15-Methoxy-4-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadeca-2(6),12,14-trien-3-one

Details

• Internal ID: b3bd5191-35d4-49a0-a960-32f5a4818001
• Taxonomy: Alkaloids and derivatives > Erythrina alkaloids > Erythrinanes
• IUPAC Name: 15-methoxy-4-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadeca-2(6),12,14-trien-3-one
• SMILES (Canonical): COC1=CC=C2CCN3C2(C1)C4=C(CC3)COC4=O
• SMILES (Isomeric): COC1=CC=C2CCN3C2(C1)C4=C(CC3)COC4=O
• InChI: InChI=1S/C15H17NO3/c1-18-12-3-2-11-5-7-16-6-4-10-9-19-14(17)13(10)15(11,16)8-12/h2-3H,4-9H2,1H3
• InChI Key: IMGJFYMIRXWOKA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₇NO₃
• Molecular Weight: 259.30 g/mol
• Exact Mass: 259.12084340 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.55
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9914	99.14%
Caco-2	+	0.8680	86.80%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6072	60.72%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.9440	94.40%
OATP1B3 inhibitior	+	0.9549	95.49%
MATE1 inhibitior	-	0.8609	86.09%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	+	0.5651	56.51%
P-glycoprotein inhibitior	-	0.9404	94.04%
P-glycoprotein substrate	-	0.8301	83.01%
CYP3A4 substrate	+	0.5717	57.17%
CYP2C9 substrate	-	0.7936	79.36%
CYP2D6 substrate	-	0.7205	72.05%
CYP3A4 inhibition	-	0.8942	89.42%
CYP2C9 inhibition	-	0.9367	93.67%
CYP2C19 inhibition	-	0.9025	90.25%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.9045	90.45%
CYP2C8 inhibition	-	0.9247	92.47%
CYP inhibitory promiscuity	-	0.8633	86.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4775	47.75%
Eye corrosion	-	0.9815	98.15%
Eye irritation	-	0.6510	65.10%
Skin irritation	-	0.7792	77.92%
Skin corrosion	-	0.9151	91.51%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	+	0.6198	61.98%
skin sensitisation	-	0.7921	79.21%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	+	0.6128	61.28%
Acute Oral Toxicity (c)	III	0.5855	58.55%
Estrogen receptor binding	-	0.6719	67.19%
Androgen receptor binding	+	0.6413	64.13%
Thyroid receptor binding	-	0.6121	61.21%
Glucocorticoid receptor binding	-	0.4901	49.01%
Aromatase binding	-	0.5129	51.29%
PPAR gamma	+	0.5325	53.25%
Honey bee toxicity	-	0.7883	78.83%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	-	0.3845	38.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5697	Q9GZT9	Egl nine homolog 1	96.15%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.77%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.46%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.39%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.84%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.92%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.88%	94.45%
CHEMBL321	P14780	Matrix metalloproteinase 9	86.33%	92.12%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.70%	86.33%
CHEMBL332	P03956	Matrix metalloproteinase-1	81.30%	94.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.99%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.82%	99.23%
CHEMBL4208	P20618	Proteasome component C5	80.48%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5315985
• NPASS: NPC67236