cyclo[Ala-D-Ala-N(Me)Leu-N(Me)Leu-D-N(Me)Val-N(Me)Leu-Nva-Sar-N(Me)Leu-Val-D-N(Me)Leu]

Details

• Internal ID: 37298871-a811-4020-9237-b29b91adc67f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3R,6S,9S,12R,15S,18R,21S,24S,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24,33-pentakis(2-methylpropyl)-3,21-di(propan-2-yl)-30-propyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• InChI: InChI=1S/C60H109N11O11/c1-25-26-42-56(78)65(18)32-48(72)66(19)43(27-33(2)3)54(76)64-49(38(12)13)59(81)67(20)44(28-34(4)5)52(74)61-40(16)51(73)62-41(17)55(77)69(22)46(30-36(8)9)57(79)70(23)47(31-37(10)11)58(80)71(24)50(39(14)15)60(82)68(21)45(29-35(6)7)53(75)63-42/h33-47,49-50H,25-32H2,1-24H3,(H,61,74)(H,62,73)(H,63,75)(H,64,76)/t40-,41+,42-,43-,44+,45-,46-,47-,49-,50+/m0/s1
• InChI Key: NLGBWFHSHJPDQX-LLQFADMPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₁₀₉N₁₁O₁₁
• Molecular Weight: 1160.60 g/mol
• Exact Mass: 1159.83080334 g/mol
• Topological Polar Surface Area (TPSA): 259.00 Ų
• XlogP: 7.50
• Atomic LogP (AlogP): 3.74
• H-Bond Acceptor: 11
• H-Bond Donor: 4
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7458	74.58%
Caco-2	-	0.8534	85.34%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.4987	49.87%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	-	0.3186	31.86%
OATP1B3 inhibitior	+	0.8570	85.70%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8676	86.76%
P-glycoprotein inhibitior	+	0.7451	74.51%
P-glycoprotein substrate	+	0.8274	82.74%
CYP3A4 substrate	+	0.6786	67.86%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.8630	86.30%
CYP3A4 inhibition	-	0.8887	88.87%
CYP2C9 inhibition	-	0.9027	90.27%
CYP2C19 inhibition	-	0.8937	89.37%
CYP2D6 inhibition	-	0.9472	94.72%
CYP1A2 inhibition	-	0.9472	94.72%
CYP2C8 inhibition	-	0.6420	64.20%
CYP inhibitory promiscuity	-	1.0000	100.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6497	64.97%
Eye corrosion	-	0.9812	98.12%
Eye irritation	-	0.8982	89.82%
Skin irritation	-	0.7723	77.23%
Skin corrosion	-	0.8832	88.32%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4350	43.50%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.7432	74.32%
skin sensitisation	-	0.9068	90.68%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5207	52.07%
Acute Oral Toxicity (c)	III	0.7251	72.51%
Estrogen receptor binding	+	0.7761	77.61%
Androgen receptor binding	+	0.6978	69.78%
Thyroid receptor binding	+	0.6035	60.35%
Glucocorticoid receptor binding	+	0.6847	68.47%
Aromatase binding	+	0.6442	64.42%
PPAR gamma	+	0.7637	76.37%
Honey bee toxicity	-	0.8213	82.13%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.6540	65.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.37%	97.25%
CHEMBL2581	P07339	Cathepsin D	99.16%	98.95%
CHEMBL1949	P62937	Cyclophilin A	98.76%	98.57%
CHEMBL4072	P07858	Cathepsin B	98.42%	93.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.25%	96.09%
CHEMBL333	P08253	Matrix metalloproteinase-2	94.01%	96.31%
CHEMBL321	P14780	Matrix metalloproteinase 9	92.09%	92.12%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.38%	90.08%
CHEMBL255	P29275	Adenosine A2b receptor	91.23%	98.59%
CHEMBL4588	P22894	Matrix metalloproteinase 8	90.69%	94.66%
CHEMBL332	P03956	Matrix metalloproteinase-1	90.54%	94.50%
CHEMBL3837	P07711	Cathepsin L	89.86%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.64%	97.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.38%	90.93%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.54%	90.71%
CHEMBL2996	Q05655	Protein kinase C delta	87.08%	97.79%
CHEMBL3869	P50281	Matrix metalloproteinase 14	86.14%	93.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.18%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	84.92%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.89%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.45%	93.00%
CHEMBL226	P30542	Adenosine A1 receptor	84.05%	95.93%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.75%	96.47%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.54%	95.71%
CHEMBL228	P31645	Serotonin transporter	82.32%	95.51%
CHEMBL3691	Q13822	Autotaxin	81.70%	96.39%
CHEMBL299	P17252	Protein kinase C alpha	81.19%	98.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.69%	93.56%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	80.07%	88.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162868686
• LOTUS: LTS0135091
• wikiData: Q105181315