Anacyclamide A7

Details

• Internal ID: ff06cafa-b5d8-40bf-aa18-23c75e66af1d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 3-[(3S,6S,9S,12S,15S,18S,21S)-9-benzyl-12,18-bis[3-(diaminomethylideneamino)propyl]-3-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20-heptaoxo-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]propanoic acid
• SMILES (Canonical): CC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CCCN=C(N)N)CCC(=O)O)CCCN=C(N)N)CC4=CC=C(C=C4)O
• SMILES (Isomeric): CC(C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CC=CC=C3)CCCN=C(N)N)CCC(=O)O)CCCN=C(N)N)CC4=CC=C(C=C4)O
• InChI: InChI=1S/C45H65N13O10/c1-25(2)36-42(67)56-33(24-27-14-16-28(59)17-15-27)43(68)58-22-8-13-34(58)41(66)54-30(12-7-21-51-45(48)49)37(62)53-31(18-19-35(60)61)39(64)52-29(11-6-20-50-44(46)47)38(63)55-32(40(65)57-36)23-26-9-4-3-5-10-26/h3-5,9-10,14-17,25,29-34,36,59H,6-8,11-13,18-24H2,1-2H3,(H,52,64)(H,53,62)(H,54,66)(H,55,63)(H,56,67)(H,57,65)(H,60,61)(H4,46,47,50)(H4,48,49,51)/t29-,30-,31-,32-,33-,34-,36-/m0/s1
• InChI Key: FOHPTXTVCQDQBY-FKNKHIKMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₆₅N₁₃O₁₀
• Molecular Weight: 948.10 g/mol
• Exact Mass: 947.49773532 g/mol
• Topological Polar Surface Area (TPSA): 381.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -2.28
• H-Bond Acceptor: 11
• H-Bond Donor: 12
• Rotatable Bonds: 16

Synonyms

• DTXSID801333781

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7499	74.99%
Caco-2	-	0.8713	87.13%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6831	68.31%
OATP2B1 inhibitior	-	0.5771	57.71%
OATP1B1 inhibitior	+	0.8801	88.01%
OATP1B3 inhibitior	+	0.9406	94.06%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.8974	89.74%
P-glycoprotein inhibitior	+	0.7522	75.22%
P-glycoprotein substrate	+	0.8519	85.19%
CYP3A4 substrate	+	0.6660	66.60%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	-	0.8054	80.54%
CYP3A4 inhibition	-	0.9153	91.53%
CYP2C9 inhibition	-	0.8732	87.32%
CYP2C19 inhibition	-	0.8200	82.00%
CYP2D6 inhibition	-	0.9221	92.21%
CYP1A2 inhibition	-	0.9235	92.35%
CYP2C8 inhibition	+	0.6449	64.49%
CYP inhibitory promiscuity	-	0.9787	97.87%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6109	61.09%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9067	90.67%
Skin irritation	-	0.7805	78.05%
Skin corrosion	-	0.9319	93.19%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5115	51.15%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8675	86.75%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.7108	71.08%
Acute Oral Toxicity (c)	III	0.6281	62.81%
Estrogen receptor binding	+	0.7786	77.86%
Androgen receptor binding	+	0.6208	62.08%
Thyroid receptor binding	+	0.6016	60.16%
Glucocorticoid receptor binding	+	0.5457	54.57%
Aromatase binding	+	0.6256	62.56%
PPAR gamma	+	0.7258	72.58%
Honey bee toxicity	-	0.8716	87.16%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8820	88.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.88%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.56%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.09%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.72%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.83%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.56%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.47%	95.89%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.73%	97.64%
CHEMBL4040	P28482	MAP kinase ERK2	93.01%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.64%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.32%	90.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.36%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.22%	99.17%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.02%	82.38%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.01%	93.00%
CHEMBL1902	P62942	FK506-binding protein 1A	88.03%	97.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.42%	95.89%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.29%	90.93%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.60%	96.47%
CHEMBL1293287	P14735	Insulin-degrading enzyme	84.87%	88.10%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.43%	82.69%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.77%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.60%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.57%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.72%	95.50%
CHEMBL4447	Q9Y337	Kallikrein 5	80.07%	87.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684862
• LOTUS: LTS0181828
• wikiData: Q105105345