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

Details

• Internal ID: 60a0fc9f-2996-4a33-88c1-060cc3d143c7
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S,6S,9R,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24,33-pentakis(2-methylpropyl)-3,21-di(propan-2-yl)-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/C59H107N11O11/c1-25-41-55(77)64(18)31-47(71)65(19)42(26-32(2)3)53(75)63-48(37(12)13)58(80)66(20)43(27-33(4)5)51(73)60-39(16)50(72)61-40(17)54(76)68(22)45(29-35(8)9)56(78)69(23)46(30-36(10)11)57(79)70(24)49(38(14)15)59(81)67(21)44(28-34(6)7)52(74)62-41/h32-46,48-49H,25-31H2,1-24H3,(H,60,73)(H,61,72)(H,62,74)(H,63,75)/t39-,40+,41-,42-,43-,44-,45+,46-,48-,49-/m0/s1
• InChI Key: JFJHGNWTEKJXNK-LZEUVBJYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₁₀₇N₁₁O₁₁
• Molecular Weight: 1146.50 g/mol
• Exact Mass: 1145.81515327 g/mol
• Topological Polar Surface Area (TPSA): 259.00 Ų
• XlogP: 7.20
• Atomic LogP (AlogP): 3.35
• H-Bond Acceptor: 11
• H-Bond Donor: 4
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8071	80.71%
Caco-2	-	0.8527	85.27%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.5816	58.16%
OATP2B1 inhibitior	-	0.7193	71.93%
OATP1B1 inhibitior	-	0.3939	39.39%
OATP1B3 inhibitior	+	0.8226	82.26%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8962	89.62%
P-glycoprotein inhibitior	+	0.7450	74.50%
P-glycoprotein substrate	+	0.8053	80.53%
CYP3A4 substrate	+	0.6859	68.59%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.8630	86.30%
CYP3A4 inhibition	-	0.8943	89.43%
CYP2C9 inhibition	-	0.9117	91.17%
CYP2C19 inhibition	-	0.8903	89.03%
CYP2D6 inhibition	-	0.9433	94.33%
CYP1A2 inhibition	-	0.9374	93.74%
CYP2C8 inhibition	-	0.6677	66.77%
CYP inhibitory promiscuity	-	1.0000	100.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.6307	63.07%
Eye corrosion	-	0.9804	98.04%
Eye irritation	-	0.8983	89.83%
Skin irritation	-	0.7453	74.53%
Skin corrosion	-	0.8950	89.50%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4180	41.80%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.7932	79.32%
skin sensitisation	-	0.8947	89.47%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.4544	45.44%
Acute Oral Toxicity (c)	III	0.7142	71.42%
Estrogen receptor binding	+	0.7781	77.81%
Androgen receptor binding	+	0.6963	69.63%
Thyroid receptor binding	+	0.5994	59.94%
Glucocorticoid receptor binding	+	0.6838	68.38%
Aromatase binding	+	0.6484	64.84%
PPAR gamma	+	0.7538	75.38%
Honey bee toxicity	-	0.8125	81.25%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.5932	59.32%

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	99.26%	97.25%
CHEMBL1949	P62937	Cyclophilin A	98.88%	98.57%
CHEMBL2581	P07339	Cathepsin D	98.41%	98.95%
CHEMBL4072	P07858	Cathepsin B	97.42%	93.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.89%	96.09%
CHEMBL333	P08253	Matrix metalloproteinase-2	94.52%	96.31%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.20%	90.08%
CHEMBL255	P29275	Adenosine A2b receptor	91.43%	98.59%
CHEMBL321	P14780	Matrix metalloproteinase 9	90.85%	92.12%
CHEMBL4588	P22894	Matrix metalloproteinase 8	90.32%	94.66%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	89.02%	90.93%
CHEMBL3869	P50281	Matrix metalloproteinase 14	88.88%	93.10%
CHEMBL332	P03956	Matrix metalloproteinase-1	88.39%	94.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.37%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.54%	90.71%
CHEMBL226	P30542	Adenosine A1 receptor	86.88%	95.93%
CHEMBL1937	Q92769	Histone deacetylase 2	86.65%	94.75%
CHEMBL3837	P07711	Cathepsin L	86.53%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.31%	95.56%
CHEMBL228	P31645	Serotonin transporter	85.94%	95.51%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.02%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.26%	94.45%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.85%	95.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.69%	93.00%
CHEMBL2996	Q05655	Protein kinase C delta	83.60%	97.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.39%	85.14%
CHEMBL3691	Q13822	Autotaxin	82.98%	96.39%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.08%	93.40%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162848647
• LOTUS: LTS0125014
• wikiData: Q105126710