23-25-27-35-55-50(12)79(106)108-65(48(9)10)69(96)81-52(14)71(98)90-39-30-36-57(90)73(100)88(20)63(47(7)8)78(105)86(18)61(44-107-22)76(103)85(17)60(43-54-33-28-26-29-34-54)75(102)84(16)53(15)66(93)80-51(13)70(97)87(19)62(46(5)6)67(94)83-56(42-45(3)4)72(99)91-40-32-38-59(91)77(104)92-41-31-37-58(92)74(101)89(21)64(49(11)24-2)68(95)82-55/h1,26,28-29,33-34,45-53,55-65H,24-25,27,30-32,35-44H2,2-22H3,(H,80,93)(H,81,96)(H,82,95)(H,83,94)/t49-,50?,51-,52-,53+,55?,56-,57-,58-,59-,60-,61?,62-,63-,64-,65-/m0/s1
• InChI Key: AJYHEKJFCQXDSB-PDLWVTQISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇₉H₁₂₅N₁₃O₁₆
• Molecular Weight: 1512.90 g/mol
• Exact Mass: 1511.93672495 g/mol
• Topological Polar Surface Area (TPSA): 335.00 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 3.23
• H-Bond Acceptor: 16
• H-Bond Donor: 4
• Rotatable Bonds: 14

Synonyms

• DTXSID301046410

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8446	84.46%
Caco-2	-	0.8597	85.97%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Lysosomes	0.7079	70.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8034	80.34%
OATP1B3 inhibitior	+	0.9173	91.73%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9691	96.91%
P-glycoprotein inhibitior	+	0.7426	74.26%
P-glycoprotein substrate	+	0.8589	85.89%
CYP3A4 substrate	+	0.7426	74.26%
CYP2C9 substrate	-	0.5839	58.39%
CYP2D6 substrate	-	0.8281	82.81%
CYP3A4 inhibition	+	0.5733	57.33%
CYP2C9 inhibition	-	0.8066	80.66%
CYP2C19 inhibition	-	0.8593	85.93%
CYP2D6 inhibition	-	0.8478	84.78%
CYP1A2 inhibition	-	0.8999	89.99%
CYP2C8 inhibition	+	0.7966	79.66%
CYP inhibitory promiscuity	-	0.9153	91.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5974	59.74%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.8959	89.59%
Skin irritation	-	0.7919	79.19%
Skin corrosion	-	0.9312	93.12%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7156	71.56%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.5927	59.27%
skin sensitisation	-	0.8921	89.21%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.7949	79.49%
Acute Oral Toxicity (c)	III	0.6646	66.46%
Estrogen receptor binding	+	0.6746	67.46%
Androgen receptor binding	+	0.7720	77.20%
Thyroid receptor binding	+	0.6755	67.55%
Glucocorticoid receptor binding	+	0.7762	77.62%
Aromatase binding	+	0.7107	71.07%
PPAR gamma	+	0.7779	77.79%
Honey bee toxicity	-	0.6931	69.31%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9272	92.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.84%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.23%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.46%	97.25%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	97.61%	82.38%
CHEMBL1902	P62942	FK506-binding protein 1A	96.16%	97.05%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.09%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.68%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.54%	95.56%
CHEMBL5203	P33316	dUTP pyrophosphatase	93.61%	99.18%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.46%	90.08%
CHEMBL1949	P62937	Cyclophilin A	93.01%	98.57%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.57%	97.64%
CHEMBL221	P23219	Cyclooxygenase-1	92.48%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.44%	95.89%
CHEMBL228	P31645	Serotonin transporter	92.07%	95.51%
CHEMBL333	P08253	Matrix metalloproteinase-2	90.63%	96.31%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.67%	97.14%
CHEMBL4072	P07858	Cathepsin B	87.95%	93.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.88%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.36%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.02%	93.00%
CHEMBL3524	P56524	Histone deacetylase 4	86.43%	92.97%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	86.12%	95.34%
CHEMBL3837	P07711	Cathepsin L	85.47%	96.61%
CHEMBL1978	P11511	Cytochrome P450 19A1	85.18%	91.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.07%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.00%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.92%	91.11%
CHEMBL4616	Q92847	Ghrelin receptor	82.60%	92.00%
CHEMBL2535	P11166	Glucose transporter	81.63%	98.75%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	81.39%	92.67%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.16%	96.47%
CHEMBL4208	P20618	Proteasome component C5	80.87%	90.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.76%	89.67%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.15%	98.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585226
• LOTUS: LTS0163290
• wikiData: Q77386335