(1Z)-S,S'-dimethyldihydroholomycin

Details

• Internal ID: b10b4864-1780-4654-a81a-1783481f42ea
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
• IUPAC Name: N-[(5Z)-4-methylsulfanyl-5-(methylsulfanylmethylidene)-2-oxopyrrol-3-yl]acetamide
• SMILES (Canonical): CC(=O)NC1=C(C(=CSC)NC1=O)SC
• SMILES (Isomeric): CC(=O)NC1=C(/C(=C/SC)/NC1=O)SC
• InChI: InChI=1S/C9H12N2O2S2/c1-5(12)10-7-8(15-3)6(4-14-2)11-9(7)13/h4H,1-3H3,(H,10,12)(H,11,13)/b6-4-
• InChI Key: NLSSAAYJAFOHJO-XQRVVYSFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂N₂O₂S₂
• Molecular Weight: 244.30 g/mol
• Exact Mass: 244.03401998 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 1.03
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9003	90.03%
Caco-2	-	0.5442	54.42%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4373	43.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9149	91.49%
OATP1B3 inhibitior	+	0.9418	94.18%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8984	89.84%
P-glycoprotein inhibitior	-	0.9382	93.82%
P-glycoprotein substrate	-	0.7408	74.08%
CYP3A4 substrate	-	0.5129	51.29%
CYP2C9 substrate	-	0.6126	61.26%
CYP2D6 substrate	-	0.8971	89.71%
CYP3A4 inhibition	-	0.8053	80.53%
CYP2C9 inhibition	-	0.7349	73.49%
CYP2C19 inhibition	-	0.7634	76.34%
CYP2D6 inhibition	-	0.9261	92.61%
CYP1A2 inhibition	-	0.6789	67.89%
CYP2C8 inhibition	-	0.9587	95.87%
CYP inhibitory promiscuity	-	0.5888	58.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.4940	49.40%
Eye corrosion	-	0.9533	95.33%
Eye irritation	-	0.6071	60.71%
Skin irritation	-	0.7788	77.88%
Skin corrosion	-	0.9330	93.30%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5634	56.34%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.6337	63.37%
skin sensitisation	-	0.8612	86.12%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.8238	82.38%
Acute Oral Toxicity (c)	III	0.6008	60.08%
Estrogen receptor binding	-	0.5951	59.51%
Androgen receptor binding	-	0.5915	59.15%
Thyroid receptor binding	-	0.6593	65.93%
Glucocorticoid receptor binding	-	0.6885	68.85%
Aromatase binding	-	0.7279	72.79%
PPAR gamma	-	0.6353	63.53%
Honey bee toxicity	-	0.8352	83.52%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.4926	49.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.77%	85.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.73%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.69%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.01%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	90.99%	83.82%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	89.65%	83.10%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	89.50%	88.84%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.05%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.28%	96.09%
CHEMBL255	P29275	Adenosine A2b receptor	81.70%	98.59%
CHEMBL3401	O75469	Pregnane X receptor	81.30%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 156581425
• LOTUS: LTS0111191
• wikiData: Q105181546