Micropeptin KB1046

Details

• Internal ID: 198a4594-c948-4f20-97ad-df557aaaf43d
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (2R)-N-[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide
• InChI: InChI=1S/C53H74N8O14/c1-7-29(4)43-53(74)75-30(5)44(59-46(67)36(21-23-41(54)65)55-49(70)40(64)27-33-15-19-35(63)20-16-33)50(71)57-38(25-32-13-17-34(62)18-14-32)47(68)56-37-22-24-42(66)61(51(37)72)45(28(2)3)52(73)60(6)39(48(69)58-43)26-31-11-9-8-10-12-31/h8-13,15-17,19-20,28-30,32,34,36-40,42-45,62-64,66H,7,14,18,21-27H2,1-6H3,(H2,54,65)(H,55,70)(H,56,68)(H,57,71)(H,58,69)(H,59,67)/t29-,30-,32?,34?,36+,37-,38-,39-,40?,42+,43-,44-,45-/m0/s1
• InChI Key: BWJMWVYLIXGGQH-AIALULLUSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₇₄N₈O₁₄
• Molecular Weight: 1047.20 g/mol
• Exact Mass: 1046.53244906 g/mol
• Topological Polar Surface Area (TPSA): 336.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): -0.27
• H-Bond Acceptor: 14
• H-Bond Donor: 10
• Rotatable Bonds: 16

Synonyms

• DTXSID401046794

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5319	53.19%
Caco-2	-	0.8686	86.86%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Nucleus	0.3747	37.47%
OATP2B1 inhibitior	-	0.7201	72.01%
OATP1B1 inhibitior	+	0.8026	80.26%
OATP1B3 inhibitior	+	0.9242	92.42%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9140	91.40%
BSEP inhibitior	+	0.8414	84.14%
P-glycoprotein inhibitior	+	0.7430	74.30%
P-glycoprotein substrate	+	0.8824	88.24%
CYP3A4 substrate	+	0.7437	74.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8428	84.28%
CYP3A4 inhibition	-	0.5399	53.99%
CYP2C9 inhibition	-	0.9043	90.43%
CYP2C19 inhibition	-	0.8617	86.17%
CYP2D6 inhibition	-	0.8727	87.27%
CYP1A2 inhibition	-	0.9041	90.41%
CYP2C8 inhibition	+	0.7942	79.42%
CYP inhibitory promiscuity	-	0.9799	97.99%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5705	57.05%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9010	90.10%
Skin irritation	-	0.7753	77.53%
Skin corrosion	-	0.9232	92.32%
Ames mutagenesis	-	0.5682	56.82%
Human Ether-a-go-go-Related Gene inhibition	+	0.6433	64.33%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	-	0.5959	59.59%
skin sensitisation	-	0.8790	87.90%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.8467	84.67%
Acute Oral Toxicity (c)	III	0.6760	67.60%
Estrogen receptor binding	+	0.7816	78.16%
Androgen receptor binding	+	0.7096	70.96%
Thyroid receptor binding	+	0.6189	61.89%
Glucocorticoid receptor binding	+	0.6632	66.32%
Aromatase binding	+	0.6150	61.50%
PPAR gamma	+	0.8155	81.55%
Honey bee toxicity	-	0.6543	65.43%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9353	93.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.93%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.52%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	97.50%	90.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.36%	97.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.25%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	95.99%	93.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.55%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.34%	99.17%
CHEMBL3837	P07711	Cathepsin L	93.29%	96.61%
CHEMBL4040	P28482	MAP kinase ERK2	93.08%	83.82%
CHEMBL4072	P07858	Cathepsin B	92.94%	93.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.77%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.48%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.01%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.88%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.82%	97.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.59%	93.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.38%	90.08%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.19%	98.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.17%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.99%	99.23%
CHEMBL333	P08253	Matrix metalloproteinase-2	87.55%	96.31%
CHEMBL4588	P22894	Matrix metalloproteinase 8	86.25%	94.66%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.64%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.57%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.17%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.17%	95.50%
CHEMBL2514	O95665	Neurotensin receptor 2	84.67%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.58%	96.38%
CHEMBL236	P41143	Delta opioid receptor	84.08%	99.35%
CHEMBL340	P08684	Cytochrome P450 3A4	83.76%	91.19%
CHEMBL1949	P62937	Cyclophilin A	83.42%	98.57%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	83.11%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.52%	89.50%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	81.57%	95.48%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.96%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683760
• LOTUS: LTS0190071
• wikiData: Q104947276