11-Ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,14,16-tetrol

Details

• Internal ID: 2e616858-ea7e-49da-b132-c2a17e0bd1a5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids > Napelline-type diterpenoid alkaloids
• IUPAC Name: 11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,14,16-tetrol
• InChI: InChI=1S/C22H33NO4/c1-4-23-9-20(3)14-5-12-18(23)22(14,17(26)7-16(20)25)15-6-13(24)11-8-21(12,15)19(27)10(11)2/h11-19,24-27H,2,4-9H2,1,3H3
• InChI Key: UUHRXVLKKDUSLH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₃NO₄
• Molecular Weight: 375.50 g/mol
• Exact Mass: 375.24095853 g/mol
• Topological Polar Surface Area (TPSA): 84.20 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.76
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9159	91.59%
Caco-2	-	0.5935	59.35%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Lysosomes	0.7194	71.94%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9011	90.11%
OATP1B3 inhibitior	+	0.9500	95.00%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7817	78.17%
BSEP inhibitior	-	0.8738	87.38%
P-glycoprotein inhibitior	-	0.8449	84.49%
P-glycoprotein substrate	-	0.5259	52.59%
CYP3A4 substrate	+	0.6320	63.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.5168	51.68%
CYP3A4 inhibition	-	0.9642	96.42%
CYP2C9 inhibition	-	0.8989	89.89%
CYP2C19 inhibition	-	0.8579	85.79%
CYP2D6 inhibition	-	0.9363	93.63%
CYP1A2 inhibition	-	0.8792	87.92%
CYP2C8 inhibition	-	0.6409	64.09%
CYP inhibitory promiscuity	-	0.9179	91.79%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5280	52.80%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.8593	85.93%
Skin irritation	-	0.7395	73.95%
Skin corrosion	-	0.9112	91.12%
Ames mutagenesis	-	0.5328	53.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.6417	64.17%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.6045	60.45%
skin sensitisation	-	0.8264	82.64%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.9222	92.22%
Acute Oral Toxicity (c)	III	0.4887	48.87%
Estrogen receptor binding	+	0.7576	75.76%
Androgen receptor binding	+	0.6494	64.94%
Thyroid receptor binding	+	0.7417	74.17%
Glucocorticoid receptor binding	+	0.7024	70.24%
Aromatase binding	+	0.5961	59.61%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8441	84.41%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9324	93.24%

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	97.21%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.88%	97.25%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	93.67%	95.58%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.06%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.51%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.46%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	88.75%	95.93%
CHEMBL2581	P07339	Cathepsin D	87.99%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	87.88%	97.79%
CHEMBL1871	P10275	Androgen Receptor	86.70%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.50%	100.00%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	85.56%	87.16%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.47%	82.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.38%	95.89%
CHEMBL4208	P20618	Proteasome component C5	80.61%	90.00%

Plants that contains it

• Aconitum brunneum

Cross-Links

• PubChem: 163098908
• LOTUS: LTS0170517
• wikiData: Q105279335