[6-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexane-1-carboxylate

Details

• Internal ID: 4efceaa2-05c0-42cc-80d2-bc563745ef66
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexane-1-carboxylate
• SMILES (Canonical): CC(C)(C1CCC(CC1)C(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O
• SMILES (Isomeric): CC(C)(C1CCC(CC1)C(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O
• InChI: InChI=1S/C31H36O14/c1-31(2,41)15-6-3-13(4-7-15)29(40)42-12-21-23(36)25(38)26(39)30(44-21)45-28-24(37)22-19(35)10-16(32)11-20(22)43-27(28)14-5-8-17(33)18(34)9-14/h5,8-11,13,15,21,23,25-26,30,32-36,38-39,41H,3-4,6-7,12H2,1-2H3
• InChI Key: JZWMWNFZJXHMLJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₆O₁₄
• Molecular Weight: 632.60 g/mol
• Exact Mass: 632.21050582 g/mol
• Topological Polar Surface Area (TPSA): 233.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.59
• H-Bond Acceptor: 14
• H-Bond Donor: 8
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7059	70.59%
Caco-2	-	0.8931	89.31%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8797	87.97%
OATP2B1 inhibitior	-	0.7152	71.52%
OATP1B1 inhibitior	+	0.8877	88.77%
OATP1B3 inhibitior	+	0.8856	88.56%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6787	67.87%
BSEP inhibitior	-	0.6355	63.55%
P-glycoprotein inhibitior	+	0.6040	60.40%
P-glycoprotein substrate	-	0.5298	52.98%
CYP3A4 substrate	+	0.7038	70.38%
CYP2C9 substrate	-	0.6071	60.71%
CYP2D6 substrate	-	0.8736	87.36%
CYP3A4 inhibition	-	0.8880	88.80%
CYP2C9 inhibition	-	0.8302	83.02%
CYP2C19 inhibition	-	0.8404	84.04%
CYP2D6 inhibition	-	0.9459	94.59%
CYP1A2 inhibition	-	0.7335	73.35%
CYP2C8 inhibition	+	0.8990	89.90%
CYP inhibitory promiscuity	-	0.9116	91.16%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7231	72.31%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9218	92.18%
Skin irritation	-	0.8173	81.73%
Skin corrosion	-	0.9494	94.94%
Ames mutagenesis	+	0.5463	54.63%
Human Ether-a-go-go-Related Gene inhibition	+	0.6575	65.75%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.9260	92.60%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.9077	90.77%
Acute Oral Toxicity (c)	III	0.4660	46.60%
Estrogen receptor binding	+	0.8576	85.76%
Androgen receptor binding	+	0.7489	74.89%
Thyroid receptor binding	+	0.5139	51.39%
Glucocorticoid receptor binding	+	0.5750	57.50%
Aromatase binding	+	0.6236	62.36%
PPAR gamma	+	0.7166	71.66%
Honey bee toxicity	-	0.8023	80.23%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9926	99.26%

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	99.63%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.08%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.85%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.90%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	93.64%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.41%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.51%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.22%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	89.64%	91.49%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	88.78%	95.64%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.68%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.48%	93.65%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.33%	95.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.42%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.11%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.23%	99.23%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.64%	80.78%
CHEMBL220	P22303	Acetylcholinesterase	83.47%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.70%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.34%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.16%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.95%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.50%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.05%	93.04%
CHEMBL5255	O00206	Toll-like receptor 4	80.59%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.08%	94.33%

Plants that contains it

• Eucalyptus cypellocarpa

Cross-Links

• PubChem: 73070832
• LOTUS: LTS0018125
• wikiData: Q105137694