7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol

Details

• Internal ID: 69a5b900-2fab-4d78-9660-1bf4e0539e87
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: 7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
• SMILES (Canonical): COCC1=CCN2C1C(CC2)O
• SMILES (Isomeric): COCC1=CCN2C1C(CC2)O
• InChI: InChI=1S/C9H15NO2/c1-12-6-7-2-4-10-5-3-8(11)9(7)10/h2,8-9,11H,3-6H2,1H3
• InChI Key: MQRWVGJHYQMLSE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₅NO₂
• Molecular Weight: 169.22 g/mol
• Exact Mass: 169.110278721 g/mol
• Topological Polar Surface Area (TPSA): 32.70 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): 0.01
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9919	99.19%
Caco-2	+	0.7787	77.87%
Blood Brain Barrier	+	0.7381	73.81%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4647	46.47%
OATP2B1 inhibitior	-	0.8493	84.93%
OATP1B1 inhibitior	+	0.9454	94.54%
OATP1B3 inhibitior	+	0.9495	94.95%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.8611	86.11%
P-glycoprotein inhibitior	-	0.9845	98.45%
P-glycoprotein substrate	-	0.7023	70.23%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	+	0.6358	63.58%
CYP3A4 inhibition	-	0.9790	97.90%
CYP2C9 inhibition	-	0.9066	90.66%
CYP2C19 inhibition	-	0.8545	85.45%
CYP2D6 inhibition	-	0.6986	69.86%
CYP1A2 inhibition	-	0.7722	77.22%
CYP2C8 inhibition	-	0.9538	95.38%
CYP inhibitory promiscuity	-	0.9517	95.17%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4434	44.34%
Eye corrosion	-	0.9556	95.56%
Eye irritation	+	0.5813	58.13%
Skin irritation	-	0.6688	66.88%
Skin corrosion	-	0.7184	71.84%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5224	52.24%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	+	0.9750	97.50%
skin sensitisation	-	0.8249	82.49%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.5607	56.07%
Acute Oral Toxicity (c)	III	0.6053	60.53%
Estrogen receptor binding	-	0.9774	97.74%
Androgen receptor binding	-	0.7595	75.95%
Thyroid receptor binding	-	0.8041	80.41%
Glucocorticoid receptor binding	-	0.8498	84.98%
Aromatase binding	-	0.9096	90.96%
PPAR gamma	-	0.8823	88.23%
Honey bee toxicity	-	0.9318	93.18%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	-	0.9318	93.18%

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	98.85%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.57%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.46%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.34%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.14%	95.89%
CHEMBL4208	P20618	Proteasome component C5	83.55%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.24%	95.89%
CHEMBL1871	P10275	Androgen Receptor	80.78%	96.43%

Plants that contains it

• Crotalaria trifoliastrum

Cross-Links

• PubChem: 3360000
• LOTUS: LTS0243535
• wikiData: Q105170239