Anacyclamide E10P

Details

• Internal ID: f6edfc97-63c4-40e1-93ff-c14332861cfa
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 3-[(3S,6S,9S,15S,21S,24S,27S,30S,33S)-24-(2-amino-2-oxoethyl)-21-benzyl-3-methyl-6-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-30-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decaoxo-15-propan-2-yl-1,4,7,13,16,19,22,25,28,31-decazatricyclo[31.3.0.09,13]hexatriacontan-27-yl]propanamide
• InChI: InChI=1S/C58H82N12O13/c1-32(2)23-26-83-38-19-17-37(18-20-38)29-42-52(76)62-35(7)57(81)69-24-11-15-44(69)55(79)66-40(27-33(3)4)53(77)63-39(21-22-46(59)71)51(75)65-43(30-47(60)72)54(78)64-41(28-36-13-9-8-10-14-36)50(74)61-31-48(73)68-49(34(5)6)58(82)70-25-12-16-45(70)56(80)67-42/h8-10,13-14,17-20,23,33-35,39-45,49H,11-12,15-16,21-22,24-31H2,1-7H3,(H2,59,71)(H2,60,72)(H,61,74)(H,62,76)(H,63,77)(H,64,78)(H,65,75)(H,66,79)(H,67,80)(H,68,73)/t35-,39-,40-,41-,42-,43-,44-,45-,49-/m0/s1
• InChI Key: CQMWIKXUHZWYQN-NBASOOGUSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₈₂N₁₂O₁₃
• Molecular Weight: 1155.30 g/mol
• Exact Mass: 1154.61243072 g/mol
• Topological Polar Surface Area (TPSA): 369.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): -0.81
• H-Bond Acceptor: 13
• H-Bond Donor: 10
• Rotatable Bonds: 15

Synonyms

• DTXSID701046898

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9527	95.27%
Caco-2	-	0.8648	86.48%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5640	56.40%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8547	85.47%
OATP1B3 inhibitior	+	0.9305	93.05%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7317	73.17%
BSEP inhibitior	+	0.9684	96.84%
P-glycoprotein inhibitior	+	0.7478	74.78%
P-glycoprotein substrate	+	0.8666	86.66%
CYP3A4 substrate	+	0.7222	72.22%
CYP2C9 substrate	-	0.7867	78.67%
CYP2D6 substrate	-	0.7922	79.22%
CYP3A4 inhibition	-	0.8238	82.38%
CYP2C9 inhibition	-	0.8128	81.28%
CYP2C19 inhibition	-	0.7529	75.29%
CYP2D6 inhibition	-	0.8805	88.05%
CYP1A2 inhibition	-	0.9165	91.65%
CYP2C8 inhibition	+	0.7546	75.46%
CYP inhibitory promiscuity	-	0.8208	82.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5764	57.64%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.8987	89.87%
Skin irritation	-	0.7707	77.07%
Skin corrosion	-	0.9226	92.26%
Ames mutagenesis	-	0.6954	69.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6857	68.57%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.5053	50.53%
skin sensitisation	-	0.8760	87.60%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.7588	75.88%
Acute Oral Toxicity (c)	III	0.6310	63.10%
Estrogen receptor binding	+	0.7696	76.96%
Androgen receptor binding	+	0.7231	72.31%
Thyroid receptor binding	+	0.6047	60.47%
Glucocorticoid receptor binding	+	0.6827	68.27%
Aromatase binding	+	0.6884	68.84%
PPAR gamma	+	0.7970	79.70%
Honey bee toxicity	-	0.7082	70.82%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9748	97.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.84%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.10%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.49%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.41%	85.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	96.04%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	96.02%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.32%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	94.84%	90.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.60%	97.64%
CHEMBL3524	P56524	Histone deacetylase 4	94.12%	92.97%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.89%	95.56%
CHEMBL4208	P20618	Proteasome component C5	92.54%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.04%	97.09%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.87%	82.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.80%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.72%	99.17%
CHEMBL4071	P08311	Cathepsin G	91.21%	94.64%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.13%	90.08%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.38%	82.69%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.65%	95.50%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.95%	90.24%
CHEMBL333	P08253	Matrix metalloproteinase-2	85.69%	96.31%
CHEMBL228	P31645	Serotonin transporter	84.70%	95.51%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.78%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.88%	97.25%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.83%	97.53%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.82%	97.14%
CHEMBL1902	P62942	FK506-binding protein 1A	82.45%	97.05%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	82.37%	92.67%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.20%	95.00%
CHEMBL4447	Q9Y337	Kallikrein 5	81.55%	87.50%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.48%	99.18%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	81.04%	91.43%
CHEMBL1801	P00747	Plasminogen	80.72%	92.44%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684872
• LOTUS: LTS0071107
• wikiData: Q105103071