N-Formyldehydroanonaine

Details

• Internal ID: 94494dbf-f330-435c-b940-1c981c2e2ba1
• Taxonomy: Alkaloids and derivatives > Aporphines
• IUPAC Name: 3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene-11-carbaldehyde
• InChI: InChI=1S/C18H13NO3/c20-9-19-6-5-12-8-15-18(22-10-21-15)17-13-4-2-1-3-11(13)7-14(19)16(12)17/h1-4,7-9H,5-6,10H2
• InChI Key: BJAKWCXIVLYYNF-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₃NO₃
• Molecular Weight: 291.30 g/mol
• Exact Mass: 291.08954328 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.24
• H-Bond Acceptor: 3
• 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	+	0.9810	98.10%
Caco-2	+	0.9138	91.38%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6714	67.14%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.9384	93.84%
OATP1B3 inhibitior	+	0.9494	94.94%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7164	71.64%
BSEP inhibitior	+	0.7904	79.04%
P-glycoprotein inhibitior	-	0.7154	71.54%
P-glycoprotein substrate	-	0.8257	82.57%
CYP3A4 substrate	+	0.5441	54.41%
CYP2C9 substrate	-	0.7790	77.90%
CYP2D6 substrate	-	0.7352	73.52%
CYP3A4 inhibition	+	0.7443	74.43%
CYP2C9 inhibition	-	0.6611	66.11%
CYP2C19 inhibition	+	0.5497	54.97%
CYP2D6 inhibition	+	0.7911	79.11%
CYP1A2 inhibition	+	0.9088	90.88%
CYP2C8 inhibition	-	0.7811	78.11%
CYP inhibitory promiscuity	+	0.8522	85.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5542	55.42%
Eye corrosion	-	0.9828	98.28%
Eye irritation	-	0.8622	86.22%
Skin irritation	-	0.7099	70.99%
Skin corrosion	-	0.9145	91.45%
Ames mutagenesis	+	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5418	54.18%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5429	54.29%
skin sensitisation	-	0.8469	84.69%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7767	77.67%
Acute Oral Toxicity (c)	III	0.7277	72.77%
Estrogen receptor binding	+	0.7885	78.85%
Androgen receptor binding	+	0.7901	79.01%
Thyroid receptor binding	+	0.5742	57.42%
Glucocorticoid receptor binding	+	0.7520	75.20%
Aromatase binding	+	0.6591	65.91%
PPAR gamma	+	0.6761	67.61%
Honey bee toxicity	-	0.8690	86.90%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.7036	70.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.73%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.81%	95.56%
CHEMBL240	Q12809	HERG	93.65%	89.76%
CHEMBL230	P35354	Cyclooxygenase-2	89.98%	89.63%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.81%	86.33%
CHEMBL3384	Q16512	Protein kinase N1	87.36%	80.71%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.64%	96.77%
CHEMBL2581	P07339	Cathepsin D	85.55%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.91%	92.62%
CHEMBL3401	O75469	Pregnane X receptor	84.41%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.94%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.66%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.00%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.54%	99.23%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.64%	95.83%

Plants that contains it

• Telitoxicum krukovii

Cross-Links

• PubChem: 15214894
• LOTUS: LTS0054815
• wikiData: Q104936925