14-Ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-20-ol

Details

• Internal ID: ce6c2a11-ac45-473d-8572-fdfccf158466
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: 14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-20-ol
• SMILES (Canonical): CCN1CC2(CCC(C34C1C5(CC23O)C6(CC(C7CC4C6C7OC)OC)OCO5)OC)C
• SMILES (Isomeric): CCN1CC2(CCC(C34C1C5(CC23O)C6(CC(C7CC4C6C7OC)OC)OCO5)OC)C
• InChI: InChI=1S/C25H39NO6/c1-6-26-12-21(2)8-7-17(29-4)25-15-9-14-16(28-3)10-22(18(15)19(14)30-5)23(20(25)26,32-13-31-22)11-24(21,25)27/h14-20,27H,6-13H2,1-5H3
• InChI Key: SEPMSVSQWTXMHH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₉NO₆
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.27773796 g/mol
• Topological Polar Surface Area (TPSA): 69.60 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.81
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7137	71.37%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.6865	68.65%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.9009	90.09%
OATP1B3 inhibitior	+	0.9393	93.93%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.7642	76.42%
P-glycoprotein inhibitior	-	0.8671	86.71%
P-glycoprotein substrate	+	0.5578	55.78%
CYP3A4 substrate	+	0.7173	71.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3453	34.53%
CYP3A4 inhibition	-	0.7725	77.25%
CYP2C9 inhibition	-	0.8835	88.35%
CYP2C19 inhibition	-	0.8776	87.76%
CYP2D6 inhibition	-	0.9232	92.32%
CYP1A2 inhibition	-	0.9325	93.25%
CYP2C8 inhibition	+	0.6263	62.63%
CYP inhibitory promiscuity	-	0.9149	91.49%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5526	55.26%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.8825	88.25%
Skin irritation	-	0.7880	78.80%
Skin corrosion	-	0.9346	93.46%
Ames mutagenesis	-	0.6238	62.38%
Human Ether-a-go-go-Related Gene inhibition	+	0.6782	67.82%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	-	0.5194	51.94%
skin sensitisation	-	0.8673	86.73%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.5921	59.21%
Acute Oral Toxicity (c)	III	0.4115	41.15%
Estrogen receptor binding	+	0.7917	79.17%
Androgen receptor binding	+	0.7872	78.72%
Thyroid receptor binding	+	0.7260	72.60%
Glucocorticoid receptor binding	+	0.5732	57.32%
Aromatase binding	+	0.7442	74.42%
PPAR gamma	+	0.6875	68.75%
Honey bee toxicity	-	0.7433	74.33%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	-	0.5000	50.00%

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	98.95%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.12%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.46%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.49%	85.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.07%	92.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.66%	91.11%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.03%	95.58%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.68%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.49%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.90%	95.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.67%	97.28%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.67%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.40%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.27%	86.33%
CHEMBL204	P00734	Thrombin	85.90%	96.01%
CHEMBL2996	Q05655	Protein kinase C delta	85.61%	97.79%
CHEMBL3820	P35557	Hexokinase type IV	84.91%	91.96%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.56%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.52%	97.14%
CHEMBL1871	P10275	Androgen Receptor	83.95%	96.43%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.54%	82.38%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	83.47%	90.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.38%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.34%	89.05%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.88%	95.36%
CHEMBL2581	P07339	Cathepsin D	81.54%	98.95%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.40%	89.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.35%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	80.89%	95.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.60%	94.00%

Plants that contains it

• Delphinium nordhagenii

Cross-Links

• PubChem: 73019319
• LOTUS: LTS0152359
• wikiData: Q104888664