[(5R,6S,7R,10R)-10-benzoyloxy-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.5]dec-8-en-7-yl] benzoate

Details

• Internal ID: 57dac5aa-b329-40f9-9a5e-254a2c042435
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [(5R,6S,7R,10R)-10-benzoyloxy-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.5]dec-8-en-7-yl] benzoate
• InChI: InChI=1S/C24H24O7/c1-23(2)28-15-24(31-23)19(30-22(27)17-11-7-4-8-12-17)14-13-18(20(24)25)29-21(26)16-9-5-3-6-10-16/h3-14,18-20,25H,15H2,1-2H3/t18-,19-,20+,24+/m1/s1
• InChI Key: GUXOSGKSWVTZQO-FDGPYGQJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₄O₇
• Molecular Weight: 424.40 g/mol
• Exact Mass: 424.15220310 g/mol
• Topological Polar Surface Area (TPSA): 91.30 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9780	97.80%
Caco-2	-	0.6830	68.30%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8357	83.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9260	92.60%
OATP1B3 inhibitior	+	0.8412	84.12%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7788	77.88%
P-glycoprotein inhibitior	+	0.6918	69.18%
P-glycoprotein substrate	-	0.7879	78.79%
CYP3A4 substrate	+	0.5824	58.24%
CYP2C9 substrate	-	0.6315	63.15%
CYP2D6 substrate	-	0.8451	84.51%
CYP3A4 inhibition	-	0.7420	74.20%
CYP2C9 inhibition	-	0.7552	75.52%
CYP2C19 inhibition	-	0.8557	85.57%
CYP2D6 inhibition	-	0.9377	93.77%
CYP1A2 inhibition	-	0.8767	87.67%
CYP2C8 inhibition	+	0.5450	54.50%
CYP inhibitory promiscuity	-	0.8383	83.83%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4978	49.78%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.9080	90.80%
Skin irritation	-	0.7834	78.34%
Skin corrosion	-	0.9239	92.39%
Ames mutagenesis	-	0.6570	65.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5481	54.81%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	-	0.5178	51.78%
skin sensitisation	-	0.6787	67.87%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.7342	73.42%
Acute Oral Toxicity (c)	III	0.5807	58.07%
Estrogen receptor binding	+	0.7514	75.14%
Androgen receptor binding	-	0.5386	53.86%
Thyroid receptor binding	+	0.6098	60.98%
Glucocorticoid receptor binding	+	0.6544	65.44%
Aromatase binding	+	0.5296	52.96%
PPAR gamma	+	0.6826	68.26%
Honey bee toxicity	-	0.8561	85.61%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9896	98.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.78%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.47%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.68%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.92%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.54%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.89%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.86%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.48%	94.62%
CHEMBL1951	P21397	Monoamine oxidase A	87.41%	91.49%
CHEMBL5028	O14672	ADAM10	86.93%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.41%	91.07%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.39%	83.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.34%	91.19%

Plants that contains it

• Uvaria macclurei

Cross-Links

• PubChem: 102351124
• LOTUS: LTS0119888
• wikiData: Q105020752