Micropeptin LH1021

Details

• Internal ID: 036d0e60-d743-4203-90e0-4d90f5a6d9d5
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: N-[2-[[(2S,3R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide
• InChI: InChI=1S/C50H71N9O14/c1-7-8-10-15-38(63)52-26-39(64)55-42(28(4)60)46(68)57-43-29(5)73-50(72)41(27(2)3)56-45(67)35(24-31-16-18-32(61)19-17-31)58(6)49(71)36(25-30-13-11-9-12-14-30)59-40(65)23-21-34(48(59)70)54-44(66)33(53-47(43)69)20-22-37(51)62/h9,11-14,16-19,27-29,33-36,40-43,60-61,65H,7-8,10,15,20-26H2,1-6H3,(H2,51,62)(H,52,63)(H,53,69)(H,54,66)(H,55,64)(H,56,67)(H,57,68)/t28-,29-,33+,34+,35+,36+,40-,41+,42+,43+/m1/s1
• InChI Key: OXGRZUBFKHYZLM-BLEAEYKXSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₇₁N₉O₁₄
• Molecular Weight: 1022.10 g/mol
• Exact Mass: 1021.51204797 g/mol
• Topological Polar Surface Area (TPSA): 345.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): -1.32
• H-Bond Acceptor: 14
• H-Bond Donor: 10
• Rotatable Bonds: 18

Synonyms

• DTXSID301047387

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7842	78.42%
Caco-2	-	0.8690	86.90%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Lysosomes	0.4693	46.93%
OATP2B1 inhibitior	-	0.7175	71.75%
OATP1B1 inhibitior	+	0.8071	80.71%
OATP1B3 inhibitior	+	0.9135	91.35%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9083	90.83%
P-glycoprotein inhibitior	+	0.7438	74.38%
P-glycoprotein substrate	+	0.8896	88.96%
CYP3A4 substrate	+	0.7318	73.18%
CYP2C9 substrate	-	0.8020	80.20%
CYP2D6 substrate	-	0.8324	83.24%
CYP3A4 inhibition	-	0.8004	80.04%
CYP2C9 inhibition	-	0.8907	89.07%
CYP2C19 inhibition	-	0.8619	86.19%
CYP2D6 inhibition	-	0.8633	86.33%
CYP1A2 inhibition	-	0.9362	93.62%
CYP2C8 inhibition	+	0.7629	76.29%
CYP inhibitory promiscuity	-	0.9847	98.47%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6334	63.34%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9014	90.14%
Skin irritation	-	0.7895	78.95%
Skin corrosion	-	0.9303	93.03%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6412	64.12%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	-	0.5323	53.23%
skin sensitisation	-	0.8850	88.50%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7838	78.38%
Acute Oral Toxicity (c)	III	0.6147	61.47%
Estrogen receptor binding	+	0.8207	82.07%
Androgen receptor binding	+	0.7089	70.89%
Thyroid receptor binding	+	0.5747	57.47%
Glucocorticoid receptor binding	+	0.5625	56.25%
Aromatase binding	+	0.5997	59.97%
PPAR gamma	+	0.8035	80.35%
Honey bee toxicity	-	0.7193	71.93%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.8872	88.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.97%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.77%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.05%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.39%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.75%	90.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.97%	90.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.66%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.47%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.75%	94.45%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.50%	97.64%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.29%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.14%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.82%	93.56%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.45%	82.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.70%	97.09%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	90.34%	95.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.99%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.19%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.42%	97.14%
CHEMBL1949	P62937	Cyclophilin A	87.30%	98.57%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.27%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.23%	96.47%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.01%	97.29%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.51%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.47%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.34%	95.50%
CHEMBL4588	P22894	Matrix metalloproteinase 8	84.24%	94.66%
CHEMBL4040	P28482	MAP kinase ERK2	83.16%	83.82%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	83.07%	88.42%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.58%	90.71%
CHEMBL2514	O95665	Neurotensin receptor 2	82.34%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.72%	93.03%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.87%	89.67%
CHEMBL3891	P07384	Calpain 1	80.25%	93.04%
CHEMBL236	P41143	Delta opioid receptor	80.25%	99.35%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73054069
• LOTUS: LTS0063172
• wikiData: Q77563817