Micropeptin 996

Details

• Internal ID: 9c13440b-3b52-4033-923d-f5ccc3506e61
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (2S)-2-(butanoylamino)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-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]pentanediamide
• InChI: InChI=1S/C52H68N8O12/c1-6-13-42(63)54-36(24-26-41(53)62)47(66)58-45-31(4)72-52(71)44(30(2)3)57-48(67)39(28-33-14-9-7-10-15-33)59(5)51(70)40(29-34-16-11-8-12-17-34)60-43(64)27-25-38(50(60)69)56-46(65)37(55-49(45)68)23-20-32-18-21-35(61)22-19-32/h7-12,14-19,21-22,30-31,36-40,43-45,61,64H,6,13,20,23-29H2,1-5H3,(H2,53,62)(H,54,63)(H,55,68)(H,56,65)(H,57,67)(H,58,66)/t31-,36+,37+,38+,39+,40+,43-,44+,45+/m1/s1
• InChI Key: FVNMXCKUDZBKTO-NUOSYCILSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₆₈N₈O₁₂
• Molecular Weight: 997.10 g/mol
• Exact Mass: 996.49566963 g/mol
• Topological Polar Surface Area (TPSA): 296.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 1.04
• H-Bond Acceptor: 12
• H-Bond Donor: 8
• Rotatable Bonds: 16

Synonyms

• DTXSID301333998

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5768	57.68%
Caco-2	-	0.8731	87.31%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Lysosomes	0.3682	36.82%
OATP2B1 inhibitior	-	0.7130	71.30%
OATP1B1 inhibitior	+	0.8171	81.71%
OATP1B3 inhibitior	+	0.9184	91.84%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8890	88.90%
BSEP inhibitior	+	0.8883	88.83%
P-glycoprotein inhibitior	+	0.7531	75.31%
P-glycoprotein substrate	+	0.9035	90.35%
CYP3A4 substrate	+	0.7297	72.97%
CYP2C9 substrate	-	0.7984	79.84%
CYP2D6 substrate	-	0.8442	84.42%
CYP3A4 inhibition	-	0.6041	60.41%
CYP2C9 inhibition	-	0.8792	87.92%
CYP2C19 inhibition	-	0.8318	83.18%
CYP2D6 inhibition	-	0.8689	86.89%
CYP1A2 inhibition	-	0.9054	90.54%
CYP2C8 inhibition	+	0.7475	74.75%
CYP inhibitory promiscuity	-	0.9698	96.98%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6138	61.38%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9053	90.53%
Skin irritation	-	0.7925	79.25%
Skin corrosion	-	0.9236	92.36%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3777	37.77%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.8875	88.75%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.8817	88.17%
Acute Oral Toxicity (c)	III	0.6396	63.96%
Estrogen receptor binding	+	0.8236	82.36%
Androgen receptor binding	+	0.7311	73.11%
Thyroid receptor binding	+	0.6071	60.71%
Glucocorticoid receptor binding	+	0.5933	59.33%
Aromatase binding	+	0.6079	60.79%
PPAR gamma	+	0.7862	78.62%
Honey bee toxicity	-	0.7175	71.75%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8865	88.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.91%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.37%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.70%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.64%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	96.64%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.83%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.63%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.87%	90.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.60%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.84%	97.09%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	91.78%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.69%	97.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.44%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.89%	97.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.72%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.84%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	88.53%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.46%	99.23%
CHEMBL1949	P62937	Cyclophilin A	88.00%	98.57%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.22%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.14%	90.71%
CHEMBL4072	P07858	Cathepsin B	85.53%	93.67%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.19%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.83%	86.33%
CHEMBL3837	P07711	Cathepsin L	84.62%	96.61%
CHEMBL236	P41143	Delta opioid receptor	84.39%	99.35%
CHEMBL340	P08684	Cytochrome P450 3A4	83.86%	91.19%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.62%	89.50%
CHEMBL255	P29275	Adenosine A2b receptor	82.39%	98.59%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.35%	97.23%
CHEMBL2535	P11166	Glucose transporter	82.24%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.16%	96.47%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.14%	97.33%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.83%	95.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.83%	92.08%
CHEMBL226	P30542	Adenosine A1 receptor	80.79%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591234
• LOTUS: LTS0260003
• wikiData: Q104203174