7-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one

Details

• Internal ID: e08c886e-5faf-4cfe-93e5-6bb0f97bc01c
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one
• SMILES (Canonical): C1C(C(C(C(O1)C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O
• SMILES (Isomeric): C1C(C(C(C(O1)C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O
• InChI: InChI=1S/C32H38O19/c33-7-17-22(39)25(42)28(45)31(49-17)51-30-27(44)23(40)18(8-34)50-32(30)48-16-6-15-19(12(36)5-14(47-15)10-1-3-11(35)4-2-10)24(41)20(16)29-26(43)21(38)13(37)9-46-29/h1-6,13,17-18,21-23,25-35,37-45H,7-9H2
• InChI Key: SRRUXSRMDOJDBH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₈O₁₉
• Molecular Weight: 726.60 g/mol
• Exact Mass: 726.20072898 g/mol
• Topological Polar Surface Area (TPSA): 315.00 Ų
• XlogP: -3.10
• Atomic LogP (AlogP): -3.97
• H-Bond Acceptor: 19
• H-Bond Donor: 12
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5110	51.10%
Caco-2	-	0.9158	91.58%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.4988	49.88%
OATP2B1 inhibitior	-	0.7067	70.67%
OATP1B1 inhibitior	+	0.8371	83.71%
OATP1B3 inhibitior	+	0.9174	91.74%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6420	64.20%
P-glycoprotein inhibitior	-	0.5614	56.14%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6687	66.87%
CYP2C9 substrate	-	0.6643	66.43%
CYP2D6 substrate	-	0.8569	85.69%
CYP3A4 inhibition	-	0.9373	93.73%
CYP2C9 inhibition	-	0.9644	96.44%
CYP2C19 inhibition	-	0.9395	93.95%
CYP2D6 inhibition	-	0.9332	93.32%
CYP1A2 inhibition	-	0.9304	93.04%
CYP2C8 inhibition	+	0.7517	75.17%
CYP inhibitory promiscuity	-	0.8779	87.79%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6882	68.82%
Eye corrosion	-	0.9940	99.40%
Eye irritation	-	0.9026	90.26%
Skin irritation	-	0.8205	82.05%
Skin corrosion	-	0.9667	96.67%
Ames mutagenesis	+	0.6336	63.36%
Human Ether-a-go-go-Related Gene inhibition	+	0.6823	68.23%
Micronuclear	+	0.6433	64.33%
Hepatotoxicity	-	0.7912	79.12%
skin sensitisation	-	0.9071	90.71%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.9758	97.58%
Acute Oral Toxicity (c)	III	0.4508	45.08%
Estrogen receptor binding	+	0.7917	79.17%
Androgen receptor binding	+	0.7045	70.45%
Thyroid receptor binding	-	0.5120	51.20%
Glucocorticoid receptor binding	-	0.5877	58.77%
Aromatase binding	+	0.6320	63.20%
PPAR gamma	+	0.7573	75.73%
Honey bee toxicity	-	0.6435	64.35%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.7253	72.53%

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	99.73%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.18%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.41%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.14%	94.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	95.23%	83.57%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.75%	96.21%
CHEMBL220	P22303	Acetylcholinesterase	93.11%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.53%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.60%	97.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	88.13%	95.78%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.18%	95.83%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.95%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.49%	95.89%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	85.40%	89.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.39%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.16%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.11%	86.92%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.77%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	83.64%	94.73%
CHEMBL3891	P07384	Calpain 1	82.47%	93.04%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.02%	99.15%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.27%	80.33%

Plants that contains it

• Cerastium arvense
• Clausena excavata

Cross-Links

• PubChem: 162987031
• LOTUS: LTS0001582
• wikiData: Q105115755