9-(Butyryl-2-ene) supinidine

Details

• Internal ID: 61033720-51d1-4d99-91f6-238110b6b41b
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-but-2-enoate
• InChI: InChI=1S/C12H17NO2/c1-2-4-12(14)15-9-10-6-8-13-7-3-5-11(10)13/h2,4,6,11H,3,5,7-9H2,1H3/b4-2+/t11-/m0/s1
• InChI Key: KTHGVVZUCVCGKR-FWEMWIAWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₇NO₂
• Molecular Weight: 207.27 g/mol
• Exact Mass: 207.125928785 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• KTHGVVZUCVCGKR-FWEMWIAWSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.8498	84.98%
Blood Brain Barrier	+	0.8631	86.31%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.5499	54.99%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9179	91.79%
OATP1B3 inhibitior	+	0.9483	94.83%
MATE1 inhibitior	-	0.8409	84.09%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.6650	66.50%
P-glycoprotein inhibitior	-	0.9895	98.95%
P-glycoprotein substrate	-	0.8555	85.55%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7953	79.53%
CYP3A4 inhibition	-	0.9606	96.06%
CYP2C9 inhibition	-	0.7566	75.66%
CYP2C19 inhibition	-	0.7828	78.28%
CYP2D6 inhibition	-	0.8206	82.06%
CYP1A2 inhibition	+	0.6376	63.76%
CYP2C8 inhibition	-	0.8767	87.67%
CYP inhibitory promiscuity	-	0.7067	70.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5075	50.75%
Eye corrosion	-	0.8788	87.88%
Eye irritation	-	0.7578	75.78%
Skin irritation	-	0.6474	64.74%
Skin corrosion	-	0.7367	73.67%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4189	41.89%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.8511	85.11%
skin sensitisation	-	0.7546	75.46%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5686	56.86%
Acute Oral Toxicity (c)	III	0.5690	56.90%
Estrogen receptor binding	-	0.9192	91.92%
Androgen receptor binding	-	0.7085	70.85%
Thyroid receptor binding	-	0.8259	82.59%
Glucocorticoid receptor binding	-	0.5961	59.61%
Aromatase binding	-	0.7245	72.45%
PPAR gamma	-	0.7914	79.14%
Honey bee toxicity	-	0.9431	94.31%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6055	60.55%
Fish aquatic toxicity	-	0.3751	37.51%

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	96.94%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.60%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.66%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.09%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.31%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.06%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.28%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.30%	99.17%

Plants that contains it

• Onosma arenaria

Cross-Links

• PubChem: 91747534
• LOTUS: LTS0242457
• wikiData: Q105145793