Ser-D-Ala-Asp-Asn-Asn-Ser-D-allo-Thr

Details

• Internal ID: b79583d1-afec-4756-a3e2-08ab45114327
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 2-[(18R)-9,12-bis(2-amino-2-oxoethyl)-3-[(1R)-1-hydroxyethyl]-6,21-bis(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-18-methyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-15-yl]acetic acid
• InChI: InChI=1S/C42H71N9O17/c1-5-6-7-8-9-10-11-12-13-14-15-42(4,67)29-19-32(57)46-27(20-52)39(64)45-22(2)35(60)47-26(18-33(58)59)38(63)49-24(16-30(43)55)36(61)48-25(17-31(44)56)37(62)50-28(21-53)40(65)51-34(23(3)54)41(66)68-29/h22-29,34,52-54,67H,5-21H2,1-4H3,(H2,43,55)(H2,44,56)(H,45,64)(H,46,57)(H,47,60)(H,48,61)(H,49,63)(H,50,62)(H,51,65)(H,58,59)/t22-,23-,24?,25?,26?,27?,28?,29?,34?,42?/m1/s1
• InChI Key: INJLZOSCEJMAGG-PUYDBOFBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₁N₉O₁₇
• Molecular Weight: 974.10 g/mol
• Exact Mass: 973.49679183 g/mol
• Topological Polar Surface Area (TPSA): 434.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -4.63
• H-Bond Acceptor: 16
• H-Bond Donor: 14
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5887	58.87%
Caco-2	-	0.8588	85.88%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4242	42.42%
OATP2B1 inhibitior	-	0.8613	86.13%
OATP1B1 inhibitior	+	0.8420	84.20%
OATP1B3 inhibitior	+	0.9151	91.51%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7355	73.55%
P-glycoprotein inhibitior	+	0.7406	74.06%
P-glycoprotein substrate	+	0.8416	84.16%
CYP3A4 substrate	+	0.6356	63.56%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8708	87.08%
CYP3A4 inhibition	-	0.8057	80.57%
CYP2C9 inhibition	-	0.9313	93.13%
CYP2C19 inhibition	-	0.9136	91.36%
CYP2D6 inhibition	-	0.9234	92.34%
CYP1A2 inhibition	-	0.9091	90.91%
CYP2C8 inhibition	+	0.4432	44.32%
CYP inhibitory promiscuity	-	0.9882	98.82%
UGT catelyzed	+	0.7159	71.59%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5833	58.33%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.8980	89.80%
Skin irritation	-	0.7722	77.22%
Skin corrosion	-	0.9336	93.36%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4703	47.03%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8543	85.43%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6193	61.93%
Acute Oral Toxicity (c)	III	0.6647	66.47%
Estrogen receptor binding	+	0.7860	78.60%
Androgen receptor binding	+	0.6473	64.73%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5696	56.96%
Aromatase binding	+	0.6525	65.25%
PPAR gamma	+	0.7068	70.68%
Honey bee toxicity	-	0.9027	90.27%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5173	51.73%
Fish aquatic toxicity	-	0.6566	65.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.33%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.97%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	97.46%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.26%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.60%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.52%	97.09%
CHEMBL299	P17252	Protein kinase C alpha	95.67%	98.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.42%	96.47%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.28%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.50%	99.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.77%	90.08%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	89.96%	94.55%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.30%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.15%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.99%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.47%	94.45%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.15%	95.00%
CHEMBL3401	O75469	Pregnane X receptor	87.92%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.43%	100.00%
CHEMBL3384	Q16512	Protein kinase N1	86.18%	80.71%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	85.23%	92.32%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.18%	97.64%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	84.38%	96.11%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.23%	92.88%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.76%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.72%	98.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.27%	93.00%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	83.15%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.61%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.59%	99.23%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.37%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.22%	86.33%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.07%	96.37%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.66%	94.66%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.60%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 492637
• LOTUS: LTS0059264
• wikiData: Q105116235