N-acetyl-MY336-A

Details

• Internal ID: f17de17a-af72-4694-84e8-46ff55f6e052
• Taxonomy: Organoheterocyclic compounds > Tetrahydroisoquinolines
• IUPAC Name: 1-[(1R,3S)-8-hydroxy-1,3-bis(hydroxymethyl)-7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• SMILES (Canonical): CC1=CC2=C(C(N(C(C2)CO)C(=O)C)CO)C(=C1OC)O
• SMILES (Isomeric): CC1=CC2=C([C@@H](N([C@@H](C2)CO)C(=O)C)CO)C(=C1OC)O
• InChI: InChI=1S/C15H21NO5/c1-8-4-10-5-11(6-17)16(9(2)19)12(7-18)13(10)14(20)15(8)21-3/h4,11-12,17-18,20H,5-7H2,1-3H3/t11-,12-/m0/s1
• InChI Key: RTJBCLXCHUFISA-RYUDHWBXSA-N
• Popularity: 1 reference 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): 90.20 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.51
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7536	75.36%
Caco-2	+	0.4945	49.45%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6526	65.26%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.8949	89.49%
OATP1B3 inhibitior	+	0.9411	94.11%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.5925	59.25%
P-glycoprotein inhibitior	-	0.9514	95.14%
P-glycoprotein substrate	-	0.6682	66.82%
CYP3A4 substrate	+	0.5214	52.14%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	-	0.7438	74.38%
CYP3A4 inhibition	+	0.7541	75.41%
CYP2C9 inhibition	-	0.5854	58.54%
CYP2C19 inhibition	-	0.6318	63.18%
CYP2D6 inhibition	-	0.8766	87.66%
CYP1A2 inhibition	-	0.6990	69.90%
CYP2C8 inhibition	-	0.7805	78.05%
CYP inhibitory promiscuity	+	0.5922	59.22%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6902	69.02%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.8573	85.73%
Skin irritation	-	0.8072	80.72%
Skin corrosion	-	0.9529	95.29%
Ames mutagenesis	-	0.5728	57.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.6659	66.59%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	-	0.5146	51.46%
skin sensitisation	-	0.8961	89.61%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.8381	83.81%
Acute Oral Toxicity (c)	III	0.6699	66.99%
Estrogen receptor binding	-	0.5787	57.87%
Androgen receptor binding	-	0.5113	51.13%
Thyroid receptor binding	-	0.5258	52.58%
Glucocorticoid receptor binding	+	0.6423	64.23%
Aromatase binding	-	0.6987	69.87%
PPAR gamma	+	0.5213	52.13%
Honey bee toxicity	-	0.9232	92.32%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.6852	68.52%

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	97.21%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.35%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.40%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.98%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.53%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.52%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.27%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.18%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.34%	85.14%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.68%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.73%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	82.64%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.49%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.84%	91.19%
CHEMBL4208	P20618	Proteasome component C5	80.32%	90.00%

Plants that contains it

• Erythrina bidwillii
• Erythrina lysistemon

Cross-Links

• PubChem: 139590323
• LOTUS: LTS0261153
• wikiData: Q105275340