Emestrin H

Details

• Internal ID: db539a78-2609-4f47-8389-b91c0b2390e4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (1S,4R,7R,14S)-4-benzyl-14-hydroxy-4,7-bis(methylsulfanyl)-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-9,12-diene-3,6-dione
• InChI: InChI=1S/C20H22N2O4S2/c1-27-19(10-13-6-4-3-5-7-13)18(25)22-16-14(12-26-9-8-15(16)23)11-20(22,28-2)17(24)21-19/h3-9,12,15-16,23H,10-11H2,1-2H3,(H,21,24)/t15-,16-,19+,20+/m0/s1
• InChI Key: QWIIIAQJVPBQHG-XAMWDVODSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂N₂O₄S₂
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.10209953 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.87
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• CHEMBL3962363

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8520	85.20%
Caco-2	-	0.5467	54.67%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4265	42.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8566	85.66%
OATP1B3 inhibitior	+	0.9401	94.01%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6942	69.42%
P-glycoprotein inhibitior	-	0.5747	57.47%
P-glycoprotein substrate	+	0.5320	53.20%
CYP3A4 substrate	+	0.6000	60.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7946	79.46%
CYP3A4 inhibition	-	0.6178	61.78%
CYP2C9 inhibition	-	0.6886	68.86%
CYP2C19 inhibition	-	0.7033	70.33%
CYP2D6 inhibition	-	0.8265	82.65%
CYP1A2 inhibition	-	0.7074	70.74%
CYP2C8 inhibition	-	0.6115	61.15%
CYP inhibitory promiscuity	-	0.5997	59.97%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5211	52.11%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.9872	98.72%
Skin irritation	-	0.7567	75.67%
Skin corrosion	-	0.9226	92.26%
Ames mutagenesis	-	0.6754	67.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8259	82.59%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.7266	72.66%
skin sensitisation	-	0.8249	82.49%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.6152	61.52%
Acute Oral Toxicity (c)	III	0.4999	49.99%
Estrogen receptor binding	+	0.6449	64.49%
Androgen receptor binding	+	0.7030	70.30%
Thyroid receptor binding	+	0.5797	57.97%
Glucocorticoid receptor binding	+	0.5619	56.19%
Aromatase binding	+	0.5789	57.89%
PPAR gamma	-	0.5483	54.83%
Honey bee toxicity	-	0.8376	83.76%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8999	89.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.72%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.65%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.14%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.83%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.80%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.65%	97.09%
CHEMBL4208	P20618	Proteasome component C5	86.59%	90.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.30%	90.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.90%	94.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	80.57%	97.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.35%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132525254
• LOTUS: LTS0267498
• wikiData: Q105229191