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

Details

• Internal ID: 8d55346b-04ca-43a8-8841-bfd717cde83e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: (1S,4S,6S,8S,9R,10R,13S,16S,17R,18S)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol
• InChI: InChI=1S/C23H37NO6/c1-4-24-9-21(10-25)6-5-14(26)23-12-7-11-13(29-2)8-22(28,15(12)17(11)27)16(20(23)24)18(30-3)19(21)23/h11-20,25-28H,4-10H2,1-3H3/t11?,12?,13-,14-,15?,16-,17-,18+,19+,20+,21-,22-,23-/m0/s1
• InChI Key: RQCXQGUVPFYJCE-BAWPDSNLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₇NO₆
• Molecular Weight: 423.50 g/mol
• Exact Mass: 423.26208790 g/mol
• Topological Polar Surface Area (TPSA): 103.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -0.15
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8195	81.95%
Caco-2	-	0.6963	69.63%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.8138	81.38%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.9272	92.72%
OATP1B3 inhibitior	+	0.9437	94.37%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.6764	67.64%
P-glycoprotein inhibitior	-	0.9006	90.06%
P-glycoprotein substrate	+	0.6515	65.15%
CYP3A4 substrate	+	0.6862	68.62%
CYP2C9 substrate	-	0.8228	82.28%
CYP2D6 substrate	+	0.4019	40.19%
CYP3A4 inhibition	-	0.9444	94.44%
CYP2C9 inhibition	-	0.8888	88.88%
CYP2C19 inhibition	-	0.8956	89.56%
CYP2D6 inhibition	-	0.9195	91.95%
CYP1A2 inhibition	-	0.9164	91.64%
CYP2C8 inhibition	-	0.5884	58.84%
CYP inhibitory promiscuity	-	0.9524	95.24%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6521	65.21%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.9224	92.24%
Skin irritation	-	0.7748	77.48%
Skin corrosion	-	0.9289	92.89%
Ames mutagenesis	-	0.6448	64.48%
Human Ether-a-go-go-Related Gene inhibition	+	0.7084	70.84%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	-	0.5639	56.39%
skin sensitisation	-	0.8592	85.92%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.8062	80.62%
Acute Oral Toxicity (c)	III	0.5327	53.27%
Estrogen receptor binding	+	0.6479	64.79%
Androgen receptor binding	+	0.6473	64.73%
Thyroid receptor binding	+	0.7013	70.13%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.6032	60.32%
PPAR gamma	+	0.5775	57.75%
Honey bee toxicity	-	0.7378	73.78%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.8787	87.87%

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	99.23%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.64%	97.25%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	96.05%	95.58%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.99%	96.38%
CHEMBL226	P30542	Adenosine A1 receptor	94.66%	95.93%
CHEMBL204	P00734	Thrombin	93.99%	96.01%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.16%	97.09%
CHEMBL1871	P10275	Androgen Receptor	92.73%	96.43%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.69%	85.14%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	91.76%	91.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.17%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.17%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.01%	95.89%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	86.95%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.93%	92.94%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.50%	92.86%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.89%	95.83%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.46%	95.50%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	85.20%	98.99%
CHEMBL2581	P07339	Cathepsin D	84.42%	98.95%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.20%	97.28%
CHEMBL221	P23219	Cyclooxygenase-1	84.00%	90.17%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.36%	90.24%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	82.61%	87.16%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.21%	96.77%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.55%	95.89%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	81.49%	92.38%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.18%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	81.02%	95.38%
CHEMBL2835	P23458	Tyrosine-protein kinase JAK1	80.96%	98.79%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.70%	97.50%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.69%	82.38%

Plants that contains it

• Aconitum toxicum

Cross-Links

• PubChem: 163185704
• LOTUS: LTS0030477
• wikiData: Q105243247