(2S)-N-[1-[(2S)-1-[1-[2-[(2S)-1-[1-[(2S)-2-[N-[(2S)-1-[1-[1-[(2S)-1-[(2S)-1,5-dihydroxy-1-[(2S)-1-(2-hydroxyethylamino)-3-phenylpropan-2-yl]imino-5-iminopentan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-2-hydroxyethyl]imino-1-hydroxy-2-methylpropan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]-2-[[(2S)-1-hydroxy-2-[[1-hydroxy-2-[[(2S)-1-hydroxy-2-[[1-hydroxy-2-[[hydroxy-[(2S)-1-[2-(1-hydroxyethylideneamino)-2-methylpropanoyl]pyrrolidin-2-yl]methylidene]amino]-2-methylpropylidene]amino]propylidene]amino]-2-methylpropylidene]amino]propylidene]amino]pentanediimidic acid

Details

• Internal ID: 1fbcafba-d72f-4c6d-b94f-941d9d5fd332
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-N-[1-[(2S)-1-[1-[2-[(2S)-1-[1-[(2S)-2-[N-[(2S)-1-[1-[1-[(2S)-1-[(2S)-1,5-dihydroxy-1-[(2S)-1-(2-hydroxyethylamino)-3-phenylpropan-2-yl]imino-5-iminopentan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-2-hydroxyethyl]imino-1-hydroxy-2-methylpropan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]-2-[[(2S)-1-hydroxy-2-[[1-hydroxy-2-[[(2S)-1-hydroxy-2-[[1-hydroxy-2-[[hydroxy-[(2S)-1-[2-(1-hydroxyethylideneamino)-2-methylpropanoyl]pyrrolidin-2-yl]methylidene]amino]-2-methylpropylidene]amino]propylidene]amino]-2-methylpropylidene]amino]propylidene]amino]pentanediimidic acid
• SMILES (Canonical): CC(C)CC(C(=NC(C)(C)C(=O)N1CCCC1C(=NC(C(C)C)C(=NC(C)(C)C(=NC(C)(C)C(=NC(CCC(=N)O)C(=NC(CCC(=N)O)C(=NC(CC2=CC=CC=C2)CNCCO)O)O)O)O)O)O)O)N=C(CN=C(C(C)(C)N=C(C(C(C)C)N=C(C(C)(C)N=C(C(CCC(=N)O)N=C(C(C)N=C(C(C)(C)N=C(C(C)N=C(C(C)(C)N=C(C3CCCN3C(=O)C(C)(C)N=C(C)O)O)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@@H](C(=N[C@@H](CCC(=N)O)C(=NC(C)(C)C(=N[C@@H](C(C)C)C(=NC(C)(C)C(=NCC(=N[C@@H](CC(C)C)C(=NC(C)(C)C(=O)N1CCC[C@H]1C(=N[C@@H](C(C)C)C(=NC(C)(C)C(=NC(C)(C)C(=N[C@@H](CCC(=N)O)C(=N[C@@H](CCC(=N)O)C(=N[C@@H](CC2=CC=CC=C2)CNCCO)O)O)O)O)O)O)O)O)O)O)O)O)O)N=C(C(C)(C)N=C([C@H](C)N=C(C(C)(C)N=C([C@@H]3CCCN3C(=O)C(C)(C)N=C(C)O)O)O)O)O
• InChI: InChI=1S/C94H156N24O24/c1-49(2)45-60(74(130)112-94(24,25)86(142)117-42-29-33-61(117)75(131)107-67(50(3)4)77(133)115-92(20,21)84(140)116-91(18,19)82(138)106-58(36-39-64(96)122)72(128)105-57(35-38-63(95)121)71(127)102-56(47-98-41-44-119)46-55-31-27-26-28-32-55)103-66(124)48-99-79(135)87(10,11)114-78(134)68(51(5)6)108-83(139)90(16,17)111-73(129)59(37-40-65(97)123)104-69(125)52(7)100-80(136)88(12,13)110-70(126)53(8)101-81(137)89(14,15)113-76(132)62-34-30-43-118(62)85(141)93(22,23)109-54(9)120/h26-28,31-32,49-53,56-62,67-68,98,119H,29-30,33-48H2,1-25H3,(H2,95,121)(H2,96,122)(H2,97,123)(H,99,135)(H,100,136)(H,101,137)(H,102,127)(H,103,124)(H,104,125)(H,105,128)(H,106,138)(H,107,131)(H,108,139)(H,109,120)(H,110,126)(H,111,129)(H,112,130)(H,113,132)(H,114,134)(H,115,133)(H,116,140)/t52-,53-,56-,57-,58-,59-,60-,61-,62-,67-,68-/m0/s1
• InChI Key: CRWYZHLCSZFGGI-FJZKTHDKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₄H₁₅₆N₂₄O₂₄
• Molecular Weight: 2006.40 g/mol
• Exact Mass: 2006.17578678 g/mol
• Topological Polar Surface Area (TPSA): 792.00 Ų
• XlogP: 8.70
• Atomic LogP (AlogP): 12.92
• H-Bond Acceptor: 25
• H-Bond Donor: 26
• Rotatable Bonds: 56

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7777	77.77%
Caco-2	-	0.8561	85.61%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5167	51.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8165	81.65%
OATP1B3 inhibitior	+	0.9361	93.61%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9573	95.73%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.8628	86.28%
CYP3A4 substrate	+	0.7364	73.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7077	70.77%
CYP3A4 inhibition	+	0.6622	66.22%
CYP2C9 inhibition	-	0.8624	86.24%
CYP2C19 inhibition	-	0.6976	69.76%
CYP2D6 inhibition	-	0.8427	84.27%
CYP1A2 inhibition	-	0.9272	92.72%
CYP2C8 inhibition	+	0.7905	79.05%
CYP inhibitory promiscuity	-	0.9805	98.05%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6317	63.17%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.8953	89.53%
Skin irritation	-	0.7839	78.39%
Skin corrosion	-	0.8948	89.48%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7082	70.82%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8515	85.15%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.9105	91.05%
Acute Oral Toxicity (c)	III	0.6440	64.40%
Estrogen receptor binding	-	0.6073	60.73%
Androgen receptor binding	+	0.7710	77.10%
Thyroid receptor binding	+	0.8151	81.51%
Glucocorticoid receptor binding	+	0.8514	85.14%
Aromatase binding	+	0.8222	82.22%
PPAR gamma	+	0.7767	77.67%
Honey bee toxicity	-	0.7085	70.85%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.7479	74.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.92%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.23%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	97.83%	90.17%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	97.18%	87.16%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.75%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.54%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.31%	93.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.67%	95.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	92.28%	98.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.27%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.51%	97.14%
CHEMBL2535	P11166	Glucose transporter	89.38%	98.75%
CHEMBL274	P51681	C-C chemokine receptor type 5	89.36%	98.77%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.36%	100.00%
CHEMBL5028	O14672	ADAM10	88.27%	97.50%
CHEMBL268	P43235	Cathepsin K	88.12%	96.85%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.02%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.91%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	87.05%	100.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	86.87%	96.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.81%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.59%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.34%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.18%	97.64%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.91%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.68%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.57%	95.89%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	83.88%	97.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.20%	98.75%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.16%	95.83%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.96%	94.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.11%	90.24%
CHEMBL1873	P00750	Tissue-type plasminogen activator	80.75%	93.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.73%	96.90%
CHEMBL2327	P21452	Neurokinin 2 receptor	80.67%	98.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163066298
• LOTUS: LTS0078422
• wikiData: Q104968988