[5-Acetyloxy-12-benzoyloxy-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

Details

• Internal ID: 3d34be84-7251-4d97-8e96-2dc4847c489e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans
• IUPAC Name: [5-acetyloxy-12-benzoyloxy-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
• InChI: InChI=1S/C31H36O8/c1-19(33)36-24-16-15-22(18-32)31-26(38-28(35)21-13-9-6-10-14-21)23(29(2,3)39-31)17-25(30(24,31)4)37-27(34)20-11-7-5-8-12-20/h5-14,22-26,32H,15-18H2,1-4H3
• InChI Key: PGZSQQPPVDUMHW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₆O₈
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.24101810 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.35
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9623	96.23%
Caco-2	-	0.6666	66.66%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8235	82.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8906	89.06%
OATP1B3 inhibitior	+	0.8576	85.76%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6114	61.14%
BSEP inhibitior	+	0.9407	94.07%
P-glycoprotein inhibitior	+	0.8563	85.63%
P-glycoprotein substrate	-	0.6397	63.97%
CYP3A4 substrate	+	0.6406	64.06%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8528	85.28%
CYP3A4 inhibition	-	0.6491	64.91%
CYP2C9 inhibition	+	0.5067	50.67%
CYP2C19 inhibition	-	0.6165	61.65%
CYP2D6 inhibition	-	0.9598	95.98%
CYP1A2 inhibition	-	0.7468	74.68%
CYP2C8 inhibition	+	0.7240	72.40%
CYP inhibitory promiscuity	-	0.8401	84.01%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6526	65.26%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9259	92.59%
Skin irritation	-	0.7481	74.81%
Skin corrosion	-	0.9466	94.66%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8816	88.16%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.6150	61.50%
skin sensitisation	-	0.9185	91.85%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.6711	67.11%
Acute Oral Toxicity (c)	III	0.4458	44.58%
Estrogen receptor binding	+	0.8095	80.95%
Androgen receptor binding	+	0.5664	56.64%
Thyroid receptor binding	+	0.5823	58.23%
Glucocorticoid receptor binding	+	0.7713	77.13%
Aromatase binding	+	0.6177	61.77%
PPAR gamma	+	0.6760	67.60%
Honey bee toxicity	-	0.8839	88.39%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5555	55.55%
Fish aquatic toxicity	+	0.9907	99.07%

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	97.35%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.32%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.53%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	92.00%	97.79%
CHEMBL2581	P07339	Cathepsin D	91.27%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.04%	97.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.62%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	86.59%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.27%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	85.89%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.36%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.85%	97.14%
CHEMBL5028	O14672	ADAM10	82.94%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.89%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.75%	99.17%

Plants that contains it

• Celastrus orbiculatus

Cross-Links

• PubChem: 74348713
• LOTUS: LTS0048036
• wikiData: Q105208821