5,7-dihydroxy-3-methoxy-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

Details

• Internal ID: f7c3442c-e8d3-45e1-ae2c-19eb584432b4
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-8-O-glycosides
• IUPAC Name: 5,7-dihydroxy-3-methoxy-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
• InChI: InChI=1S/C29H34O17/c1-9-15(32)14-19(36)26(41-2)24(10-3-5-11(6-4-10)42-28-22(39)20(37)17(34)12(7-30)43-28)45-25(14)27(16(9)33)46-29-23(40)21(38)18(35)13(8-31)44-29/h3-6,12-13,17-18,20-23,28-35,37-40H,7-8H2,1-2H3/t12-,13-,17-,18-,20+,21+,22-,23-,28-,29+/m1/s1
• InChI Key: IMPLZIZVOPEGNS-ZPOJWXRKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₄O₁₇
• Molecular Weight: 654.60 g/mol
• Exact Mass: 654.17959961 g/mol
• Topological Polar Surface Area (TPSA): 275.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): -2.45
• H-Bond Acceptor: 17
• H-Bond Donor: 10
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5623	56.23%
Caco-2	-	0.8994	89.94%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5984	59.84%
OATP2B1 inhibitior	-	0.7150	71.50%
OATP1B1 inhibitior	+	0.8745	87.45%
OATP1B3 inhibitior	+	0.9748	97.48%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6513	65.13%
P-glycoprotein inhibitior	-	0.4439	44.39%
P-glycoprotein substrate	-	0.7266	72.66%
CYP3A4 substrate	+	0.6243	62.43%
CYP2C9 substrate	-	0.8740	87.40%
CYP2D6 substrate	-	0.8547	85.47%
CYP3A4 inhibition	-	0.9284	92.84%
CYP2C9 inhibition	-	0.9208	92.08%
CYP2C19 inhibition	-	0.9124	91.24%
CYP2D6 inhibition	-	0.9531	95.31%
CYP1A2 inhibition	-	0.9232	92.32%
CYP2C8 inhibition	+	0.5983	59.83%
CYP inhibitory promiscuity	-	0.7113	71.13%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7032	70.32%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9094	90.94%
Skin irritation	-	0.8442	84.42%
Skin corrosion	-	0.9614	96.14%
Ames mutagenesis	+	0.5946	59.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.7186	71.86%
Micronuclear	+	0.6633	66.33%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.9340	93.40%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.8053	80.53%
Acute Oral Toxicity (c)	III	0.7041	70.41%
Estrogen receptor binding	+	0.8104	81.04%
Androgen receptor binding	+	0.6020	60.20%
Thyroid receptor binding	-	0.5135	51.35%
Glucocorticoid receptor binding	+	0.5750	57.50%
Aromatase binding	+	0.6018	60.18%
PPAR gamma	+	0.6955	69.55%
Honey bee toxicity	-	0.7922	79.22%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.7167	71.67%

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	98.80%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.50%	94.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	93.81%	83.57%
CHEMBL2581	P07339	Cathepsin D	93.49%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.12%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.45%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.08%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.72%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.68%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.58%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.85%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.66%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.50%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.10%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.25%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.83%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.59%	86.92%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.24%	94.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.98%	95.64%

Plants that contains it

• Picea neoveitchii

Cross-Links

• PubChem: 71489594
• LOTUS: LTS0179006
• wikiData: Q105115847