(8S,11S,14R)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl(9-methyldecanoyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

Details

• Internal ID: b5ea71f2-a055-4004-956b-e8a4f20c447d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (8S,11S,14R)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl(9-methyldecanoyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• InChI: InChI=1S/C41H58N6O11/c1-23(2)12-10-8-7-9-11-13-34(51)46(5)31(22-48)39(55)43-24(3)37(53)42-21-35(52)47(6)36-27-15-17-33(50)29(20-27)28-18-26(14-16-32(28)49)19-30(41(57)58)45-38(54)25(4)44-40(36)56/h14-18,20,23-25,30-31,36,48-50H,7-13,19,21-22H2,1-6H3,(H,42,53)(H,43,55)(H,44,56)(H,45,54)(H,57,58)/t24-,25+,30+,31-,36-/m1/s1
• InChI Key: LNVQPJGJVYGJKF-USIWEIHSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₈N₆O₁₁
• Molecular Weight: 810.90 g/mol
• Exact Mass: 810.41635669 g/mol
• Topological Polar Surface Area (TPSA): 255.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 1.72
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6004	60.04%
Caco-2	-	0.8631	86.31%
Blood Brain Barrier	-	0.9750	97.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4598	45.98%
OATP2B1 inhibitior	-	0.5744	57.44%
OATP1B1 inhibitior	+	0.8611	86.11%
OATP1B3 inhibitior	+	0.9055	90.55%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9171	91.71%
P-glycoprotein inhibitior	+	0.7417	74.17%
P-glycoprotein substrate	+	0.8519	85.19%
CYP3A4 substrate	+	0.7070	70.70%
CYP2C9 substrate	-	0.5851	58.51%
CYP2D6 substrate	-	0.8357	83.57%
CYP3A4 inhibition	-	0.6517	65.17%
CYP2C9 inhibition	-	0.8792	87.92%
CYP2C19 inhibition	-	0.8477	84.77%
CYP2D6 inhibition	-	0.9090	90.90%
CYP1A2 inhibition	-	0.9415	94.15%
CYP2C8 inhibition	+	0.5351	53.51%
CYP inhibitory promiscuity	-	0.9223	92.23%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6589	65.89%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9067	90.67%
Skin irritation	-	0.7919	79.19%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6964	69.64%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	-	0.6049	60.49%
skin sensitisation	-	0.8951	89.51%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6368	63.68%
Acute Oral Toxicity (c)	III	0.6546	65.46%
Estrogen receptor binding	+	0.8369	83.69%
Androgen receptor binding	+	0.7881	78.81%
Thyroid receptor binding	+	0.5772	57.72%
Glucocorticoid receptor binding	+	0.5949	59.49%
Aromatase binding	+	0.5470	54.70%
PPAR gamma	+	0.7455	74.55%
Honey bee toxicity	-	0.7938	79.38%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6076	60.76%
Fish aquatic toxicity	+	0.9153	91.53%

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%
CHEMBL4040	P28482	MAP kinase ERK2	99.38%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.35%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.22%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	97.33%	90.71%
CHEMBL220	P22303	Acetylcholinesterase	96.53%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.03%	96.38%
CHEMBL236	P41143	Delta opioid receptor	94.72%	99.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.13%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.85%	93.56%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	93.12%	85.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.31%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.80%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.86%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	89.89%	94.73%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.43%	90.08%
CHEMBL2514	O95665	Neurotensin receptor 2	87.39%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.29%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	87.21%	91.19%
CHEMBL2179	P04062	Beta-glucocerebrosidase	86.88%	85.31%
CHEMBL3524	P56524	Histone deacetylase 4	85.15%	92.97%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.10%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.03%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.01%	96.90%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.51%	96.37%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.31%	98.05%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.19%	93.03%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.34%	90.93%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.98%	94.66%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162860282
• LOTUS: LTS0212366
• wikiData: Q105154519