GE 2270 C2a

Details

• Internal ID: 0054782e-c16b-4634-ba2e-0759153d8ca1
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: 1-[2-[2-[21-(hydroxymethyl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide
• InChI: InChI=1S/C56H55N15O11S6/c1-24(2)39-55-70-42(36(88-55)19-81-4)47(78)59-16-38(74)67-43(44(75)25-9-6-5-7-10-25)54-66-33(23-86-54)52-63-30(20-84-52)40-26(50-64-31(21-83-50)46(77)61-28(15-37(73)58-3)53-69-41(48(79)68-39)35(17-72)87-53)12-13-27(60-40)51-65-32(22-85-51)49-62-29(18-82-49)56(80)71-14-8-11-34(71)45(57)76/h5-7,9-10,12-13,20-24,28-29,34,39,43-44,72,75H,8,11,14-19H2,1-4H3,(H2,57,76)(H,58,73)(H,59,78)(H,61,77)(H,67,74)(H,68,79)
• InChI Key: IIQOXAKYPRUUNK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₅₅N₁₅O₁₁S₆
• Molecular Weight: 1306.50 g/mol
• Exact Mass: 1305.25297467 g/mol
• Topological Polar Surface Area (TPSA): 540.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 5.12
• H-Bond Acceptor: 25
• H-Bond Donor: 8
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6959	69.59%
Caco-2	-	0.8615	86.15%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Lysosomes	0.4829	48.29%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8100	81.00%
OATP1B3 inhibitior	+	0.9298	92.98%
MATE1 inhibitior	-	0.8069	80.69%
OCT2 inhibitior	-	0.7311	73.11%
BSEP inhibitior	+	0.9789	97.89%
P-glycoprotein inhibitior	+	0.7431	74.31%
P-glycoprotein substrate	+	0.8473	84.73%
CYP3A4 substrate	+	0.7531	75.31%
CYP2C9 substrate	+	0.5984	59.84%
CYP2D6 substrate	-	0.8580	85.80%
CYP3A4 inhibition	-	0.8462	84.62%
CYP2C9 inhibition	-	0.7918	79.18%
CYP2C19 inhibition	-	0.8015	80.15%
CYP2D6 inhibition	-	0.8555	85.55%
CYP1A2 inhibition	-	0.8099	80.99%
CYP2C8 inhibition	+	0.8567	85.67%
CYP inhibitory promiscuity	-	0.9682	96.82%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6194	61.94%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.8966	89.66%
Skin irritation	-	0.7624	76.24%
Skin corrosion	-	0.9195	91.95%
Ames mutagenesis	-	0.5370	53.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6817	68.17%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8460	84.60%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	1.0000	100.00%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.7414	74.14%
Acute Oral Toxicity (c)	III	0.5857	58.57%
Estrogen receptor binding	+	0.6014	60.14%
Androgen receptor binding	+	0.7715	77.15%
Thyroid receptor binding	+	0.7417	74.17%
Glucocorticoid receptor binding	+	0.7598	75.98%
Aromatase binding	+	0.7335	73.35%
PPAR gamma	+	0.7653	76.53%
Honey bee toxicity	-	0.6289	62.89%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8279	82.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.42%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.34%	96.09%
CHEMBL261	P00915	Carbonic anhydrase I	98.41%	96.76%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.57%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	96.10%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.73%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.10%	90.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	94.10%	93.10%
CHEMBL3524	P56524	Histone deacetylase 4	93.11%	92.97%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.74%	86.33%
CHEMBL3384	Q16512	Protein kinase N1	92.44%	80.71%
CHEMBL204	P00734	Thrombin	91.49%	96.01%
CHEMBL2243	O00519	Anandamide amidohydrolase	91.22%	97.53%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.04%	93.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.94%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.22%	94.45%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.18%	97.64%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	88.91%	97.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	88.86%	95.83%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	88.83%	98.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.81%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.58%	93.03%
CHEMBL213	P08588	Beta-1 adrenergic receptor	87.50%	95.56%
CHEMBL4208	P20618	Proteasome component C5	87.15%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.07%	97.09%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	85.75%	96.67%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	85.48%	82.86%
CHEMBL5028	O14672	ADAM10	85.42%	97.50%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	83.37%	96.28%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.75%	95.89%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	82.55%	96.03%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.46%	95.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.44%	82.69%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.94%	96.39%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.48%	89.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.16%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.10%	99.15%
CHEMBL4447	Q9Y337	Kallikrein 5	80.61%	87.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.08%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16148240
• LOTUS: LTS0135447
• wikiData: Q77563017