Thiocillin I

Details

• Internal ID: 28e3db11-5e39-416f-ad55-8702ace0bc3b
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: 2-[2-[(26E)-26-ethylidene-12,29-bis(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-(2-hydroxypropylamino)-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide
• InChI: InChI=1S/C48H49N13O10S6/c1-8-23(36(65)49-12-19(3)62)51-37(66)27-15-74-45(56-27)31-18-75-44(58-31)25-11-10-22-34(50-25)26-13-76-46(53-26)33(21(5)64)60-39(68)29-17-77-47(57-29)35(48(6,7)71)61-40(69)30-16-73-43(55-30)24(9-2)52-41(70)32(20(4)63)59-38(67)28-14-72-42(22)54-28/h8-11,13-21,32-33,35,62-64,71H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69)/b23-8+,24-9+
• InChI Key: FEORQDDAQBRWPT-NBBXXHIDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₄₉N₁₃O₁₀S₆
• Molecular Weight: 1160.40 g/mol
• Exact Mass: 1159.20496185 g/mol
• Topological Polar Surface Area (TPSA): 515.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 4.68
• H-Bond Acceptor: 23
• H-Bond Donor: 10
• Rotatable Bonds: 10

Synonyms

• 59979-01-0
• G-15-II
• FEORQDDAQBRWPT-NBBXXHIDSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7770	77.70%
Caco-2	-	0.8580	85.80%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6999	69.99%
OATP2B1 inhibitior	+	0.5602	56.02%
OATP1B1 inhibitior	+	0.8396	83.96%
OATP1B3 inhibitior	+	0.9348	93.48%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9702	97.02%
P-glycoprotein inhibitior	+	0.7437	74.37%
P-glycoprotein substrate	+	0.8265	82.65%
CYP3A4 substrate	+	0.7144	71.44%
CYP2C9 substrate	-	0.5942	59.42%
CYP2D6 substrate	-	0.8838	88.38%
CYP3A4 inhibition	-	0.8194	81.94%
CYP2C9 inhibition	-	0.7124	71.24%
CYP2C19 inhibition	-	0.6900	69.00%
CYP2D6 inhibition	-	0.9221	92.21%
CYP1A2 inhibition	-	0.7783	77.83%
CYP2C8 inhibition	+	0.7566	75.66%
CYP inhibitory promiscuity	-	0.7639	76.39%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5908	59.08%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.8975	89.75%
Skin irritation	-	0.7715	77.15%
Skin corrosion	-	0.9215	92.15%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6452	64.52%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8210	82.10%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.6071	60.71%
Acute Oral Toxicity (c)	III	0.5759	57.59%
Estrogen receptor binding	+	0.7029	70.29%
Androgen receptor binding	+	0.7603	76.03%
Thyroid receptor binding	+	0.7175	71.75%
Glucocorticoid receptor binding	+	0.7145	71.45%
Aromatase binding	+	0.6987	69.87%
PPAR gamma	+	0.7764	77.64%
Honey bee toxicity	-	0.7718	77.18%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.8037	80.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.21%	98.95%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	97.96%	93.03%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	96.77%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.61%	96.09%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	95.23%	95.71%
CHEMBL230	P35354	Cyclooxygenase-2	94.86%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.19%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.41%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	92.07%	94.73%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	90.94%	85.11%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	90.63%	83.10%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.47%	96.90%
CHEMBL213	P08588	Beta-1 adrenergic receptor	90.46%	95.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.18%	92.88%
CHEMBL3384	Q16512	Protein kinase N1	87.84%	80.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.79%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.60%	97.25%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	87.24%	81.58%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.76%	91.24%
CHEMBL2094135	Q96BI3	Gamma-secretase	86.11%	98.05%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.51%	94.00%
CHEMBL255	P29275	Adenosine A2b receptor	85.44%	98.59%
CHEMBL221	P23219	Cyclooxygenase-1	85.39%	90.17%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	85.39%	92.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.27%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.90%	93.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.30%	85.14%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.96%	100.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.87%	96.67%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	82.65%	88.81%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.36%	92.62%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.76%	100.00%
CHEMBL1801	P00747	Plasminogen	80.75%	92.44%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.64%	80.00%
CHEMBL2828	P48730	Casein kinase I delta	80.22%	93.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.07%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6446118
• LOTUS: LTS0269998
• wikiData: Q105104972