5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	e629f18a-2bf2-4f28-9007-de390180336f
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name	5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILES (Canonical)	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC)C5=CC(=C(C(=C5)OC)O)OC)O)O)O)O)O)O
SMILES (Isomeric)	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC)C5=CC(=C(C(=C5)OC)O)OC)O)O)O)O)O)O
InChI	InChI=1S/C30H36O17/c1-10-19(32)23(36)25(38)29(44-10)43-9-17-21(34)24(37)26(39)30(46-17)47-28-22(35)18-13(31)7-12(40-2)8-14(18)45-27(28)11-5-15(41-3)20(33)16(6-11)42-4/h5-8,10,17,19,21,23-26,29-34,36-39H,9H2,1-4H3/t10-,17+,19-,21+,23+,24-,25+,26+,29+,30-/m0/s1
InChI Key	DESWGQSXRVAVLV-LLXSBGEMSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₃₆O₁₇
Molecular Weight	668.60 g/mol
Exact Mass	668.19524968 g/mol
Topological Polar Surface Area (TPSA)	253.00 Å²
XlogP	-0.70
Atomic LogP (AlogP)	-1.07
H-Bond Acceptor	17
H-Bond Donor	8
Rotatable Bonds	9

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4796	47.96%
Caco-2	-	0.9027	90.27%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6680	66.80%
OATP2B1 inhibitior	-	0.5816	58.16%
OATP1B1 inhibitior	+	0.8521	85.21%
OATP1B3 inhibitior	+	0.9137	91.37%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.5620	56.20%
P-glycoprotein inhibitior	-	0.4728	47.28%
P-glycoprotein substrate	+	0.6263	62.63%
CYP3A4 substrate	+	0.6291	62.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8527	85.27%
CYP3A4 inhibition	-	0.9310	93.10%
CYP2C9 inhibition	-	0.9351	93.51%
CYP2C19 inhibition	-	0.9301	93.01%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	-	0.9113	91.13%
CYP2C8 inhibition	+	0.7624	76.24%
CYP inhibitory promiscuity	-	0.6965	69.65%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6809	68.09%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9052	90.52%
Skin irritation	-	0.8382	83.82%
Skin corrosion	-	0.9635	96.35%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4131	41.31%
Micronuclear	+	0.7192	71.92%
Hepatotoxicity	-	0.6073	60.73%
skin sensitisation	-	0.9454	94.54%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.9165	91.65%
Acute Oral Toxicity (c)	III	0.6850	68.50%
Estrogen receptor binding	+	0.8332	83.32%
Androgen receptor binding	+	0.5337	53.37%
Thyroid receptor binding	+	0.5480	54.80%
Glucocorticoid receptor binding	+	0.6934	69.34%
Aromatase binding	+	0.5892	58.92%
PPAR gamma	+	0.7078	70.78%
Honey bee toxicity	-	0.7794	77.94%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5749	57.49%
Fish aquatic toxicity	+	0.8533	85.33%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.44%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.92%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.18%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.97%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.05%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.96%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.07%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.38%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.51%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.79%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	91.54%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.60%	95.56%
CHEMBL4208	P20618	Proteasome component C5	85.33%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.75%	95.89%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.60%	95.64%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.15%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.68%	97.09%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	81.35%	94.03%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.83%	92.62%
CHEMBL3194	P02766	Transthyretin	80.35%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	80.12%	91.49%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Aconitum variegatum

Hemionitis pteridioides