CID 138319065

Details

• Internal ID: 42439355-298e-4c94-9348-61443b4698f8
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids > N-acyl-L-alpha-amino acids
• IUPAC Name: (2S)-2-[[(2E,4E,6E,11R)-12-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4,6-trienoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate
• SMILES (Canonical): CC1C(OC(CC1=C)(C(C(=O)NC2C3C(C(C(C(O3)CC(CCCC=CC=CC=CC(=O)NC(CCC[NH+]=C(N)N)C(=O)[O-])O)(C)C)OC)OCO2)O)O)C
• SMILES (Isomeric): C[C@H]1[C@H](O[C@](CC1=C)([C@@H](C(=O)N[C@@H]2[C@@H]3[C@@H]([C@H](C([C@H](O3)C[C@@H](CCC/C=C/C=C/C=C/C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-])O)(C)C)OC)OCO2)O)O)C
• InChI: InChI=1S/C38H61N5O12/c1-22-20-38(50,55-24(3)23(22)2)31(46)33(47)43-34-30-29(52-21-53-34)32(51-6)37(4,5)27(54-30)19-25(44)15-12-10-8-7-9-11-13-17-28(45)42-26(35(48)49)16-14-18-41-36(39)40/h7-9,11,13,17,23-27,29-32,34,44,46,50H,1,10,12,14-16,18-21H2,2-6H3,(H,42,45)(H,43,47)(H,48,49)(H4,39,40,41)/b8-7+,11-9+,17-13+/t23-,24-,25-,26+,27-,29+,30+,31-,32-,34+,38-/m1/s1
• InChI Key: XXPKXSKJNMBYRZ-CNPVEUJNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₁N₅O₁₂
• Molecular Weight: 779.90 g/mol
• Exact Mass: 779.43167240 g/mol
• Topological Polar Surface Area (TPSA): 271.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): -2.38
• H-Bond Acceptor: 12
• H-Bond Donor: 8
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8140	81.40%
Caco-2	-	0.8649	86.49%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5086	50.86%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8201	82.01%
OATP1B3 inhibitior	+	0.9333	93.33%
MATE1 inhibitior	-	0.8646	86.46%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9601	96.01%
P-glycoprotein inhibitior	+	0.7482	74.82%
P-glycoprotein substrate	+	0.8020	80.20%
CYP3A4 substrate	+	0.7367	73.67%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8633	86.33%
CYP3A4 inhibition	-	0.8381	83.81%
CYP2C9 inhibition	-	0.8080	80.80%
CYP2C19 inhibition	-	0.7673	76.73%
CYP2D6 inhibition	-	0.8855	88.55%
CYP1A2 inhibition	-	0.7965	79.65%
CYP2C8 inhibition	+	0.7488	74.88%
CYP inhibitory promiscuity	-	0.9443	94.43%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5476	54.76%
Eye corrosion	-	0.9795	97.95%
Eye irritation	-	0.9085	90.85%
Skin irritation	-	0.7458	74.58%
Skin corrosion	-	0.9142	91.42%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7128	71.28%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8002	80.02%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6897	68.97%
Acute Oral Toxicity (c)	III	0.5987	59.87%
Estrogen receptor binding	+	0.8328	83.28%
Androgen receptor binding	+	0.6924	69.24%
Thyroid receptor binding	+	0.5533	55.33%
Glucocorticoid receptor binding	+	0.7515	75.15%
Aromatase binding	+	0.6565	65.65%
PPAR gamma	+	0.7939	79.39%
Honey bee toxicity	-	0.6210	62.10%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.7521	75.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.58%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.30%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.59%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	95.58%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.25%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.14%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	92.72%	91.19%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	91.67%	92.88%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.51%	98.05%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.02%	96.47%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.11%	92.94%
CHEMBL3922	P50579	Methionine aminopeptidase 2	89.87%	97.28%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.14%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.46%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.12%	96.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	86.89%	97.47%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.68%	91.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.02%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.90%	96.90%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.77%	94.33%
CHEMBL5251	Q06187	Tyrosine-protein kinase BTK	84.60%	98.51%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.40%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.39%	89.50%
CHEMBL3401	O75469	Pregnane X receptor	83.62%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.24%	86.33%
CHEMBL2514	O95665	Neurotensin receptor 2	83.11%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.07%	98.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.85%	97.14%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	82.44%	92.38%
CHEMBL3891	P07384	Calpain 1	82.27%	93.04%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.80%	89.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.68%	95.83%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.44%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.17%	90.71%
CHEMBL5028	O14672	ADAM10	80.03%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 138319065
• LOTUS: LTS0256278
• wikiData: Q105344139