[2-[2-(3,4-Dihydroxyphenyl)-5-[(3,4-dihydroxyphenyl)methyl]-6-oxooxan-2-yl]-4-hydroxyoxolan-3-yl] 3,5-dihydroxybenzoate

Details

• Internal ID: f6e8a752-cb96-4ed5-81e2-dc64702f0698
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters > m-Hydroxybenzoic acid esters
• IUPAC Name: [2-[2-(3,4-dihydroxyphenyl)-5-[(3,4-dihydroxyphenyl)methyl]-6-oxooxan-2-yl]-4-hydroxyoxolan-3-yl] 3,5-dihydroxybenzoate
• SMILES (Canonical): C1CC(OC(=O)C1CC2=CC(=C(C=C2)O)O)(C3C(C(CO3)O)OC(=O)C4=CC(=CC(=C4)O)O)C5=CC(=C(C=C5)O)O
• SMILES (Isomeric): C1CC(OC(=O)C1CC2=CC(=C(C=C2)O)O)(C3C(C(CO3)O)OC(=O)C4=CC(=CC(=C4)O)O)C5=CC(=C(C=C5)O)O
• InChI: InChI=1S/C29H28O12/c30-18-9-16(10-19(31)12-18)27(37)40-25-24(36)13-39-26(25)29(17-2-4-21(33)23(35)11-17)6-5-15(28(38)41-29)7-14-1-3-20(32)22(34)8-14/h1-4,8-12,15,24-26,30-36H,5-7,13H2
• InChI Key: HBIPDNZXAWNFRY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₂₈O₁₂
• Molecular Weight: 568.50 g/mol
• Exact Mass: 568.15807632 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.30
• H-Bond Acceptor: 12
• H-Bond Donor: 7
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5430	54.30%
Caco-2	-	0.8925	89.25%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8747	87.47%
OATP2B1 inhibitior	-	0.8481	84.81%
OATP1B1 inhibitior	+	0.8490	84.90%
OATP1B3 inhibitior	+	0.9194	91.94%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9695	96.95%
P-glycoprotein inhibitior	+	0.7151	71.51%
P-glycoprotein substrate	-	0.5186	51.86%
CYP3A4 substrate	+	0.6827	68.27%
CYP2C9 substrate	-	0.7943	79.43%
CYP2D6 substrate	-	0.8380	83.80%
CYP3A4 inhibition	-	0.7278	72.78%
CYP2C9 inhibition	-	0.7592	75.92%
CYP2C19 inhibition	-	0.7927	79.27%
CYP2D6 inhibition	-	0.8895	88.95%
CYP1A2 inhibition	-	0.8714	87.14%
CYP2C8 inhibition	+	0.7318	73.18%
CYP inhibitory promiscuity	-	0.8690	86.90%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6381	63.81%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.8970	89.70%
Skin irritation	-	0.8256	82.56%
Skin corrosion	-	0.9500	95.00%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8017	80.17%
Micronuclear	-	0.6241	62.41%
Hepatotoxicity	-	0.5823	58.23%
skin sensitisation	-	0.8816	88.16%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7435	74.35%
Acute Oral Toxicity (c)	III	0.5574	55.74%
Estrogen receptor binding	+	0.8240	82.40%
Androgen receptor binding	+	0.8026	80.26%
Thyroid receptor binding	+	0.5294	52.94%
Glucocorticoid receptor binding	+	0.6191	61.91%
Aromatase binding	+	0.5318	53.18%
PPAR gamma	+	0.6715	67.15%
Honey bee toxicity	-	0.7023	70.23%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5350	53.50%
Fish aquatic toxicity	+	0.9561	95.61%

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	99.14%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.31%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.38%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.16%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.54%	89.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.98%	96.38%
CHEMBL204	P00734	Thrombin	88.74%	96.01%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.43%	92.62%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.49%	97.28%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.47%	95.89%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.82%	95.17%
CHEMBL340	P08684	Cytochrome P450 3A4	84.63%	91.19%
CHEMBL3194	P02766	Transthyretin	84.23%	90.71%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	84.11%	80.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.88%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.68%	94.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.03%	89.67%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	81.87%	95.53%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.45%	92.94%
CHEMBL4208	P20618	Proteasome component C5	81.36%	90.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.29%	85.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.21%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.62%	91.07%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.58%	95.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.03%	99.15%

Plants that contains it

• Chimarrhis turbinata

Cross-Links

• PubChem: 75966149
• LOTUS: LTS0078822
• wikiData: Q104167679