(15-Hydroxy-4,15,16,16-tetramethyl-5-oxatricyclo[10.3.1.04,6]hexadec-9-en-9-yl)methyl acetate

Details

• Internal ID: af219bd1-d0e1-4661-99e4-1ab81dd51405
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (15-hydroxy-4,15,16,16-tetramethyl-5-oxatricyclo[10.3.1.04,6]hexadec-9-en-9-yl)methyl acetate
• SMILES (Canonical): CC(=O)OCC1=CCC2CCC(C(C2(C)C)CCC3(C(O3)CC1)C)(C)O
• SMILES (Isomeric): CC(=O)OCC1=CCC2CCC(C(C2(C)C)CCC3(C(O3)CC1)C)(C)O
• InChI: InChI=1S/C22H36O4/c1-15(23)25-14-16-6-8-17-10-12-21(4,24)18(20(17,2)3)11-13-22(5)19(26-22)9-7-16/h6,17-19,24H,7-14H2,1-5H3
• InChI Key: GXUUJFVYGVUSPX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₄
• Molecular Weight: 364.50 g/mol
• Exact Mass: 364.26135963 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 4.40
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9887	98.87%
Caco-2	+	0.6345	63.45%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8131	81.31%
OATP2B1 inhibitior	-	0.8647	86.47%
OATP1B1 inhibitior	+	0.9088	90.88%
OATP1B3 inhibitior	+	0.9360	93.60%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5776	57.76%
BSEP inhibitior	+	0.9344	93.44%
P-glycoprotein inhibitior	-	0.6911	69.11%
P-glycoprotein substrate	-	0.7535	75.35%
CYP3A4 substrate	+	0.6519	65.19%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.8677	86.77%
CYP3A4 inhibition	-	0.7049	70.49%
CYP2C9 inhibition	-	0.5314	53.14%
CYP2C19 inhibition	-	0.6812	68.12%
CYP2D6 inhibition	-	0.9161	91.61%
CYP1A2 inhibition	-	0.6084	60.84%
CYP2C8 inhibition	-	0.6163	61.63%
CYP inhibitory promiscuity	-	0.8842	88.42%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6621	66.21%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.9200	92.00%
Skin irritation	-	0.6614	66.14%
Skin corrosion	-	0.9613	96.13%
Ames mutagenesis	-	0.6170	61.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3591	35.91%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.5669	56.69%
skin sensitisation	-	0.6229	62.29%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5071	50.71%
Acute Oral Toxicity (c)	III	0.6565	65.65%
Estrogen receptor binding	+	0.8149	81.49%
Androgen receptor binding	-	0.5335	53.35%
Thyroid receptor binding	+	0.6450	64.50%
Glucocorticoid receptor binding	+	0.8198	81.98%
Aromatase binding	+	0.6230	62.30%
PPAR gamma	+	0.5299	52.99%
Honey bee toxicity	-	0.8468	84.68%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5255	52.55%
Fish aquatic toxicity	+	0.9723	97.23%

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	98.36%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.30%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.26%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.07%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.81%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.43%	97.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.05%	97.28%
CHEMBL2581	P07339	Cathepsin D	84.02%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	83.14%	91.19%
CHEMBL4208	P20618	Proteasome component C5	82.77%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.36%	100.00%
CHEMBL5028	O14672	ADAM10	80.58%	97.50%

Plants that contains it

• Bursera suntui

Cross-Links

• PubChem: 163016639
• LOTUS: LTS0089602
• wikiData: Q105023414