(1S,2R,3R,4S,5S,6S,8R,9R,10R,13R,16S,17R,18S)-11-ethyl-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,18-triol

Details

• Internal ID: 20083ca8-73f1-41f3-849f-2b49b9e7f812
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: (1S,2R,3R,4S,5S,6S,8R,9R,10R,13R,16S,17R,18S)-11-ethyl-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,18-triol
• InChI: InChI=1S/C23H37NO5/c1-5-24-10-21(2)7-6-14(29-4)23-12-8-11-13(28-3)9-22(27,15(12)17(11)25)16(20(23)24)18(26)19(21)23/h11-20,25-27H,5-10H2,1-4H3/t11-,12-,13+,14+,15-,16+,17+,18-,19-,20-,21+,22-,23+/m1/s1
• InChI Key: SVTDHBCGROFNFY-IXNKIKKASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₇NO₅
• Molecular Weight: 407.50 g/mol
• Exact Mass: 407.26717328 g/mol
• Topological Polar Surface Area (TPSA): 82.40 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.88
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8105	81.05%
Caco-2	-	0.5212	52.12%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.7486	74.86%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9335	93.35%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.6905	69.05%
P-glycoprotein inhibitior	-	0.8819	88.19%
P-glycoprotein substrate	+	0.6209	62.09%
CYP3A4 substrate	+	0.6835	68.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4514	45.14%
CYP3A4 inhibition	-	0.9534	95.34%
CYP2C9 inhibition	-	0.9070	90.70%
CYP2C19 inhibition	-	0.9025	90.25%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.9236	92.36%
CYP2C8 inhibition	+	0.4900	49.00%
CYP inhibitory promiscuity	-	0.9675	96.75%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6337	63.37%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9051	90.51%
Skin irritation	-	0.7699	76.99%
Skin corrosion	-	0.9220	92.20%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6670	66.70%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	-	0.6045	60.45%
skin sensitisation	-	0.8646	86.46%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.7862	78.62%
Acute Oral Toxicity (c)	III	0.4877	48.77%
Estrogen receptor binding	+	0.6891	68.91%
Androgen receptor binding	+	0.6622	66.22%
Thyroid receptor binding	+	0.7394	73.94%
Glucocorticoid receptor binding	-	0.5237	52.37%
Aromatase binding	+	0.6863	68.63%
PPAR gamma	+	0.5960	59.60%
Honey bee toxicity	-	0.7453	74.53%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	-	0.6509	65.09%

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	99.54%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.61%	97.25%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	96.52%	95.58%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.40%	85.14%
CHEMBL204	P00734	Thrombin	95.94%	96.01%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.41%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.19%	96.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.68%	92.94%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	91.41%	91.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.19%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.91%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.13%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	87.22%	95.93%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	86.83%	95.36%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	86.40%	98.99%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.25%	92.86%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.17%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	83.94%	90.17%
CHEMBL1871	P10275	Androgen Receptor	83.72%	96.43%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.66%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.29%	97.50%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.53%	82.38%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.25%	97.28%
CHEMBL4073	P09237	Matrix metalloproteinase 7	81.91%	97.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.24%	92.62%
CHEMBL3820	P35557	Hexokinase type IV	80.89%	91.96%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.50%	94.78%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.37%	95.89%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.25%	98.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.24%	94.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.07%	93.03%

Plants that contains it

• Delphinium munzianum

Cross-Links

• PubChem: 101929542
• LOTUS: LTS0252168
• wikiData: Q105262428