[13-(2-Hydroxyethyl)-11-methyl-5-methylidene-18-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-yl] acetate

Details

• Internal ID: 01009ede-7147-4aec-b23d-19fe11908081
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids
• IUPAC Name: [13-(2-hydroxyethyl)-11-methyl-5-methylidene-18-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-yl] acetate
• InChI: InChI=1S/C24H35NO4/c1-15-17-11-19-23-7-4-6-22(3,13-25(14-23)9-10-26)18(23)5-8-24(19,20(28)12-17)21(15)29-16(2)27/h17-19,21,26H,1,4-14H2,2-3H3
• InChI Key: PDEBVCFOOWUIQC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₅NO₄
• Molecular Weight: 401.50 g/mol
• Exact Mass: 401.25660860 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.96
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8031	80.31%
Caco-2	+	0.5352	53.52%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5742	57.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8816	88.16%
OATP1B3 inhibitior	+	0.9343	93.43%
MATE1 inhibitior	-	0.8446	84.46%
OCT2 inhibitior	-	0.6349	63.49%
BSEP inhibitior	-	0.4808	48.08%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.5149	51.49%
CYP3A4 substrate	+	0.6911	69.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7458	74.58%
CYP3A4 inhibition	+	0.5441	54.41%
CYP2C9 inhibition	-	0.8905	89.05%
CYP2C19 inhibition	-	0.8990	89.90%
CYP2D6 inhibition	-	0.8889	88.89%
CYP1A2 inhibition	-	0.8263	82.63%
CYP2C8 inhibition	-	0.6786	67.86%
CYP inhibitory promiscuity	-	0.9221	92.21%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5542	55.42%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.8945	89.45%
Skin irritation	-	0.6786	67.86%
Skin corrosion	-	0.9097	90.97%
Ames mutagenesis	-	0.6954	69.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7260	72.60%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.5152	51.52%
skin sensitisation	-	0.8241	82.41%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.5430	54.30%
Acute Oral Toxicity (c)	III	0.6904	69.04%
Estrogen receptor binding	+	0.7901	79.01%
Androgen receptor binding	+	0.6673	66.73%
Thyroid receptor binding	+	0.6230	62.30%
Glucocorticoid receptor binding	+	0.8027	80.27%
Aromatase binding	+	0.6569	65.69%
PPAR gamma	+	0.5315	53.15%
Honey bee toxicity	-	0.7808	78.08%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8539	85.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.56%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.20%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.80%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.45%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	93.65%	94.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.63%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.12%	91.11%
CHEMBL228	P31645	Serotonin transporter	90.25%	95.51%
CHEMBL3524	P56524	Histone deacetylase 4	88.86%	92.97%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.17%	93.03%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.75%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.53%	94.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.93%	91.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.85%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.69%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.33%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	84.30%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.37%	93.04%
CHEMBL238	Q01959	Dopamine transporter	82.40%	95.88%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.31%	95.89%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.81%	98.46%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.55%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.40%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.01%	98.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.82%	95.83%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.10%	92.62%

Plants that contains it

• Spiraea japonica

Cross-Links

• PubChem: 163067591
• LOTUS: LTS0078885
• wikiData: Q105206356