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

Details

• Internal ID: 34b115c0-1b1d-4d2d-87fe-4d86a77d2df3
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [6-[3-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)COC(=O)C)O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)COC(=O)C)O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O
• InChI: InChI=1S/C35H42O21/c1-11-21(40)27(46)32(56-34-29(48)25(44)22(41)18(9-36)53-34)35(50-11)55-31-24(43)20-16(39)7-15(8-17(20)52-30(31)13-3-5-14(38)6-4-13)51-33-28(47)26(45)23(42)19(54-33)10-49-12(2)37/h3-8,11,18-19,21-23,25-29,32-36,38-42,44-48H,9-10H2,1-2H3
• InChI Key: APTFERIYNVGEPM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₂O₂₁
• Molecular Weight: 798.70 g/mol
• Exact Mass: 798.22185834 g/mol
• Topological Polar Surface Area (TPSA): 331.00 Ų
• XlogP: -2.20
• Atomic LogP (AlogP): -3.35
• H-Bond Acceptor: 21
• H-Bond Donor: 11
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5193	51.93%
Caco-2	-	0.8988	89.88%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.6126	61.26%
OATP2B1 inhibitior	-	0.5737	57.37%
OATP1B1 inhibitior	+	0.8955	89.55%
OATP1B3 inhibitior	+	0.9637	96.37%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8211	82.11%
P-glycoprotein inhibitior	+	0.6251	62.51%
P-glycoprotein substrate	+	0.5489	54.89%
CYP3A4 substrate	+	0.6798	67.98%
CYP2C9 substrate	+	0.5404	54.04%
CYP2D6 substrate	-	0.8773	87.73%
CYP3A4 inhibition	-	0.9478	94.78%
CYP2C9 inhibition	-	0.9294	92.94%
CYP2C19 inhibition	-	0.9325	93.25%
CYP2D6 inhibition	-	0.9653	96.53%
CYP1A2 inhibition	-	0.9072	90.72%
CYP2C8 inhibition	+	0.7781	77.81%
CYP inhibitory promiscuity	-	0.8508	85.08%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7406	74.06%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.9067	90.67%
Skin irritation	-	0.8483	84.83%
Skin corrosion	-	0.9557	95.57%
Ames mutagenesis	-	0.5137	51.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7694	76.94%
Micronuclear	+	0.5233	52.33%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.9308	93.08%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.8631	86.31%
Acute Oral Toxicity (c)	III	0.5821	58.21%
Estrogen receptor binding	+	0.8102	81.02%
Androgen receptor binding	+	0.6164	61.64%
Thyroid receptor binding	-	0.4921	49.21%
Glucocorticoid receptor binding	+	0.5457	54.57%
Aromatase binding	+	0.5426	54.26%
PPAR gamma	+	0.7242	72.42%
Honey bee toxicity	-	0.7031	70.31%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5950	59.50%
Fish aquatic toxicity	+	0.9329	93.29%

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	99.47%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.27%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.07%	89.00%
CHEMBL2581	P07339	Cathepsin D	97.46%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.68%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.63%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.60%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	93.63%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	93.49%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.27%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.67%	99.17%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.08%	94.80%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.00%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.15%	94.45%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.90%	95.78%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.17%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.30%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.66%	95.89%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.79%	93.10%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.68%	86.92%

Plants that contains it

• Crocus chrysanthus

Cross-Links

• PubChem: 162917642
• LOTUS: LTS0062383
• wikiData: Q104916529