Brevistin

Details

• Internal ID: cac144f6-5d5b-4991-a081-7abd2d689098
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 2-[6,30-bis(2-aminoethyl)-21-(2-amino-2-oxoethyl)-3-benzyl-9-butan-2-yl-18-(carboxymethyl)-12-(1H-indol-2-ylmethyl)-34-methyl-33-(6-methyloctanoylamino)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotetratriacont-27-yl]acetic acid
• InChI: InChI=1S/C63H91N15O18/c1-6-33(3)15-11-14-20-48(80)77-54-35(5)96-63(95)46(25-36-16-9-8-10-17-36)76-58(90)41(22-24-65)72-61(93)53(34(4)7-2)78-60(92)42(27-38-26-37-18-12-13-19-39(37)69-38)70-49(81)31-67-56(88)45(30-52(85)86)75-59(91)43(28-47(66)79)71-50(82)32-68-55(87)44(29-51(83)84)74-57(89)40(21-23-64)73-62(54)94/h8-10,12-13,16-19,26,33-35,40-46,53-54,69H,6-7,11,14-15,20-25,27-32,64-65H2,1-5H3,(H2,66,79)(H,67,88)(H,68,87)(H,70,81)(H,71,82)(H,72,93)(H,73,94)(H,74,89)(H,75,91)(H,76,90)(H,77,80)(H,78,92)(H,83,84)(H,85,86)
• InChI Key: UTZGLRKJAFLPQM-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₉₁N₁₅O₁₈
• Molecular Weight: 1346.50 g/mol
• Exact Mass: 1345.66665111 g/mol
• Topological Polar Surface Area (TPSA): 532.00 Ų
• XlogP: -5.40
• Atomic LogP (AlogP): -3.33
• H-Bond Acceptor: 18
• H-Bond Donor: 17
• Rotatable Bonds: 23

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7784	77.84%
Caco-2	-	0.8653	86.53%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.2597	25.97%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.8348	83.48%
OATP1B3 inhibitior	+	0.9280	92.80%
MATE1 inhibitior	-	0.8009	80.09%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9813	98.13%
P-glycoprotein inhibitior	+	0.7430	74.30%
P-glycoprotein substrate	+	0.8667	86.67%
CYP3A4 substrate	+	0.7226	72.26%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8114	81.14%
CYP3A4 inhibition	-	0.5810	58.10%
CYP2C9 inhibition	-	0.9003	90.03%
CYP2C19 inhibition	-	0.8749	87.49%
CYP2D6 inhibition	-	0.8918	89.18%
CYP1A2 inhibition	-	0.9246	92.46%
CYP2C8 inhibition	+	0.7687	76.87%
CYP inhibitory promiscuity	-	0.8098	80.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5979	59.79%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.8962	89.62%
Skin irritation	-	0.7827	78.27%
Skin corrosion	-	0.9357	93.57%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6911	69.11%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8830	88.30%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.6182	61.82%
Acute Oral Toxicity (c)	III	0.5874	58.74%
Estrogen receptor binding	+	0.6878	68.78%
Androgen receptor binding	+	0.7422	74.22%
Thyroid receptor binding	+	0.5968	59.68%
Glucocorticoid receptor binding	+	0.7209	72.09%
Aromatase binding	+	0.7218	72.18%
PPAR gamma	+	0.7670	76.70%
Honey bee toxicity	-	0.7330	73.30%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.8988	89.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.23%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.14%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.56%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.32%	99.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.73%	97.64%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	93.68%	91.71%
CHEMBL4071	P08311	Cathepsin G	92.38%	94.64%
CHEMBL221	P23219	Cyclooxygenase-1	92.08%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.36%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.89%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	90.25%	94.73%
CHEMBL2535	P11166	Glucose transporter	89.72%	98.75%
CHEMBL3837	P07711	Cathepsin L	89.63%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.43%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.28%	94.45%
CHEMBL255	P29275	Adenosine A2b receptor	88.88%	98.59%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.61%	85.14%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.31%	95.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.21%	93.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.62%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.00%	90.71%
CHEMBL4581	P52732	Kinesin-like protein 1	84.41%	93.18%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.19%	96.90%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.72%	82.38%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.10%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.60%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.88%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.87%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.61%	97.14%
CHEMBL3038469	P24941	CDK2/Cyclin A	80.28%	91.38%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.17%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589170
• LOTUS: LTS0220003
• wikiData: Q104198911