1-(8,10,10,15,19-Pentamethyl-6-oxa-8-azapentacyclo[12.7.0.03,11.05,9.015,19]henicosa-1(21),2-dien-18-yl)ethanone

Details

• Internal ID: de7b9e7c-92cd-4541-8850-c57d0c00e45f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 1-(8,10,10,15,19-pentamethyl-6-oxa-8-azapentacyclo[12.7.0.03,11.05,9.015,19]henicosa-1(21),2-dien-18-yl)ethanone
• InChI: InChI=1S/C26H39NO2/c1-16(28)19-10-12-26(5)21-8-7-20-18(13-17(21)9-11-25(19,26)4)14-22-23(24(20,2)3)27(6)15-29-22/h9,13,19-23H,7-8,10-12,14-15H2,1-6H3
• InChI Key: RLOTYRQBXLCZBX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₉NO₂
• Molecular Weight: 397.60 g/mol
• Exact Mass: 397.298079487 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 5.37
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9816	98.16%
Caco-2	+	0.7222	72.22%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4762	47.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8143	81.43%
OATP1B3 inhibitior	+	0.9499	94.99%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9430	94.30%
P-glycoprotein inhibitior	-	0.5149	51.49%
P-glycoprotein substrate	-	0.5075	50.75%
CYP3A4 substrate	+	0.6663	66.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8191	81.91%
CYP3A4 inhibition	-	0.5915	59.15%
CYP2C9 inhibition	-	0.8454	84.54%
CYP2C19 inhibition	-	0.7257	72.57%
CYP2D6 inhibition	-	0.8815	88.15%
CYP1A2 inhibition	-	0.7464	74.64%
CYP2C8 inhibition	-	0.6579	65.79%
CYP inhibitory promiscuity	-	0.7646	76.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5463	54.63%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.9684	96.84%
Skin irritation	-	0.7738	77.38%
Skin corrosion	-	0.8265	82.65%
Ames mutagenesis	-	0.5619	56.19%
Human Ether-a-go-go-Related Gene inhibition	+	0.8162	81.62%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.7700	77.00%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.5882	58.82%
Acute Oral Toxicity (c)	III	0.5686	56.86%
Estrogen receptor binding	+	0.8202	82.02%
Androgen receptor binding	+	0.6874	68.74%
Thyroid receptor binding	+	0.7107	71.07%
Glucocorticoid receptor binding	+	0.7714	77.14%
Aromatase binding	+	0.5986	59.86%
PPAR gamma	+	0.5699	56.99%
Honey bee toxicity	-	0.8184	81.84%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8902	89.02%

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	98.22%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.29%	97.25%
CHEMBL2581	P07339	Cathepsin D	86.44%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.09%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.23%	93.04%
CHEMBL5028	O14672	ADAM10	82.21%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.70%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.15%	94.45%

Plants that contains it

• Buxus sempervirens

Cross-Links

• PubChem: 163192444
• LOTUS: LTS0101559
• wikiData: Q105240421