(2S,10S,13S,15R)-2-hydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one

Details

• Internal ID: 0549bf35-9445-4d01-9c65-4cc8a5016072
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2S,10S,13S,15R)-2-hydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one
• InChI: InChI=1S/C16H25NO3/c1-11-8-12-9-14(18)13-4-2-6-17(20)7-3-5-16(12,19)15(13,17)10-11/h11-13,19H,2-10H2,1H3/t11-,12+,13-,15?,16+,17?/m1/s1
• InChI Key: APTCUMFGOJPFRU-QUNODARRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₅NO₃
• Molecular Weight: 279.37 g/mol
• Exact Mass: 279.18344366 g/mol
• Topological Polar Surface Area (TPSA): 55.40 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.99
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5901	59.01%
Caco-2	+	0.6313	63.13%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.4583	45.83%
OATP2B1 inhibitior	-	0.8484	84.84%
OATP1B1 inhibitior	+	0.9198	91.98%
OATP1B3 inhibitior	+	0.9425	94.25%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9017	90.17%
P-glycoprotein inhibitior	-	0.9133	91.33%
P-glycoprotein substrate	-	0.7154	71.54%
CYP3A4 substrate	+	0.5830	58.30%
CYP2C9 substrate	-	0.8049	80.49%
CYP2D6 substrate	-	0.8264	82.64%
CYP3A4 inhibition	-	0.7185	71.85%
CYP2C9 inhibition	-	0.8880	88.80%
CYP2C19 inhibition	-	0.8418	84.18%
CYP2D6 inhibition	-	0.8080	80.80%
CYP1A2 inhibition	-	0.8614	86.14%
CYP2C8 inhibition	-	0.8667	86.67%
CYP inhibitory promiscuity	-	0.9893	98.93%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.4858	48.58%
Eye corrosion	-	0.9783	97.83%
Eye irritation	-	0.5561	55.61%
Skin irritation	-	0.7413	74.13%
Skin corrosion	-	0.8988	89.88%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7444	74.44%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.5199	51.99%
skin sensitisation	-	0.8251	82.51%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.5683	56.83%
Acute Oral Toxicity (c)	III	0.6508	65.08%
Estrogen receptor binding	+	0.7822	78.22%
Androgen receptor binding	+	0.7012	70.12%
Thyroid receptor binding	-	0.6468	64.68%
Glucocorticoid receptor binding	+	0.5877	58.77%
Aromatase binding	+	0.5956	59.56%
PPAR gamma	-	0.7484	74.84%
Honey bee toxicity	-	0.8992	89.92%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	-	0.8155	81.55%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL220	P22303	Acetylcholinesterase	590 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.25%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.06%	97.09%
CHEMBL1902	P62942	FK506-binding protein 1A	91.06%	97.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.80%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.65%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.98%	91.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.00%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.35%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.92%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.05%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.27%	99.23%
CHEMBL1871	P10275	Androgen Receptor	80.07%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102216960
• LOTUS: LTS0051847
• wikiData: Q104916527