FR209603

Details

• Internal ID: bd6d2f1d-3b7d-488d-8687-f1914fd25254
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: [5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-18-(hexadecanoylamino)-11,20,21,25-tetrahydroxy-15-(hydroxymethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate
• InChI: InChI=1S/C49H78N8O20S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-39(66)51-29-23-36(64)45(69)55-47(71)42-33(61)18-19-56(42)49(73)41(35(63)24-38(50)65)54-46(70)40(34(62)20-27-16-17-32(60)37(21-27)77-78(74,75)76)53-44(68)31-22-28(59)25-57(31)48(72)30(26-58)52-43(29)67/h16-17,21,28-31,33-36,40-42,45,58-64,69H,2-15,18-20,22-26H2,1H3,(H2,50,65)(H,51,66)(H,52,67)(H,53,68)(H,54,70)(H,55,71)(H,74,75,76)
• InChI Key: AHWAQZYBDSUNQC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₈N₈O₂₀S
• Molecular Weight: 1131.30 g/mol
• Exact Mass: 1130.50530808 g/mol
• Topological Polar Surface Area (TPSA): 463.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): -3.75
• H-Bond Acceptor: 19
• H-Bond Donor: 15
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7674	76.74%
Caco-2	-	0.8614	86.14%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.3692	36.92%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.8420	84.20%
OATP1B3 inhibitior	+	0.9315	93.15%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8341	83.41%
P-glycoprotein inhibitior	+	0.7403	74.03%
P-glycoprotein substrate	+	0.8683	86.83%
CYP3A4 substrate	+	0.7418	74.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8219	82.19%
CYP3A4 inhibition	-	0.9413	94.13%
CYP2C9 inhibition	-	0.7846	78.46%
CYP2C19 inhibition	-	0.7656	76.56%
CYP2D6 inhibition	-	0.8511	85.11%
CYP1A2 inhibition	-	0.8014	80.14%
CYP2C8 inhibition	+	0.8191	81.91%
CYP inhibitory promiscuity	-	0.9685	96.85%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	+	0.5192	51.92%
Carcinogenicity (trinary)	Non-required	0.6136	61.36%
Eye corrosion	-	0.9786	97.86%
Eye irritation	-	0.8974	89.74%
Skin irritation	-	0.7585	75.85%
Skin corrosion	-	0.9085	90.85%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3687	36.87%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	+	0.5573	55.73%
skin sensitisation	-	0.8353	83.53%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.5722	57.22%
Acute Oral Toxicity (c)	III	0.5782	57.82%
Estrogen receptor binding	+	0.7655	76.55%
Androgen receptor binding	+	0.7226	72.26%
Thyroid receptor binding	+	0.5646	56.46%
Glucocorticoid receptor binding	+	0.5654	56.54%
Aromatase binding	+	0.6090	60.90%
PPAR gamma	+	0.7374	73.74%
Honey bee toxicity	-	0.7164	71.64%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6066	60.66%
Fish aquatic toxicity	+	0.9140	91.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.75%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.74%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.82%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.74%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.47%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	95.50%	90.71%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.27%	92.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.09%	97.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	94.89%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	94.18%	91.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.39%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.22%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	92.18%	91.19%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	91.40%	92.88%
CHEMBL4588	P22894	Matrix metalloproteinase 8	90.86%	94.66%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.84%	96.90%
CHEMBL204	P00734	Thrombin	90.58%	96.01%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	90.35%	91.81%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.11%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.01%	95.50%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	89.71%	96.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.59%	82.69%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	88.84%	95.83%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.77%	94.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.57%	96.38%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.04%	93.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.84%	97.14%
CHEMBL4581	P52732	Kinesin-like protein 1	85.19%	93.18%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	83.88%	94.01%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.75%	97.29%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.73%	96.61%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.62%	95.89%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.54%	97.64%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.11%	95.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.01%	89.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.56%	89.00%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	81.66%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.16%	92.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11615051
• LOTUS: LTS0141335
• wikiData: Q77494003