methyl (1S,7S,8R,10S,12S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-11(15)-ene-10-carboxylate

Details

• Internal ID: 5d490299-9820-4820-b86b-b6a099e01321
• Taxonomy: Organoheterocyclic compounds > Quinolizidines
• IUPAC Name: methyl (1S,7S,8R,10S,12S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-11(15)-ene-10-carboxylate
• InChI: InChI=1S/C17H25NO3/c1-10-8-17-13-4-3-5-18(17)9-11(10)6-14(17)12(7-15(13)19)16(20)21-2/h6,10-13,15,19H,3-5,7-9H2,1-2H3/t10?,11-,12-,13+,15+,17-/m0/s1
• InChI Key: SUIJBINIABYIQD-CUPKMSOJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₅NO₃
• Molecular Weight: 291.40 g/mol
• Exact Mass: 291.18344366 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.59
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9722	97.22%
Caco-2	+	0.7981	79.81%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6615	66.15%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.9296	92.96%
OATP1B3 inhibitior	+	0.9511	95.11%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5849	58.49%
BSEP inhibitior	-	0.7684	76.84%
P-glycoprotein inhibitior	-	0.8873	88.73%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6726	67.26%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6971	69.71%
CYP3A4 inhibition	-	0.9389	93.89%
CYP2C9 inhibition	-	0.8567	85.67%
CYP2C19 inhibition	-	0.9220	92.20%
CYP2D6 inhibition	-	0.7398	73.98%
CYP1A2 inhibition	-	0.9201	92.01%
CYP2C8 inhibition	-	0.7416	74.16%
CYP inhibitory promiscuity	-	0.9831	98.31%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5546	55.46%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.9853	98.53%
Skin irritation	-	0.6998	69.98%
Skin corrosion	-	0.9040	90.40%
Ames mutagenesis	-	0.6178	61.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.6097	60.97%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8123	81.23%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9875	98.75%
Nephrotoxicity	-	0.5763	57.63%
Acute Oral Toxicity (c)	III	0.6311	63.11%
Estrogen receptor binding	-	0.6413	64.13%
Androgen receptor binding	+	0.6430	64.30%
Thyroid receptor binding	-	0.4898	48.98%
Glucocorticoid receptor binding	+	0.7145	71.45%
Aromatase binding	-	0.7236	72.36%
PPAR gamma	-	0.6809	68.09%
Honey bee toxicity	-	0.8378	83.78%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.6472	64.72%

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	98.23%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.59%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.73%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.06%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	85.35%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.30%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.10%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.66%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.05%	94.33%
CHEMBL221	P23219	Cyclooxygenase-1	82.35%	90.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.06%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.51%	95.89%
CHEMBL4208	P20618	Proteasome component C5	80.63%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102465497
• LOTUS: LTS0153444
• wikiData: Q104400581