Thiomarinol C

Details

• Internal ID: 5aec8e01-a2e9-4193-bd5d-7be7e99f445b
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > N-arylamides
• IUPAC Name: [8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoate
• InChI: InChI=1S/C30H44N2O8S2/c1-18(14-23-28(37)27(36)21(16-40-23)11-9-10-19(2)20(3)33)15-25(35)39-13-8-6-4-5-7-12-24(34)32-26-29-22(17-41-42-29)31-30(26)38/h9-10,15,17,19-21,23,27-28,33,36-37H,4-8,11-14,16H2,1-3H3,(H,31,38)(H,32,34)/b10-9+,18-15+/t19-,20+,21+,23+,27-,28+/m1/s1
• InChI Key: KYCIRSXXQPEBCI-UYGPANRWSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄N₂O₈S₂
• Molecular Weight: 624.80 g/mol
• Exact Mass: 624.25390871 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 4.46
• H-Bond Acceptor: 10
• H-Bond Donor: 5
• Rotatable Bonds: 16

Synonyms

• CHEBI:66222
• Q27134760
• (5S)-1,5-anhydro-2-deoxy-2-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]-5-[(2E)-2-methyl-4-oxo-4-({8-oxo-8-[(5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)amino]octyl}oxy)but-2-en-1-yl]-L-arabinitol
• [8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoate
• [8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl](2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7358	73.58%
Caco-2	-	0.8470	84.70%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Nucleus	0.4267	42.67%
OATP2B1 inhibitior	-	0.5755	57.55%
OATP1B1 inhibitior	+	0.8344	83.44%
OATP1B3 inhibitior	+	0.9236	92.36%
MATE1 inhibitior	-	0.8846	88.46%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8211	82.11%
P-glycoprotein inhibitior	+	0.7111	71.11%
P-glycoprotein substrate	+	0.6807	68.07%
CYP3A4 substrate	+	0.7060	70.60%
CYP2C9 substrate	-	0.8087	80.87%
CYP2D6 substrate	-	0.8677	86.77%
CYP3A4 inhibition	-	0.5844	58.44%
CYP2C9 inhibition	-	0.7058	70.58%
CYP2C19 inhibition	-	0.6402	64.02%
CYP2D6 inhibition	-	0.8969	89.69%
CYP1A2 inhibition	-	0.7489	74.89%
CYP2C8 inhibition	+	0.4646	46.46%
CYP inhibitory promiscuity	-	0.7168	71.68%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5943	59.43%
Eye corrosion	-	0.9829	98.29%
Eye irritation	-	0.9324	93.24%
Skin irritation	-	0.7552	75.52%
Skin corrosion	-	0.9228	92.28%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4537	45.37%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.6446	64.46%
skin sensitisation	-	0.8417	84.17%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8951	89.51%
Acute Oral Toxicity (c)	III	0.6246	62.46%
Estrogen receptor binding	+	0.7829	78.29%
Androgen receptor binding	+	0.6979	69.79%
Thyroid receptor binding	-	0.5492	54.92%
Glucocorticoid receptor binding	+	0.6664	66.64%
Aromatase binding	+	0.6394	63.94%
PPAR gamma	+	0.6122	61.22%
Honey bee toxicity	-	0.7600	76.00%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5476	54.76%
Fish aquatic toxicity	+	0.9716	97.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.17%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.11%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.00%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.27%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.21%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.53%	99.23%
CHEMBL1829	O15379	Histone deacetylase 3	95.33%	95.00%
CHEMBL325	Q13547	Histone deacetylase 1	93.27%	95.92%
CHEMBL1937	Q92769	Histone deacetylase 2	92.47%	94.75%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	92.33%	89.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.94%	95.56%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	90.42%	95.71%
CHEMBL4040	P28482	MAP kinase ERK2	89.96%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	89.94%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.65%	89.34%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.45%	95.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.42%	91.07%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.34%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.08%	89.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	87.78%	89.44%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.53%	93.56%
CHEMBL4302	P08183	P-glycoprotein 1	87.45%	92.98%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.66%	90.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.98%	90.08%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.87%	97.29%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.34%	95.00%
CHEMBL255	P29275	Adenosine A2b receptor	83.13%	98.59%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.96%	93.00%
CHEMBL2535	P11166	Glucose transporter	81.16%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.70%	96.47%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.66%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.12%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9852119
• LOTUS: LTS0242592
• wikiData: Q27134760