Cyclic (SCYVLPCFTVGCTCTSSQCFKNGTACGE)

Details

• Internal ID: c0cb067a-2594-4602-8637-ee9b1e6d89cc
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 3-[(3S,6S,9S,12R,15S,18S,24R,27S,30S,36S,39S,42S,45R,48S,51S,54S,57S,60R,63S,66R,72S,75S,78S,81R,84S)-39-(4-aminobutyl)-36-(2-amino-2-oxoethyl)-48-(3-amino-3-oxopropyl)-42,78-dibenzyl-30,57,63,75-tetrakis[(1R)-1-hydroxyethyl]-15,51,54-tris(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-27-methyl-3-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83-octacosaoxo-6,72-di(propan-2-yl)-12,24,45,60,66,81-hexakis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82-octacosazabicyclo[82.3.0]heptaoctacontan-18-yl]propanoic acid
• InChI: InChI=1S/C120H183N31O40S6/c1-54(2)37-73-120(191)151-36-20-26-83(151)113(184)143-81(52-196)110(181)133-70(39-63-23-16-13-17-24-63)104(175)148-95(61(11)158)119(190)147-90(55(3)4)114(185)126-43-87(163)129-78(49-193)111(182)149-94(60(10)157)118(189)144-82(53-197)112(183)150-93(59(9)156)117(188)139-76(47-154)106(177)138-74(45-152)105(176)131-68(31-33-84(122)160)101(172)141-79(50-194)108(179)132-69(38-62-21-14-12-15-22-62)102(173)130-66(25-18-19-35-121)99(170)135-72(41-85(123)161)97(168)124-44-88(164)145-92(58(8)155)116(187)127-57(7)96(167)140-77(48-192)98(169)125-42-86(162)128-67(32-34-89(165)166)100(171)137-75(46-153)107(178)142-80(51-195)109(180)134-71(40-64-27-29-65(159)30-28-64)103(174)146-91(56(5)6)115(186)136-73/h12-17,21-24,27-30,54-61,66-83,90-95,152-159,192-197H,18-20,25-26,31-53,121H2,1-11H3,(H2,122,160)(H2,123,161)(H,124,168)(H,125,169)(H,126,185)(H,127,187)(H,128,162)(H,129,163)(H,130,173)(H,131,176)(H,132,179)(H,133,181)(H,134,180)(H,135,170)(H,136,186)(H,137,171)(H,138,177)(H,139,188)(H,140,167)(H,141,172)(H,142,178)(H,143,184)(H,144,189)(H,145,164)(H,146,174)(H,147,190)(H,148,175)(H,149,182)(H,150,183)(H,165,166)/t57-,58+,59+,60+,61+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,90-,91-,92-,93-,94-,95-/m0/s1
• InChI Key: FTYACSQYTVPPEY-JIQJZISXSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂₀H₁₈₃N₃₁O₄₀S₆
• Molecular Weight: 2892.30 g/mol
• Exact Mass: 2891.1596416 g/mol
• Topological Polar Surface Area (TPSA): 1120.00 Ų
• XlogP: -8.30
• Atomic LogP (AlogP): -17.00
• H-Bond Acceptor: 46
• H-Bond Donor: 45
• Rotatable Bonds: 35

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7484	74.84%
Caco-2	-	0.8572	85.72%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5027	50.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8496	84.96%
OATP1B3 inhibitior	+	0.9405	94.05%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9542	95.42%
P-glycoprotein inhibitior	+	0.7417	74.17%
P-glycoprotein substrate	+	0.8995	89.95%
CYP3A4 substrate	+	0.7326	73.26%
CYP2C9 substrate	-	0.8063	80.63%
CYP2D6 substrate	-	0.7782	77.82%
CYP3A4 inhibition	-	0.8375	83.75%
CYP2C9 inhibition	-	0.9088	90.88%
CYP2C19 inhibition	-	0.8633	86.33%
CYP2D6 inhibition	-	0.8831	88.31%
CYP1A2 inhibition	-	0.9406	94.06%
CYP2C8 inhibition	+	0.7999	79.99%
CYP inhibitory promiscuity	-	0.9276	92.76%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6092	60.92%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.8952	89.52%
Skin irritation	-	0.7883	78.83%
Skin corrosion	-	0.9340	93.40%
Ames mutagenesis	-	0.7054	70.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7206	72.06%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8864	88.64%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.7348	73.48%
Acute Oral Toxicity (c)	III	0.5177	51.77%
Estrogen receptor binding	-	0.6158	61.58%
Androgen receptor binding	+	0.7371	73.71%
Thyroid receptor binding	+	0.8352	83.52%
Glucocorticoid receptor binding	+	0.8602	86.02%
Aromatase binding	+	0.8323	83.23%
PPAR gamma	+	0.7944	79.44%
Honey bee toxicity	-	0.6987	69.87%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9022	90.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.96%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.51%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.47%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.69%	91.11%
CHEMBL4071	P08311	Cathepsin G	98.20%	94.64%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	96.94%	82.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.24%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.46%	90.08%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	95.28%	96.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	94.87%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.03%	95.89%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.89%	97.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.48%	94.45%
CHEMBL3524	P56524	Histone deacetylase 4	93.35%	92.97%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.14%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.19%	99.17%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	91.15%	95.00%
CHEMBL4447	Q9Y337	Kallikrein 5	90.91%	87.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.83%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.72%	97.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.53%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	89.17%	97.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.33%	82.69%
CHEMBL1902	P62942	FK506-binding protein 1A	88.30%	97.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.81%	97.25%
CHEMBL4633	P22001	Voltage-gated potassium channel subunit Kv1.3	87.63%	100.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	87.29%	85.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.19%	90.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.89%	96.47%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.29%	95.50%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.55%	91.71%
CHEMBL2443	P49862	Kallikrein 7	84.32%	94.00%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	83.74%	97.43%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	83.44%	99.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.40%	90.93%
CHEMBL1293287	P14735	Insulin-degrading enzyme	82.94%	88.10%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.81%	95.50%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.44%	96.25%
CHEMBL206	P03372	Estrogen receptor alpha	81.47%	97.64%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.37%	99.18%
CHEMBL4581	P52732	Kinesin-like protein 1	81.01%	93.18%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	80.63%	98.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	80.25%	96.67%

Plants that contains it

• Leonia cymosa
• Palicourea lasiantha

Cross-Links

• PubChem: 16131662
• LOTUS: LTS0087804
• wikiData: Q105105584