[11-Ethyl-4,8,17-trihydroxy-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-6-yl] 4-methoxybenzoate

Details

• Internal ID: 8c80568a-d606-40fd-b78b-715e658551fa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: [11-ethyl-4,8,17-trihydroxy-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-6-yl] 4-methoxybenzoate
• SMILES (Canonical): CCN1CC2(CCC(C34C1C(CC23O)C5(CC(C6CC4C5C6O)OC(=O)C7=CC=C(C=C7)OC)O)OC)COC
• SMILES (Isomeric): CCN1CC2(CCC(C34C1C(CC23O)C5(CC(C6CC4C5C6O)OC(=O)C7=CC=C(C=C7)OC)O)OC)COC
• InChI: InChI=1S/C31H43NO8/c1-5-32-15-28(16-37-2)11-10-23(39-4)31-20-12-19-22(40-27(34)17-6-8-18(38-3)9-7-17)14-29(35,24(20)25(19)33)21(26(31)32)13-30(28,31)36/h6-9,19-26,33,35-36H,5,10-16H2,1-4H3
• InChI Key: TYHZAQRLXNPKDD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₃NO₈
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.29886733 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.87
• H-Bond Acceptor: 9
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8374	83.74%
Caco-2	-	0.8025	80.25%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Lysosomes	0.5076	50.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8868	88.68%
OATP1B3 inhibitior	+	0.9373	93.73%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7349	73.49%
BSEP inhibitior	+	0.9722	97.22%
P-glycoprotein inhibitior	+	0.6188	61.88%
P-glycoprotein substrate	+	0.7445	74.45%
CYP3A4 substrate	+	0.7385	73.85%
CYP2C9 substrate	-	0.8137	81.37%
CYP2D6 substrate	-	0.6566	65.66%
CYP3A4 inhibition	-	0.8022	80.22%
CYP2C9 inhibition	-	0.8810	88.10%
CYP2C19 inhibition	-	0.8465	84.65%
CYP2D6 inhibition	-	0.8843	88.43%
CYP1A2 inhibition	-	0.8989	89.89%
CYP2C8 inhibition	+	0.7737	77.37%
CYP inhibitory promiscuity	-	0.8661	86.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6127	61.27%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.9286	92.86%
Skin irritation	-	0.7814	78.14%
Skin corrosion	-	0.9443	94.43%
Ames mutagenesis	-	0.6040	60.40%
Human Ether-a-go-go-Related Gene inhibition	+	0.7721	77.21%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.5702	57.02%
skin sensitisation	-	0.8761	87.61%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.8745	87.45%
Acute Oral Toxicity (c)	I	0.4266	42.66%
Estrogen receptor binding	+	0.8314	83.14%
Androgen receptor binding	+	0.7557	75.57%
Thyroid receptor binding	+	0.5841	58.41%
Glucocorticoid receptor binding	+	0.5633	56.33%
Aromatase binding	+	0.7062	70.62%
PPAR gamma	+	0.6797	67.97%
Honey bee toxicity	-	0.8312	83.12%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8724	87.24%

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	99.71%	96.09%
CHEMBL4208	P20618	Proteasome component C5	95.96%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.80%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.20%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	95.04%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.95%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.74%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.43%	98.95%
CHEMBL2535	P11166	Glucose transporter	89.93%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.43%	95.89%
CHEMBL3820	P35557	Hexokinase type IV	88.90%	91.96%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.25%	95.56%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	88.23%	92.67%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	87.45%	90.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.37%	96.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.33%	92.94%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.11%	91.07%
CHEMBL1871	P10275	Androgen Receptor	86.89%	96.43%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.64%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.32%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.14%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	84.86%	95.93%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.74%	93.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.23%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.44%	91.19%
CHEMBL5028	O14672	ADAM10	81.63%	97.50%
CHEMBL4302	P08183	P-glycoprotein 1	81.59%	92.98%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.44%	97.14%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.35%	95.83%

Plants that contains it

• Aconitum racemulosum
• Balanophora fungosa
• Balanophora harlandii
• Balanophora japonica

Cross-Links

• PubChem: 162922262
• LOTUS: LTS0000044
• wikiData: Q105249296