(2S)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-hydroxypropanoic acid

Details

• Internal ID: 0e18da5c-cd3a-47f8-881e-be2f98e45c07
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids
• IUPAC Name: (2S)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-hydroxypropanoic acid
• InChI: InChI=1S/C15H21NO5/c1-2-8-5-10-9(3-4-13(10)18)11(6-8)14(19)16-12(7-17)15(20)21/h6,8-10,12,17H,2-5,7H2,1H3,(H,16,19)(H,20,21)/t8-,9+,10+,12+/m1/s1
• InChI Key: TUNPWIUIRCNHPM-WDCWCFNPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁NO₅
• Molecular Weight: 295.33 g/mol
• Exact Mass: 295.14197277 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.50
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9748	97.48%
Caco-2	-	0.6972	69.72%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7712	77.12%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.8500	85.00%
OATP1B3 inhibitior	+	0.9383	93.83%
MATE1 inhibitior	-	0.8864	88.64%
OCT2 inhibitior	-	0.8338	83.38%
BSEP inhibitior	-	0.9204	92.04%
P-glycoprotein inhibitior	-	0.9132	91.32%
P-glycoprotein substrate	-	0.6822	68.22%
CYP3A4 substrate	+	0.5430	54.30%
CYP2C9 substrate	-	0.7980	79.80%
CYP2D6 substrate	-	0.8981	89.81%
CYP3A4 inhibition	-	0.9545	95.45%
CYP2C9 inhibition	-	0.8828	88.28%
CYP2C19 inhibition	-	0.8241	82.41%
CYP2D6 inhibition	-	0.7959	79.59%
CYP1A2 inhibition	-	0.7731	77.31%
CYP2C8 inhibition	-	0.8792	87.92%
CYP inhibitory promiscuity	-	0.8687	86.87%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6912	69.12%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9445	94.45%
Skin irritation	-	0.7935	79.35%
Skin corrosion	-	0.9547	95.47%
Ames mutagenesis	-	0.7144	71.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.5083	50.83%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	-	0.5342	53.42%
skin sensitisation	-	0.8849	88.49%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7493	74.93%
Acute Oral Toxicity (c)	III	0.6526	65.26%
Estrogen receptor binding	-	0.5447	54.47%
Androgen receptor binding	+	0.5642	56.42%
Thyroid receptor binding	-	0.6791	67.91%
Glucocorticoid receptor binding	-	0.7125	71.25%
Aromatase binding	-	0.6723	67.23%
PPAR gamma	-	0.7997	79.97%
Honey bee toxicity	-	0.8984	89.84%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8067	80.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.61%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.64%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	92.03%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.71%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.43%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.16%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	85.56%	95.93%
CHEMBL340	P08684	Cytochrome P450 3A4	85.24%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.64%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.42%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.03%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.54%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 100929350
• LOTUS: LTS0061899
• wikiData: Q105264881