(1,5,9,13,17,17-Hexamethyl-8-oxatetracyclo[10.8.0.02,9.013,18]icos-5-en-19-yl) acetate

Details

• Internal ID: 31118412-af43-4a4b-833b-da124f7e9833
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: (1,5,9,13,17,17-hexamethyl-8-oxatetracyclo[10.8.0.02,9.013,18]icos-5-en-19-yl) acetate
• InChI: InChI=1S/C27H44O3/c1-18-9-10-22-26(6)17-20(30-19(2)28)23-24(3,4)13-8-14-25(23,5)21(26)11-15-27(22,7)29-16-12-18/h12,20-23H,8-11,13-17H2,1-7H3
• InChI Key: BTAWZZWVNLKTFR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₄O₃
• Molecular Weight: 416.60 g/mol
• Exact Mass: 416.32904526 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 6.70
• 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	+	0.9961	99.61%
Caco-2	+	0.5979	59.79%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7541	75.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8916	89.16%
OATP1B3 inhibitior	+	0.9641	96.41%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.9408	94.08%
P-glycoprotein inhibitior	+	0.6067	60.67%
P-glycoprotein substrate	-	0.8153	81.53%
CYP3A4 substrate	+	0.6893	68.93%
CYP2C9 substrate	-	0.8006	80.06%
CYP2D6 substrate	-	0.8582	85.82%
CYP3A4 inhibition	-	0.8547	85.47%
CYP2C9 inhibition	-	0.6833	68.33%
CYP2C19 inhibition	+	0.5954	59.54%
CYP2D6 inhibition	-	0.9040	90.40%
CYP1A2 inhibition	-	0.7126	71.26%
CYP2C8 inhibition	+	0.5078	50.78%
CYP inhibitory promiscuity	-	0.8046	80.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5081	50.81%
Eye corrosion	-	0.9813	98.13%
Eye irritation	-	0.9018	90.18%
Skin irritation	-	0.7499	74.99%
Skin corrosion	-	0.9812	98.12%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7755	77.55%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.7130	71.30%
Acute Oral Toxicity (c)	III	0.6442	64.42%
Estrogen receptor binding	+	0.7606	76.06%
Androgen receptor binding	+	0.6456	64.56%
Thyroid receptor binding	+	0.6486	64.86%
Glucocorticoid receptor binding	+	0.8673	86.73%
Aromatase binding	+	0.7076	70.76%
PPAR gamma	+	0.7163	71.63%
Honey bee toxicity	-	0.8205	82.05%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5755	57.55%
Fish aquatic toxicity	+	0.9893	98.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.26%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.58%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.69%	94.45%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	92.85%	94.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.82%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.51%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.76%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.19%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.15%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.70%	94.62%
CHEMBL2581	P07339	Cathepsin D	84.28%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.86%	95.89%
CHEMBL5028	O14672	ADAM10	82.52%	97.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.81%	96.95%

Plants that contains it

• Pteris pulchra

Cross-Links

• PubChem: 73105065
• LOTUS: LTS0061810
• wikiData: Q104945497