[(1S,4S,5R,6S,7R,17S)-4-ethyl-7-hydroxy-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-5-yl] acetate

Details

• Internal ID: 7f2256eb-b35a-4d1a-942d-a5a39c9d98db
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: [(1S,4S,5R,6S,7R,17S)-4-ethyl-7-hydroxy-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-5-yl] acetate
• InChI: InChI=1S/C20H29NO7/c1-5-14-17(27-12(3)22)11(2)20(4,25)19(24)26-10-13-6-8-21-9-7-15(16(13)21)28-18(14)23/h6,11,14-17,25H,5,7-10H2,1-4H3/t11-,14-,15-,16-,17+,20+/m0/s1
• InChI Key: XIYZMOFCMDIBKI-RHWJFUIMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₉NO₇
• Molecular Weight: 395.40 g/mol
• Exact Mass: 395.19440226 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.81
• H-Bond Acceptor: 8
• 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	+	0.8577	85.77%
Caco-2	+	0.4931	49.31%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6340	63.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9071	90.71%
OATP1B3 inhibitior	+	0.9383	93.83%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.6736	67.36%
P-glycoprotein inhibitior	-	0.5470	54.70%
P-glycoprotein substrate	+	0.5799	57.99%
CYP3A4 substrate	+	0.6431	64.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7516	75.16%
CYP3A4 inhibition	-	0.7700	77.00%
CYP2C9 inhibition	-	0.9106	91.06%
CYP2C19 inhibition	-	0.9086	90.86%
CYP2D6 inhibition	-	0.8763	87.63%
CYP1A2 inhibition	-	0.8914	89.14%
CYP2C8 inhibition	-	0.8555	85.55%
CYP inhibitory promiscuity	-	0.9206	92.06%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Danger	0.7528	75.28%
Eye corrosion	-	0.9820	98.20%
Eye irritation	-	0.9651	96.51%
Skin irritation	-	0.7297	72.97%
Skin corrosion	-	0.9135	91.35%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5359	53.59%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.9750	97.50%
skin sensitisation	-	0.8247	82.47%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.7273	72.73%
Acute Oral Toxicity (c)	II	0.5121	51.21%
Estrogen receptor binding	+	0.6431	64.31%
Androgen receptor binding	+	0.6029	60.29%
Thyroid receptor binding	-	0.6678	66.78%
Glucocorticoid receptor binding	+	0.6575	65.75%
Aromatase binding	-	0.6230	62.30%
PPAR gamma	-	0.6524	65.24%
Honey bee toxicity	-	0.8039	80.39%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.3643	36.43%

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	98.45%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.47%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.25%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.74%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.65%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.47%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.40%	96.77%
CHEMBL2581	P07339	Cathepsin D	87.95%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.22%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.60%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.39%	95.56%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.87%	94.66%
CHEMBL5028	O14672	ADAM10	80.51%	97.50%

Plants that contains it

• Senecio ruwenzoriensis

Cross-Links

• PubChem: 162944193
• LOTUS: LTS0230598
• wikiData: Q105328806