(11-Ethyl-8,9,16-trihydroxy-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) acetate

Details

• Internal ID: 993d1169-6b75-444b-8d2d-525aa987a0df
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: (11-ethyl-8,9,16-trihydroxy-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) acetate
• SMILES (Canonical): CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)O)C
• SMILES (Isomeric): CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)O)C
• InChI: InChI=1S/C24H37NO6/c1-5-25-11-21(3)7-6-17(27)24-14-8-13-15(30-4)9-22(28,18(14)19(13)31-12(2)26)23(29,20(24)25)10-16(21)24/h13-20,27-29H,5-11H2,1-4H3
• InChI Key: UUCODHFMTSSSDN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₇NO₆
• Molecular Weight: 435.60 g/mol
• Exact Mass: 435.26208790 g/mol
• Topological Polar Surface Area (TPSA): 99.50 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.94
• H-Bond Acceptor: 7
• 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	-	0.5451	54.51%
Caco-2	-	0.6337	63.37%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5108	51.08%
OATP2B1 inhibitior	-	0.8646	86.46%
OATP1B1 inhibitior	+	0.9146	91.46%
OATP1B3 inhibitior	+	0.9342	93.42%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.4636	46.36%
P-glycoprotein inhibitior	-	0.7782	77.82%
P-glycoprotein substrate	+	0.5722	57.22%
CYP3A4 substrate	+	0.7234	72.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7620	76.20%
CYP3A4 inhibition	-	0.8537	85.37%
CYP2C9 inhibition	-	0.9128	91.28%
CYP2C19 inhibition	-	0.9248	92.48%
CYP2D6 inhibition	-	0.9423	94.23%
CYP1A2 inhibition	-	0.9263	92.63%
CYP2C8 inhibition	-	0.6012	60.12%
CYP inhibitory promiscuity	-	0.9798	97.98%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5801	58.01%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9080	90.80%
Skin irritation	-	0.7542	75.42%
Skin corrosion	-	0.9359	93.59%
Ames mutagenesis	-	0.6370	63.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4043	40.43%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.6796	67.96%
skin sensitisation	-	0.8764	87.64%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.7677	76.77%
Acute Oral Toxicity (c)	III	0.3709	37.09%
Estrogen receptor binding	+	0.8303	83.03%
Androgen receptor binding	+	0.7334	73.34%
Thyroid receptor binding	+	0.6660	66.60%
Glucocorticoid receptor binding	+	0.6079	60.79%
Aromatase binding	+	0.6830	68.30%
PPAR gamma	+	0.6229	62.29%
Honey bee toxicity	-	0.6584	65.84%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5645	56.45%
Fish aquatic toxicity	-	0.3681	36.81%

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	99.43%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.32%	97.25%
CHEMBL204	P00734	Thrombin	96.90%	96.01%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.98%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.50%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.60%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	92.29%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.24%	96.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.57%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.54%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.76%	100.00%
CHEMBL2581	P07339	Cathepsin D	89.08%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.93%	82.69%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.31%	94.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.18%	97.21%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.33%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.56%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.41%	93.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.00%	97.28%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	83.98%	95.36%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.02%	92.62%
CHEMBL221	P23219	Cyclooxygenase-1	82.82%	90.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.38%	95.50%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	81.86%	98.99%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.92%	97.14%
CHEMBL226	P30542	Adenosine A1 receptor	80.60%	95.93%
CHEMBL1871	P10275	Androgen Receptor	80.44%	96.43%

Plants that contains it

• Delphinium leroyi
• Delphinium nuttallianum

Cross-Links

• PubChem: 163106218
• LOTUS: LTS0203786
• wikiData: Q104403300