14-Ethyl-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,21-diol

Details

• Internal ID: 28c2684b-bc1b-48aa-acf1-ed3580a99c6a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: 14-ethyl-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,21-diol
• SMILES (Canonical): CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7O)OC)OCO5)O)OC)C
• SMILES (Isomeric): CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7O)OC)OCO5)O)OC)C
• InChI: InChI=1S/C24H37NO6/c1-5-25-10-21(2)7-6-15(29-4)23-13-8-12-14(28-3)9-22(16(13)17(12)26)24(20(23)25,31-11-30-22)19(27)18(21)23/h12-20,26-27H,5-11H2,1-4H3
• InChI Key: RLBOHEVJVBXZQZ-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): 80.60 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.01
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5490	54.90%
Caco-2	-	0.5649	56.49%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.5582	55.82%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9077	90.77%
OATP1B3 inhibitior	+	0.9425	94.25%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.4897	48.97%
P-glycoprotein inhibitior	-	0.8902	89.02%
P-glycoprotein substrate	+	0.5938	59.38%
CYP3A4 substrate	+	0.7025	70.25%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3849	38.49%
CYP3A4 inhibition	-	0.9248	92.48%
CYP2C9 inhibition	-	0.9008	90.08%
CYP2C19 inhibition	-	0.8937	89.37%
CYP2D6 inhibition	-	0.9346	93.46%
CYP1A2 inhibition	-	0.9188	91.88%
CYP2C8 inhibition	+	0.6365	63.65%
CYP inhibitory promiscuity	-	0.8820	88.20%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5458	54.58%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.9002	90.02%
Skin irritation	-	0.8014	80.14%
Skin corrosion	-	0.9376	93.76%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6693	66.93%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	-	0.6320	63.20%
skin sensitisation	-	0.8651	86.51%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.6129	61.29%
Acute Oral Toxicity (c)	III	0.5138	51.38%
Estrogen receptor binding	+	0.7220	72.20%
Androgen receptor binding	+	0.7537	75.37%
Thyroid receptor binding	+	0.7473	74.73%
Glucocorticoid receptor binding	-	0.4747	47.47%
Aromatase binding	+	0.7269	72.69%
PPAR gamma	+	0.6401	64.01%
Honey bee toxicity	-	0.7049	70.49%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	-	0.5103	51.03%

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	98.98%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.23%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.97%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.06%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.47%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.86%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.57%	92.94%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.86%	92.62%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.55%	95.58%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.36%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	87.18%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.50%	95.89%
CHEMBL2581	P07339	Cathepsin D	84.16%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.95%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.84%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	83.27%	97.79%
CHEMBL226	P30542	Adenosine A1 receptor	83.01%	95.93%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.90%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.82%	96.77%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.90%	97.28%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.94%	89.62%
CHEMBL1871	P10275	Androgen Receptor	80.93%	96.43%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.69%	95.17%
CHEMBL259	P32245	Melanocortin receptor 4	80.49%	95.38%
CHEMBL204	P00734	Thrombin	80.13%	96.01%

Plants that contains it

• Delphinium elatum
• Delphinium yunnanense

Cross-Links

• PubChem: 14164999
• LOTUS: LTS0255717
• wikiData: Q105239767