Micropeptin HA983

Details

• Internal ID: ed45b8bd-5eb0-4cc1-8871-ef7c09fc7fdd
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-2-benzyl-8-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
• SMILES (Canonical): CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)N1)CC3=CC(=C(C=C3)O)Cl)C)CC4=CC=CC=C4)O)CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C)C
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC(=C(C=C3)O)Cl)C)CC4=CC=CC=C4)O)CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)C)C
• InChI: InChI=1S/C46H62ClN9O13/c1-6-23(2)38-46(68)69-24(3)39(54-41(63)29(50-25(4)57)13-17-35(48)59)43(65)51-30(14-18-36(49)60)40(62)52-31-15-19-37(61)56(44(31)66)33(21-26-10-8-7-9-11-26)45(67)55(5)32(42(64)53-38)22-27-12-16-34(58)28(47)20-27/h7-12,16,20,23-24,29-33,37-39,58,61H,6,13-15,17-19,21-22H2,1-5H3,(H2,48,59)(H2,49,60)(H,50,57)(H,51,65)(H,52,62)(H,53,64)(H,54,63)/t23-,24+,29-,30-,31-,32-,33-,37+,38-,39-/m0/s1
• InChI Key: CTRNIFCHKNRZTD-JTVKUUGFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₆₂ClN₉O₁₃
• Molecular Weight: 984.50 g/mol
• Exact Mass: 983.4155608 g/mol
• Topological Polar Surface Area (TPSA): 339.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): -1.07
• H-Bond Acceptor: 13
• H-Bond Donor: 9
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6730	67.30%
Caco-2	-	0.8702	87.02%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.4695	46.95%
OATP2B1 inhibitior	-	0.7167	71.67%
OATP1B1 inhibitior	+	0.8223	82.23%
OATP1B3 inhibitior	+	0.9230	92.30%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7890	78.90%
BSEP inhibitior	+	0.9356	93.56%
P-glycoprotein inhibitior	+	0.7509	75.09%
P-glycoprotein substrate	+	0.8721	87.21%
CYP3A4 substrate	+	0.7404	74.04%
CYP2C9 substrate	-	0.7985	79.85%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.7054	70.54%
CYP2C9 inhibition	-	0.8528	85.28%
CYP2C19 inhibition	-	0.8049	80.49%
CYP2D6 inhibition	-	0.8276	82.76%
CYP1A2 inhibition	-	0.8619	86.19%
CYP2C8 inhibition	+	0.7200	72.00%
CYP inhibitory promiscuity	-	0.9275	92.75%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.5182	51.82%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.9042	90.42%
Skin irritation	-	0.7822	78.22%
Skin corrosion	-	0.9280	92.80%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3674	36.74%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8661	86.61%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.5970	59.70%
Acute Oral Toxicity (c)	III	0.5980	59.80%
Estrogen receptor binding	+	0.8255	82.55%
Androgen receptor binding	+	0.7360	73.60%
Thyroid receptor binding	+	0.5953	59.53%
Glucocorticoid receptor binding	-	0.5097	50.97%
Aromatase binding	+	0.6449	64.49%
PPAR gamma	+	0.7854	78.54%
Honey bee toxicity	-	0.7036	70.36%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9457	94.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.78%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.79%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	98.44%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.36%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.41%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.27%	95.56%
CHEMBL3837	P07711	Cathepsin L	93.21%	96.61%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.57%	97.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.33%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.67%	97.14%
CHEMBL2413	P32246	C-C chemokine receptor type 1	90.11%	89.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.02%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	89.32%	83.82%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.09%	93.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.85%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.82%	95.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.74%	96.47%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.15%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.58%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.26%	93.00%
CHEMBL2327	P21452	Neurokinin 2 receptor	86.02%	98.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.67%	90.08%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.60%	93.03%
CHEMBL340	P08684	Cytochrome P450 3A4	84.98%	91.19%
CHEMBL259	P32245	Melanocortin receptor 4	83.49%	95.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.73%	89.00%
CHEMBL333	P08253	Matrix metalloproteinase-2	82.27%	96.31%
CHEMBL4072	P07858	Cathepsin B	81.60%	93.67%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.50%	98.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.30%	90.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.52%	100.00%
CHEMBL1949	P62937	Cyclophilin A	80.39%	98.57%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53359190
• LOTUS: LTS0155733
• wikiData: Q75063449