Aestuaramide A

Details

• Internal ID: 06961de4-e651-463f-90c1-b67eb6c974af
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (2S,8S,15S,18S,24S)-24-[[4-(2-methylbut-3-en-2-yloxy)phenyl]methyl]-8-(2-methylsulfanylethyl)-15-propan-2-yl-13,29-dithia-6,9,16,22,25,30,31-heptazapentacyclo[25.2.1.111,14.02,6.018,22]hentriaconta-1(30),11,14(31),27-tetraene-7,10,17,23,26-pentone
• InChI: InChI=1S/C40H51N7O6S3/c1-7-40(4,5)53-25-14-12-24(13-15-25)20-27-39(52)46-17-8-10-30(46)35(50)45-32(23(2)3)37-44-29(22-56-37)33(48)41-26(16-19-54-6)38(51)47-18-9-11-31(47)36-43-28(21-55-36)34(49)42-27/h7,12-15,21-23,26-27,30-32H,1,8-11,16-20H2,2-6H3,(H,41,48)(H,42,49)(H,45,50)/t26-,27-,30-,31-,32-/m0/s1
• InChI Key: YOYNSTWQXPGTNJ-SYUOHOBJSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₁N₇O₆S₃
• Molecular Weight: 822.10 g/mol
• Exact Mass: 821.30629589 g/mol
• Topological Polar Surface Area (TPSA): 245.00 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.32
• H-Bond Acceptor: 11
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

• DTXSID501334009

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9211	92.11%
Caco-2	-	0.8614	86.14%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.4639	46.39%
OATP2B1 inhibitior	-	0.7146	71.46%
OATP1B1 inhibitior	+	0.8464	84.64%
OATP1B3 inhibitior	+	0.9312	93.12%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9738	97.38%
P-glycoprotein inhibitior	+	0.7838	78.38%
P-glycoprotein substrate	+	0.7709	77.09%
CYP3A4 substrate	+	0.7103	71.03%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	-	0.8486	84.86%
CYP3A4 inhibition	+	0.7015	70.15%
CYP2C9 inhibition	-	0.6944	69.44%
CYP2C19 inhibition	-	0.6001	60.01%
CYP2D6 inhibition	-	0.8753	87.53%
CYP1A2 inhibition	-	0.8833	88.33%
CYP2C8 inhibition	+	0.7633	76.33%
CYP inhibitory promiscuity	-	0.8093	80.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6177	61.77%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.9174	91.74%
Skin irritation	-	0.7555	75.55%
Skin corrosion	-	0.9144	91.44%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6466	64.66%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8511	85.11%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.6770	67.70%
Acute Oral Toxicity (c)	III	0.6368	63.68%
Estrogen receptor binding	+	0.8180	81.80%
Androgen receptor binding	+	0.7415	74.15%
Thyroid receptor binding	+	0.6051	60.51%
Glucocorticoid receptor binding	+	0.6462	64.62%
Aromatase binding	+	0.6229	62.29%
PPAR gamma	+	0.7501	75.01%
Honey bee toxicity	-	0.6946	69.46%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9895	98.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.71%	98.95%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.53%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.40%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.07%	96.09%
CHEMBL2243	O00519	Anandamide amidohydrolase	95.67%	97.53%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	94.12%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.07%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	93.48%	95.93%
CHEMBL3524	P56524	Histone deacetylase 4	92.95%	92.97%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	92.90%	93.03%
CHEMBL333	P08253	Matrix metalloproteinase-2	92.81%	96.31%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.16%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.72%	97.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	90.47%	92.88%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	90.38%	82.38%
CHEMBL3384	Q16512	Protein kinase N1	90.13%	80.71%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.86%	97.64%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.59%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	88.95%	94.75%
CHEMBL5203	P33316	dUTP pyrophosphatase	88.72%	99.18%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.59%	97.25%
CHEMBL1801	P00747	Plasminogen	88.38%	92.44%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.22%	90.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.37%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.56%	86.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.29%	91.24%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.13%	93.65%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.04%	85.14%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.92%	96.90%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.68%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.64%	99.17%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	82.32%	95.53%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.10%	92.68%
CHEMBL1902	P62942	FK506-binding protein 1A	82.09%	97.05%
CHEMBL3691	Q13822	Autotaxin	81.57%	96.39%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.46%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.26%	98.05%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.24%	82.69%
CHEMBL255	P29275	Adenosine A2b receptor	81.03%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683667
• LOTUS: LTS0011729
• wikiData: Q104203097