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

Details

• Internal ID: 6203ce5c-a735-4125-be55-8bcd5015db5b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: (1S,2S,3S,4S,5R,6S,8S,9R,10R,13S,16S,17R,18R)-11-ethyl-6,8,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16-diol
• InChI: InChI=1S/C25H41NO6/c1-6-26-11-23(12-29-2)8-7-16(27)25-14-9-13-15(30-3)10-24(32-5,17(14)19(13)28)18(22(25)26)20(31-4)21(23)25/h13-22,27-28H,6-12H2,1-5H3/t13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-,25-/m0/s1
• InChI Key: DFEZSQMRHFPRME-LNEJQENQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₁NO₆
• Molecular Weight: 451.60 g/mol
• Exact Mass: 451.29338803 g/mol
• Topological Polar Surface Area (TPSA): 80.60 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.16
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9069	90.69%
Caco-2	-	0.5710	57.10%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Lysosomes	0.6764	67.64%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.9153	91.53%
OATP1B3 inhibitior	+	0.9406	94.06%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.5846	58.46%
P-glycoprotein inhibitior	-	0.8998	89.98%
P-glycoprotein substrate	+	0.6119	61.19%
CYP3A4 substrate	+	0.6899	68.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.5122	51.22%
CYP3A4 inhibition	-	0.8929	89.29%
CYP2C9 inhibition	-	0.9089	90.89%
CYP2C19 inhibition	-	0.9072	90.72%
CYP2D6 inhibition	-	0.9110	91.10%
CYP1A2 inhibition	-	0.9265	92.65%
CYP2C8 inhibition	+	0.5187	51.87%
CYP inhibitory promiscuity	-	0.9578	95.78%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6193	61.93%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9169	91.69%
Skin irritation	-	0.7848	78.48%
Skin corrosion	-	0.9304	93.04%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6945	69.45%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	-	0.5639	56.39%
skin sensitisation	-	0.8643	86.43%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.8140	81.40%
Acute Oral Toxicity (c)	III	0.5376	53.76%
Estrogen receptor binding	+	0.7183	71.83%
Androgen receptor binding	+	0.6616	66.16%
Thyroid receptor binding	+	0.6864	68.64%
Glucocorticoid receptor binding	-	0.4689	46.89%
Aromatase binding	+	0.6684	66.84%
PPAR gamma	+	0.6101	61.01%
Honey bee toxicity	-	0.7649	76.49%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	-	0.6361	63.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.17%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.01%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.48%	97.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	95.40%	95.58%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.46%	96.38%
CHEMBL226	P30542	Adenosine A1 receptor	92.44%	95.93%
CHEMBL4040	P28482	MAP kinase ERK2	92.34%	83.82%
CHEMBL1871	P10275	Androgen Receptor	92.11%	96.43%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.64%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	87.82%	90.17%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	86.56%	95.52%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.39%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.30%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.13%	92.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.45%	96.61%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.44%	91.03%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.83%	100.00%
CHEMBL228	P31645	Serotonin transporter	82.57%	95.51%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	82.56%	98.99%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	82.00%	92.38%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.52%	92.62%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.20%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.89%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.84%	94.45%
CHEMBL2581	P07339	Cathepsin D	80.28%	98.95%
CHEMBL259	P32245	Melanocortin receptor 4	80.24%	95.38%
CHEMBL1991	O14920	Inhibitor of nuclear factor kappa B kinase beta subunit	80.16%	97.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162891763
• LOTUS: LTS0159271
• wikiData: Q104977825