[2-[5,7-Dihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate

Details

• Internal ID: f693a0f7-4aba-456b-a480-09ebd52b235e
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: [2-[5,7-dihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate
• SMILES (Canonical): C1=CC(=CC=C1C(=O)OC2C(C(C(OC2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O)O)CO)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C(=O)OC2C(C(C(OC2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O)O)CO)O)O)O
• InChI: InChI=1S/C34H34O18/c35-10-21-26(42)29(45)32(52-33(47)12-1-4-14(37)5-2-12)31(49-21)24-17(40)9-20-23(27(24)43)16(39)8-19(48-20)13-3-6-18(15(38)7-13)50-34-30(46)28(44)25(41)22(11-36)51-34/h1-9,21-22,25-26,28-32,34-38,40-46H,10-11H2
• InChI Key: KTLHNQIKDFYBAF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₃₄O₁₈
• Molecular Weight: 730.60 g/mol
• Exact Mass: 730.17451423 g/mol
• Topological Polar Surface Area (TPSA): 303.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -1.16
• H-Bond Acceptor: 18
• H-Bond Donor: 11
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6788	67.88%
Caco-2	-	0.8963	89.63%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.5329	53.29%
OATP2B1 inhibitior	-	0.5655	56.55%
OATP1B1 inhibitior	+	0.8439	84.39%
OATP1B3 inhibitior	+	0.9724	97.24%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8082	80.82%
P-glycoprotein inhibitior	+	0.6896	68.96%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6665	66.65%
CYP2C9 substrate	-	0.6341	63.41%
CYP2D6 substrate	-	0.8660	86.60%
CYP3A4 inhibition	-	0.9365	93.65%
CYP2C9 inhibition	-	0.9171	91.71%
CYP2C19 inhibition	-	0.9032	90.32%
CYP2D6 inhibition	-	0.9596	95.96%
CYP1A2 inhibition	-	0.9320	93.20%
CYP2C8 inhibition	+	0.8789	87.89%
CYP inhibitory promiscuity	-	0.8607	86.07%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6966	69.66%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.8960	89.60%
Skin irritation	-	0.8466	84.66%
Skin corrosion	-	0.9636	96.36%
Ames mutagenesis	-	0.5801	58.01%
Human Ether-a-go-go-Related Gene inhibition	+	0.6900	69.00%
Micronuclear	+	0.6533	65.33%
Hepatotoxicity	-	0.7821	78.21%
skin sensitisation	-	0.9177	91.77%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.9274	92.74%
Acute Oral Toxicity (c)	IV	0.5235	52.35%
Estrogen receptor binding	+	0.7634	76.34%
Androgen receptor binding	+	0.7330	73.30%
Thyroid receptor binding	+	0.5319	53.19%
Glucocorticoid receptor binding	+	0.5470	54.70%
Aromatase binding	-	0.4833	48.33%
PPAR gamma	+	0.7065	70.65%
Honey bee toxicity	-	0.6880	68.80%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.8498	84.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	98.64%	83.57%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.36%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.95%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	97.35%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.82%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	96.54%	96.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.73%	94.00%
CHEMBL3194	P02766	Transthyretin	95.32%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.87%	86.33%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	93.53%	95.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.65%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.69%	97.09%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.24%	83.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.53%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.29%	95.89%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.13%	95.64%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.39%	95.83%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	83.44%	89.23%
CHEMBL3232685	O00257	E3 SUMO-protein ligase CBX4	81.86%	93.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.13%	96.95%

Plants that contains it

• Gentiana asclepiadea

Cross-Links

• PubChem: 74977598
• LOTUS: LTS0030762
• wikiData: Q105145837