N-Formylangustifoline

Details

• Internal ID: e858beb2-4967-4be5-abaa-2f7ae38a04ab
• Taxonomy: Organoheterocyclic compounds > Quinolizidines
• IUPAC Name: (1S,9S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbaldehyde
• SMILES (Canonical): C=CCC1C2CC(CN3C2CC(=O)CC3)CN1C=O
• SMILES (Isomeric): C=CCC1[C@H]2C[C@@H](CN3C2CC(=O)CC3)CN1C=O
• InChI: InChI=1S/C15H22N2O2/c1-2-3-14-13-6-11(9-17(14)10-18)8-16-5-4-12(19)7-15(13)16/h2,10-11,13-15H,1,3-9H2/t11-,13+,14?,15?/m0/s1
• InChI Key: UUCCIWFXLFBXOP-MWTAGDMHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂N₂O₂
• Molecular Weight: 262.35 g/mol
• Exact Mass: 262.168127949 g/mol
• Topological Polar Surface Area (TPSA): 40.60 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.07
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• UUCCIWFXLFBXOP-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9759	97.59%
Caco-2	+	0.8258	82.58%
Blood Brain Barrier	+	0.9862	98.62%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7722	77.22%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9359	93.59%
OATP1B3 inhibitior	+	0.9428	94.28%
MATE1 inhibitior	-	0.8413	84.13%
OCT2 inhibitior	+	0.8000	80.00%
BSEP inhibitior	-	0.8192	81.92%
P-glycoprotein inhibitior	-	0.9307	93.07%
P-glycoprotein substrate	-	0.5239	52.39%
CYP3A4 substrate	+	0.5419	54.19%
CYP2C9 substrate	-	0.7847	78.47%
CYP2D6 substrate	+	0.3583	35.83%
CYP3A4 inhibition	-	0.6297	62.97%
CYP2C9 inhibition	-	0.7162	71.62%
CYP2C19 inhibition	-	0.7157	71.57%
CYP2D6 inhibition	-	0.8989	89.89%
CYP1A2 inhibition	-	0.8154	81.54%
CYP2C8 inhibition	-	0.9014	90.14%
CYP inhibitory promiscuity	-	0.6755	67.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5391	53.91%
Eye corrosion	-	0.9797	97.97%
Eye irritation	-	0.8194	81.94%
Skin irritation	-	0.7319	73.19%
Skin corrosion	-	0.9091	90.91%
Ames mutagenesis	-	0.7037	70.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.3650	36.50%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.6543	65.43%
skin sensitisation	-	0.8679	86.79%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.6639	66.39%
Acute Oral Toxicity (c)	III	0.5201	52.01%
Estrogen receptor binding	-	0.8163	81.63%
Androgen receptor binding	-	0.5613	56.13%
Thyroid receptor binding	-	0.7178	71.78%
Glucocorticoid receptor binding	-	0.7007	70.07%
Aromatase binding	-	0.7122	71.22%
PPAR gamma	-	0.6222	62.22%
Honey bee toxicity	-	0.6996	69.96%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.6230	62.30%

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	93.74%	93.40%
CHEMBL2581	P07339	Cathepsin D	93.69%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.44%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.81%	97.25%
CHEMBL4588	P22894	Matrix metalloproteinase 8	88.05%	94.66%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.01%	90.71%
CHEMBL333	P08253	Matrix metalloproteinase-2	84.60%	96.31%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.16%	93.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.79%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.89%	91.11%
CHEMBL238	Q01959	Dopamine transporter	82.45%	95.88%
CHEMBL217	P14416	Dopamine D2 receptor	82.42%	95.62%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.01%	94.78%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.28%	89.34%
CHEMBL228	P31645	Serotonin transporter	80.89%	95.51%
CHEMBL1978	P11511	Cytochrome P450 19A1	80.52%	91.76%

Plants that contains it

• Lupinus linearis
• Lupinus polyphyllus

Cross-Links

• PubChem: 91747730
• LOTUS: LTS0061666
• wikiData: Q104253365