(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[[(5S,8S,11S,14S,17S,20S,23S)-20-(3-carbamimidamidopropyl)-3,6,9,12,15,18,21,26-octahydroxy-8-(3-hydroxy-3-iminopropyl)-5-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-14-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclohexacosa-3,6,9,12,15,18,21,26-octaen-23-yl]-hydroxymethylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

Details

• Internal ID: a29c3bfc-af37-4f22-850c-70de820c06a3
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[[(5S,8S,11S,14S,17S,20S,23S)-20-(3-carbamimidamidopropyl)-3,6,9,12,15,18,21,26-octahydroxy-8-(3-hydroxy-3-iminopropyl)-5-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-14-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclohexacosa-3,6,9,12,15,18,21,26-octaen-23-yl]-hydroxymethylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
• InChI: InChI=1S/C94H142N26O25/c1-13-50(12)77(91(142)114-65(33-46(4)5)92(143)120-31-17-21-68(120)93(144)145)119-90(141)76(49(10)11)118-85(136)64(37-70(96)125)112-87(138)67(43-122)115-82(133)63(36-53-39-99-44-104-53)105-73(128)41-103-88(139)74(47(6)7)116-84(135)62(35-52-38-101-56-19-15-14-18-55(52)56)111-80(131)59-27-29-71(126)102-40-72(127)106-66(42-121)86(137)109-58(26-28-69(95)124)79(130)110-60(32-45(2)3)83(134)117-75(48(8)9)89(140)113-61(34-51-22-24-54(123)25-23-51)81(132)107-57(78(129)108-59)20-16-30-100-94(97)98/h14-15,18-19,22-25,38-39,44-50,57-68,74-77,101,121-123H,13,16-17,20-21,26-37,40-43H2,1-12H3,(H2,95,124)(H2,96,125)(H,99,104)(H,102,126)(H,103,139)(H,105,128)(H,106,127)(H,107,132)(H,108,129)(H,109,137)(H,110,130)(H,111,131)(H,112,138)(H,113,140)(H,114,142)(H,115,133)(H,116,135)(H,117,134)(H,118,136)(H,119,141)(H,144,145)(H4,97,98,100)/t50-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,74-,75-,76-,77-/m0/s1
• InChI Key: MJXKYYQJGOCUNE-KBACZRJDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₄H₁₄₂N₂₆O₂₅
• Molecular Weight: 2036.30 g/mol
• Exact Mass: 2036.0672990 g/mol
• Topological Polar Surface Area (TPSA): 867.00 Ų
• XlogP: 7.80
• Atomic LogP (AlogP): 9.88
• H-Bond Acceptor: 26
• H-Bond Donor: 30
• Rotatable Bonds: 46

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9707	97.07%
Caco-2	-	0.8564	85.64%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4030	40.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7969	79.69%
OATP1B3 inhibitior	+	0.9314	93.14%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9542	95.42%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8679	86.79%
CYP3A4 substrate	+	0.7633	76.33%
CYP2C9 substrate	-	0.8016	80.16%
CYP2D6 substrate	-	0.8435	84.35%
CYP3A4 inhibition	-	0.6631	66.31%
CYP2C9 inhibition	-	0.8211	82.11%
CYP2C19 inhibition	-	0.7836	78.36%
CYP2D6 inhibition	-	0.8862	88.62%
CYP1A2 inhibition	-	0.8337	83.37%
CYP2C8 inhibition	+	0.8763	87.63%
CYP inhibitory promiscuity	-	0.8245	82.45%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5699	56.99%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.8953	89.53%
Skin irritation	-	0.7860	78.60%
Skin corrosion	-	0.9306	93.06%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7268	72.68%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8670	86.70%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.8451	84.51%
Acute Oral Toxicity (c)	III	0.5529	55.29%
Estrogen receptor binding	-	0.6077	60.77%
Androgen receptor binding	+	0.7739	77.39%
Thyroid receptor binding	+	0.8302	83.02%
Glucocorticoid receptor binding	+	0.8610	86.10%
Aromatase binding	+	0.8030	80.30%
PPAR gamma	+	0.7877	78.77%
Honey bee toxicity	-	0.6029	60.29%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.8738	87.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.95%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.74%	96.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	98.76%	97.64%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	97.77%	91.81%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.34%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.91%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	96.37%	90.20%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.47%	95.89%
CHEMBL2514	O95665	Neurotensin receptor 2	95.44%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	95.41%	98.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.20%	99.17%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	94.67%	96.25%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	93.97%	87.16%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.25%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.91%	100.00%
CHEMBL2535	P11166	Glucose transporter	92.70%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.70%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.89%	94.45%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	90.84%	85.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.96%	90.08%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.44%	96.90%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.40%	96.21%
CHEMBL3202	P48147	Prolyl endopeptidase	89.39%	90.65%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	88.98%	98.46%
CHEMBL217	P14416	Dopamine D2 receptor	88.19%	95.62%
CHEMBL4040	P28482	MAP kinase ERK2	87.63%	83.82%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.30%	93.56%
CHEMBL3310	Q96DB2	Histone deacetylase 11	86.89%	88.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.86%	96.47%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.73%	95.00%
CHEMBL1293287	P14735	Insulin-degrading enzyme	86.55%	88.10%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.03%	94.62%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	86.00%	97.23%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.58%	99.23%
CHEMBL4073	P09237	Matrix metalloproteinase 7	85.31%	97.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.94%	95.89%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	84.56%	100.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	84.30%	92.32%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	84.07%	96.69%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.04%	100.00%
CHEMBL1978	P11511	Cytochrome P450 19A1	82.40%	91.76%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.73%	100.00%
CHEMBL1075317	P61964	WD repeat-containing protein 5	80.56%	96.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.36%	95.50%
CHEMBL4208	P20618	Proteasome component C5	80.17%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163192051
• LOTUS: LTS0183714
• wikiData: Q105165717