Micropeptin KB970B

Details

• Internal ID: 9e86f3d5-8f9c-4aa6-8d18-a7bfe7c6b12a
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3R)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-methoxy-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]amino]-3-(hexanoylamino)-4-oxobutanoic acid
• SMILES (Canonical): CCCCCC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CCCN=C(N)N)OC)C(C)C)C)CC3=CC=CC=C3)C(C)CC)C
• SMILES (Isomeric): CCCCCC(=O)N[C@H](CC(=O)O)C(=O)N[C@H]1[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CCCN=C(N)N)OC)C(C)C)C)CC3=CC=CC=C3)[C@@H](C)CC)C
• InChI: InChI=1S/C47H74N10O12/c1-9-11-13-20-34(58)51-32(25-36(59)60)41(62)55-38-28(6)69-46(67)37(27(5)10-2)54-42(63)33(24-29-17-14-12-15-18-29)56(7)45(66)39(26(3)4)57-35(68-8)22-21-31(44(57)65)53-40(61)30(52-43(38)64)19-16-23-50-47(48)49/h12,14-15,17-18,26-28,30-33,35,37-39H,9-11,13,16,19-25H2,1-8H3,(H,51,58)(H,52,64)(H,53,61)(H,54,63)(H,55,62)(H,59,60)(H4,48,49,50)/t27-,28-,30-,31-,32+,33-,35+,37-,38-,39-/m0/s1
• InChI Key: SEXRIOQKYUTUPP-ISLSKMCZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₄N₁₀O₁₂
• Molecular Weight: 971.10 g/mol
• Exact Mass: 970.54876783 g/mol
• Topological Polar Surface Area (TPSA): 323.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 0.20
• H-Bond Acceptor: 12
• H-Bond Donor: 8
• Rotatable Bonds: 19

Synonyms

• DTXSID901334144

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6702	67.02%
Caco-2	-	0.8645	86.45%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5476	54.76%
OATP2B1 inhibitior	-	0.7148	71.48%
OATP1B1 inhibitior	+	0.8040	80.40%
OATP1B3 inhibitior	+	0.9224	92.24%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8917	89.17%
P-glycoprotein inhibitior	+	0.7505	75.05%
P-glycoprotein substrate	+	0.8828	88.28%
CYP3A4 substrate	+	0.7389	73.89%
CYP2C9 substrate	-	0.5915	59.15%
CYP2D6 substrate	-	0.8595	85.95%
CYP3A4 inhibition	-	0.8384	83.84%
CYP2C9 inhibition	-	0.8075	80.75%
CYP2C19 inhibition	-	0.7926	79.26%
CYP2D6 inhibition	-	0.8715	87.15%
CYP1A2 inhibition	-	0.8751	87.51%
CYP2C8 inhibition	+	0.7907	79.07%
CYP inhibitory promiscuity	-	0.9880	98.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6306	63.06%
Eye corrosion	-	0.9847	98.47%
Eye irritation	-	0.9036	90.36%
Skin irritation	-	0.7712	77.12%
Skin corrosion	-	0.9249	92.49%
Ames mutagenesis	-	0.5428	54.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.4550	45.50%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.5096	50.96%
skin sensitisation	-	0.8491	84.91%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.6516	65.16%
Acute Oral Toxicity (c)	III	0.5454	54.54%
Estrogen receptor binding	+	0.8123	81.23%
Androgen receptor binding	+	0.6524	65.24%
Thyroid receptor binding	+	0.5985	59.85%
Glucocorticoid receptor binding	+	0.6144	61.44%
Aromatase binding	+	0.6617	66.17%
PPAR gamma	+	0.7903	79.03%
Honey bee toxicity	-	0.7051	70.51%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.8668	86.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.94%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.45%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	99.16%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.92%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	97.78%	83.82%
CHEMBL4072	P07858	Cathepsin B	97.06%	93.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.98%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.80%	93.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.52%	97.64%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.39%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.86%	86.33%
CHEMBL3837	P07711	Cathepsin L	92.07%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.51%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.43%	97.14%
CHEMBL4588	P22894	Matrix metalloproteinase 8	89.93%	94.66%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.88%	93.03%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.84%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.44%	95.89%
CHEMBL3776	Q14790	Caspase-8	88.01%	97.06%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.86%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.14%	96.47%
CHEMBL4644	P41968	Melanocortin receptor 3	84.16%	99.52%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.98%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.64%	93.56%
CHEMBL3891	P07384	Calpain 1	83.27%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.93%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	82.78%	90.17%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.64%	95.00%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	81.76%	90.24%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.66%	97.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.64%	96.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.46%	89.50%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.45%	82.38%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.31%	90.93%
CHEMBL255	P29275	Adenosine A2b receptor	80.29%	98.59%
CHEMBL1949	P62937	Cyclophilin A	80.05%	98.57%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683767
• LOTUS: LTS0161454
• wikiData: Q105251595