Uvarigranol E

Details

• Internal ID: c4715a74-d4bd-4f64-9ef3-c981a3be0436
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [5-(acetyloxymethyl)-4-benzoyloxy-5,6-dihydroxycyclohex-2-en-1-yl] benzoate
• SMILES (Canonical): CC(=O)OCC1(C(C=CC(C1O)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)O
• SMILES (Isomeric): CC(=O)OCC1(C(C=CC(C1O)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)O
• InChI: InChI=1S/C23H22O8/c1-15(24)29-14-23(28)19(31-22(27)17-10-6-3-7-11-17)13-12-18(20(23)25)30-21(26)16-8-4-2-5-9-16/h2-13,18-20,25,28H,14H2,1H3
• InChI Key: LVQXSADIPBMJHN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₂O₈
• Molecular Weight: 426.40 g/mol
• Exact Mass: 426.13146766 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.66
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• 176598-10-0
• Uvarigranol F
• CID 24721472

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9586	95.86%
Caco-2	-	0.8010	80.10%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8971	89.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9179	91.79%
OATP1B3 inhibitior	+	0.9369	93.69%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.4850	48.50%
P-glycoprotein inhibitior	+	0.5868	58.68%
P-glycoprotein substrate	-	0.7628	76.28%
CYP3A4 substrate	+	0.5589	55.89%
CYP2C9 substrate	-	0.7923	79.23%
CYP2D6 substrate	-	0.8702	87.02%
CYP3A4 inhibition	-	0.9513	95.13%
CYP2C9 inhibition	-	0.8727	87.27%
CYP2C19 inhibition	-	0.9172	91.72%
CYP2D6 inhibition	-	0.9243	92.43%
CYP1A2 inhibition	-	0.8279	82.79%
CYP2C8 inhibition	-	0.6105	61.05%
CYP inhibitory promiscuity	-	0.9546	95.46%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8532	85.32%
Carcinogenicity (trinary)	Non-required	0.6980	69.80%
Eye corrosion	-	0.9947	99.47%
Eye irritation	-	0.8623	86.23%
Skin irritation	-	0.7980	79.80%
Skin corrosion	-	0.9423	94.23%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6467	64.67%
Micronuclear	-	0.5249	52.49%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.7086	70.86%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6404	64.04%
Acute Oral Toxicity (c)	III	0.6824	68.24%
Estrogen receptor binding	+	0.7609	76.09%
Androgen receptor binding	-	0.5258	52.58%
Thyroid receptor binding	-	0.5303	53.03%
Glucocorticoid receptor binding	+	0.5598	55.98%
Aromatase binding	-	0.6784	67.84%
PPAR gamma	+	0.5908	59.08%
Honey bee toxicity	-	0.8468	84.68%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5955	59.55%
Fish aquatic toxicity	+	0.9881	98.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.19%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.90%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.56%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	94.34%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.06%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.87%	91.11%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.38%	94.08%
CHEMBL5028	O14672	ADAM10	85.85%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.81%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.78%	82.69%
CHEMBL2535	P11166	Glucose transporter	81.30%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.79%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.25%	96.95%

Plants that contains it

• Uvaria rufa

Cross-Links

• PubChem: 74315891
• LOTUS: LTS0187026
• wikiData: Q104399180