7-Acetylretronecine

Details

• Internal ID: 7a66e4a0-0fe5-4a54-a5a1-60366e5e95f3
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: [(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] acetate
• InChI: InChI=1S/C10H15NO3/c1-7(13)14-9-3-5-11-4-2-8(6-12)10(9)11/h2,9-10,12H,3-6H2,1H3/t9-,10?/m1/s1
• InChI Key: HMVVLENFARUUJW-YHMJZVADSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₅NO₃
• Molecular Weight: 197.23 g/mol
• Exact Mass: 197.10519334 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -0.08
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• HMVVLENFARUUJW-YHMJZVADSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9659	96.59%
Caco-2	+	0.5168	51.68%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5956	59.56%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.9518	95.18%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	-	0.9059	90.59%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.8999	89.99%
P-glycoprotein inhibitior	-	0.9838	98.38%
P-glycoprotein substrate	-	0.7585	75.85%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6799	67.99%
CYP3A4 inhibition	-	0.9553	95.53%
CYP2C9 inhibition	-	0.8923	89.23%
CYP2C19 inhibition	-	0.8797	87.97%
CYP2D6 inhibition	-	0.8447	84.47%
CYP1A2 inhibition	-	0.6787	67.87%
CYP2C8 inhibition	-	0.9642	96.42%
CYP inhibitory promiscuity	-	0.8335	83.35%
UGT catelyzed	-	0.6638	66.38%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4639	46.39%
Eye corrosion	-	0.9648	96.48%
Eye irritation	-	0.9104	91.04%
Skin irritation	-	0.7330	73.30%
Skin corrosion	-	0.8265	82.65%
Ames mutagenesis	-	0.7554	75.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6936	69.36%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.9750	97.50%
skin sensitisation	-	0.8304	83.04%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.5912	59.12%
Acute Oral Toxicity (c)	III	0.6559	65.59%
Estrogen receptor binding	-	0.9389	93.89%
Androgen receptor binding	-	0.7220	72.20%
Thyroid receptor binding	-	0.8342	83.42%
Glucocorticoid receptor binding	-	0.5792	57.92%
Aromatase binding	-	0.8435	84.35%
PPAR gamma	-	0.8446	84.46%
Honey bee toxicity	-	0.9429	94.29%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7255	72.55%
Fish aquatic toxicity	-	0.8147	81.47%

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	98.38%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.64%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.19%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.69%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.17%	94.45%

Plants that contains it

• Onosma arenaria

Cross-Links

• PubChem: 6429356
• LOTUS: LTS0031509
• wikiData: Q105030707