cyclo[Ala(Unk)-Pro-Tyr-Phe-Val-Leu-Pro-Ser-Val]

Details

• Internal ID: f1e6266a-5fd3-4598-b11f-87cf88affa80
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (3S,6S,9S,12S,18S,21S,24S,27S,30S)-24-benzyl-9-(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-18-(2-methylpropyl)-3-[(4-oxocyclohexa-1,5-dien-1-yl)methyl]-6,21-di(propan-2-yl)-1,4,7,10,16,19,22,25,28-nonazatricyclo[28.3.0.012,16]tritriacontane-2,5,8,11,17,20,23,26,29-nonone
• SMILES (Canonical): CC(C)CC1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)CC4=CC=CC=C4)CC5=CC=C(C=C5)O)CC6=CCC(=O)C=C6)C(C)C)CO
• SMILES (Isomeric): CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CC4=CC=CC=C4)CC5=CC=C(C=C5)O)CC6=CCC(=O)C=C6)C(C)C)CO
• InChI: InChI=1S/C56H75N9O12/c1-31(2)26-41-55(76)64-24-11-15-45(64)52(73)61-43(30-66)50(71)63-47(33(5)6)54(75)60-42(29-36-18-22-38(68)23-19-36)56(77)65-25-10-14-44(65)51(72)58-39(28-35-16-20-37(67)21-17-35)48(69)57-40(27-34-12-8-7-9-13-34)49(70)62-46(32(3)4)53(74)59-41/h7-9,12-13,16-22,31-33,39-47,66-67H,10-11,14-15,23-30H2,1-6H3,(H,57,69)(H,58,72)(H,59,74)(H,60,75)(H,61,73)(H,62,70)(H,63,71)/t39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
• InChI Key: FRZKFHJKLCPTIM-CSYZDTNESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₇₅N₉O₁₂
• Molecular Weight: 1066.20 g/mol
• Exact Mass: 1065.55351886 g/mol
• Topological Polar Surface Area (TPSA): 302.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 0.76
• H-Bond Acceptor: 12
• H-Bond Donor: 9
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9411	94.11%
Caco-2	-	0.8701	87.01%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7914	79.14%
OATP2B1 inhibitior	-	0.5703	57.03%
OATP1B1 inhibitior	+	0.8768	87.68%
OATP1B3 inhibitior	+	0.9282	92.82%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8067	80.67%
BSEP inhibitior	+	0.9537	95.37%
P-glycoprotein inhibitior	+	0.7502	75.02%
P-glycoprotein substrate	+	0.8495	84.95%
CYP3A4 substrate	+	0.6826	68.26%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8661	86.61%
CYP3A4 inhibition	-	0.8809	88.09%
CYP2C9 inhibition	-	0.9004	90.04%
CYP2C19 inhibition	-	0.8531	85.31%
CYP2D6 inhibition	-	0.9135	91.35%
CYP1A2 inhibition	-	0.9387	93.87%
CYP2C8 inhibition	+	0.6219	62.19%
CYP inhibitory promiscuity	-	0.9420	94.20%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5640	56.40%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9033	90.33%
Skin irritation	-	0.7743	77.43%
Skin corrosion	-	0.9302	93.02%
Ames mutagenesis	-	0.6445	64.45%
Human Ether-a-go-go-Related Gene inhibition	+	0.6648	66.48%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8791	87.91%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.4579	45.79%
Acute Oral Toxicity (c)	III	0.6264	62.64%
Estrogen receptor binding	+	0.8169	81.69%
Androgen receptor binding	+	0.7281	72.81%
Thyroid receptor binding	+	0.5678	56.78%
Glucocorticoid receptor binding	+	0.5609	56.09%
Aromatase binding	+	0.5762	57.62%
PPAR gamma	+	0.7766	77.66%
Honey bee toxicity	-	0.8161	81.61%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9304	93.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.87%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.39%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.23%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.93%	90.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.26%	91.11%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.01%	97.64%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	94.97%	82.38%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	94.77%	90.93%
CHEMBL3524	P56524	Histone deacetylase 4	94.24%	92.97%
CHEMBL1978	P11511	Cytochrome P450 19A1	92.79%	91.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.53%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.54%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.36%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.13%	97.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.42%	91.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.31%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.03%	90.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.19%	97.14%
CHEMBL1902	P62942	FK506-binding protein 1A	83.87%	97.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.84%	97.25%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.78%	88.56%
CHEMBL1937	Q92769	Histone deacetylase 2	82.75%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.03%	86.33%
CHEMBL3202	P48147	Prolyl endopeptidase	80.63%	90.65%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.40%	99.15%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.35%	92.67%

Plants that contains it

• Stellaria dichotoma

Cross-Links

• PubChem: 162906951
• LOTUS: LTS0238594
• wikiData: Q105000513