Sungsanpin

Details

• Internal ID: 735acef9-9ae4-42f2-a8c1-ece273251af7
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(3S,6S,12S,19S,22S,25S)-3-(4-aminobutyl)-12-benzyl-22-[(2S)-butan-2-yl]-6-(hydroxymethyl)-2,5,8,11,14,17,21,24-octaoxo-1,4,7,10,13,16,20,23-octazabicyclo[23.3.0]octacosane-19-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
• SMILES (Canonical): CCC(C)C1C(=O)NC(CC(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N1)CCCCN)CO)CC3=CC=CC=C3)C(=O)NC(CO)C(=O)NC(CC4=CC=CC=C4)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)NC(CC(C)C)C(=O)O
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N1)CCCCN)CO)CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C77H109N17O20/c1-7-44(6)65-75(111)89-55(34-61(98)80-36-62(99)84-52(31-45-19-10-8-11-20-45)66(102)81-38-64(101)85-57(39-95)71(107)86-50(25-16-17-27-78)76(112)94-28-18-26-60(94)74(110)93-65)70(106)92-58(40-96)72(108)87-53(32-46-21-12-9-13-22-46)67(103)82-37-63(100)83-51(29-42(2)3)68(104)91-59(41-97)73(109)88-54(69(105)90-56(77(113)114)30-43(4)5)33-47-35-79-49-24-15-14-23-48(47)49/h8-15,19-24,35,42-44,50-60,65,79,95-97H,7,16-18,25-34,36-41,78H2,1-6H3,(H,80,98)(H,81,102)(H,82,103)(H,83,100)(H,84,99)(H,85,101)(H,86,107)(H,87,108)(H,88,109)(H,89,111)(H,90,105)(H,91,104)(H,92,106)(H,93,110)(H,113,114)/t44-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,65-/m0/s1
• InChI Key: YXOZCEQVMZPWOG-YZZULCRUSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₇H₁₀₉N₁₇O₂₀
• Molecular Weight: 1592.80 g/mol
• Exact Mass: 1591.80347893 g/mol
• Topological Polar Surface Area (TPSA): 568.00 Ų
• XlogP: -1.80
• Atomic LogP (AlogP): -4.40
• H-Bond Acceptor: 20
• H-Bond Donor: 20
• Rotatable Bonds: 34

Synonyms

• CHEMBL2381503

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9132	91.32%
Caco-2	-	0.8647	86.47%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4088	40.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8284	82.84%
OATP1B3 inhibitior	+	0.9346	93.46%
MATE1 inhibitior	-	0.8266	82.66%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9701	97.01%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.8849	88.49%
CYP3A4 substrate	+	0.7567	75.67%
CYP2C9 substrate	-	0.8105	81.05%
CYP2D6 substrate	-	0.8051	80.51%
CYP3A4 inhibition	-	0.8496	84.96%
CYP2C9 inhibition	-	0.8644	86.44%
CYP2C19 inhibition	-	0.8887	88.87%
CYP2D6 inhibition	-	0.9093	90.93%
CYP1A2 inhibition	-	0.9079	90.79%
CYP2C8 inhibition	+	0.7843	78.43%
CYP inhibitory promiscuity	-	0.8627	86.27%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6154	61.54%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.8955	89.55%
Skin irritation	-	0.7945	79.45%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7231	72.31%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8943	89.43%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.6768	67.68%
Acute Oral Toxicity (c)	III	0.5439	54.39%
Estrogen receptor binding	+	0.5295	52.95%
Androgen receptor binding	+	0.6072	60.72%
Thyroid receptor binding	+	0.7482	74.82%
Glucocorticoid receptor binding	+	0.8193	81.93%
Aromatase binding	+	0.7836	78.36%
PPAR gamma	+	0.7283	72.83%
Honey bee toxicity	-	0.6653	66.53%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8822	88.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.99%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.84%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.53%	91.11%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	99.27%	97.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.22%	96.09%
CHEMBL1801	P00747	Plasminogen	98.43%	92.44%
CHEMBL221	P23219	Cyclooxygenase-1	98.36%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.47%	94.45%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	97.47%	82.38%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.21%	90.08%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	97.12%	97.14%
CHEMBL333	P08253	Matrix metalloproteinase-2	97.00%	96.31%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	96.74%	91.71%
CHEMBL220	P22303	Acetylcholinesterase	96.57%	94.45%
CHEMBL3310	Q96DB2	Histone deacetylase 11	96.54%	88.56%
CHEMBL1255126	O15151	Protein Mdm4	96.54%	90.20%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.21%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.68%	95.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	93.83%	98.33%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	93.52%	88.42%
CHEMBL4040	P28482	MAP kinase ERK2	93.48%	83.82%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	93.25%	90.71%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	92.99%	97.23%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	92.79%	91.81%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	91.75%	96.90%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	91.66%	96.67%
CHEMBL3176	O43603	Galanin receptor 2	91.56%	98.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	91.12%	95.83%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.92%	98.05%
CHEMBL4588	P22894	Matrix metalloproteinase 8	90.42%	94.66%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	90.37%	96.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.79%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.70%	99.17%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	89.31%	98.24%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	88.44%	98.94%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	88.43%	83.10%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	88.09%	99.09%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	87.98%	90.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.20%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.18%	89.00%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	86.97%	89.33%
CHEMBL217	P14416	Dopamine D2 receptor	86.35%	95.62%
CHEMBL2535	P11166	Glucose transporter	86.20%	98.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.16%	93.03%
CHEMBL3524	P56524	Histone deacetylase 4	85.93%	92.97%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	85.47%	96.28%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.44%	95.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.08%	100.00%
CHEMBL3202	P48147	Prolyl endopeptidase	84.82%	90.65%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.56%	96.47%
CHEMBL226	P30542	Adenosine A1 receptor	84.38%	95.93%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	84.21%	82.86%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.02%	89.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.53%	93.56%
CHEMBL3729	P22748	Carbonic anhydrase IV	83.15%	99.23%
CHEMBL255	P29275	Adenosine A2b receptor	83.10%	98.59%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	82.82%	96.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.81%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.17%	90.71%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	82.02%	100.00%
CHEMBL1293287	P14735	Insulin-degrading enzyme	81.88%	88.10%
CHEMBL3384	Q16512	Protein kinase N1	81.48%	80.71%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.14%	99.18%
CHEMBL2514	O95665	Neurotensin receptor 2	80.45%	100.00%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	80.42%	96.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71713252
• LOTUS: LTS0206852
• wikiData: Q77513842