Thermopsoside

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	c55fbd5c-44cb-4ad5-9b1b-b3db93af35b3
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name	5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES (Canonical)	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
SMILES (Isomeric)	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI	InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1
InChI Key	GAMYVSCDDLXAQW-MIUGBVLSSA-N
Popularity	3 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₂H₂₂O₁₁
Molecular Weight	462.40 g/mol
Exact Mass	462.11621151 g/mol
Topological Polar Surface Area (TPSA)	175.00 Å²
XlogP	0.80
Atomic LogP (AlogP)	0.06
H-Bond Acceptor	11
H-Bond Donor	6
Rotatable Bonds	5

Synonyms

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19993-32-9

Chrysoeriol 7-O-glucoside

Termopsoside

Chrysoeriol 7-glucoside

Chrysoeriol 7-beta-glucoside

5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Chrysoeriol-7-O-glucoside

4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-

Chrysoeriol-7-O-beta-D-glucopyranoside

7-Glu Chrysoeriol

There are more than 10 synonyms. If you wish to see them all click here.

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	-	0.4855	48.55%
Caco-2	-	0.9135	91.35%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6190	61.90%
OATP2B1 inhibitior	+	0.5923	59.23%
OATP1B1 inhibitior	+	0.9414	94.14%
OATP1B3 inhibitior	+	0.9740	97.40%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5675	56.75%
P-glycoprotein inhibitior	-	0.6943	69.43%
P-glycoprotein substrate	-	0.6586	65.86%
CYP3A4 substrate	+	0.5686	56.86%
CYP2C9 substrate	-	0.8485	84.85%
CYP2D6 substrate	-	0.8501	85.01%
CYP3A4 inhibition	-	0.9108	91.08%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.9173	91.73%
CYP2D6 inhibition	-	0.9514	95.14%
CYP1A2 inhibition	-	0.9045	90.45%
CYP2C8 inhibition	+	0.7357	73.57%
CYP inhibitory promiscuity	-	0.7292	72.92%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6890	68.90%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9097	90.97%
Skin irritation	-	0.8153	81.53%
Skin corrosion	-	0.9600	96.00%
Ames mutagenesis	-	0.5092	50.92%
Human Ether-a-go-go-Related Gene inhibition	-	0.4197	41.97%
Micronuclear	+	0.6633	66.33%
Hepatotoxicity	-	0.9000	90.00%
skin sensitisation	-	0.9373	93.73%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.8016	80.16%
Acute Oral Toxicity (c)	III	0.6624	66.24%
Estrogen receptor binding	+	0.7957	79.57%
Androgen receptor binding	+	0.6202	62.02%
Thyroid receptor binding	+	0.5226	52.26%
Glucocorticoid receptor binding	+	0.6116	61.16%
Aromatase binding	+	0.6424	64.24%
PPAR gamma	+	0.7867	78.67%
Honey bee toxicity	-	0.7220	72.20%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6549	65.49%
Fish aquatic toxicity	+	0.7079	70.79%

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	99.15%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.39%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.20%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.91%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.16%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.12%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.57%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	91.72%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.50%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.05%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.79%	95.56%
CHEMBL3194	P02766	Transthyretin	88.71%	90.71%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.17%	96.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.33%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.77%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.08%	97.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.97%	95.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.93%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.44%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.97%	90.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.95%	97.36%
CHEMBL1907	P15144	Aminopeptidase N	81.74%	93.31%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.39%	96.00%

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.

Afrocarpus gracilior

Agave xylonacantha

Anthemis cretica

Antiphiona pinnatisecta

Arrhenatherum elatius

Artemisia judaica

Avicennia marina

Ballota acetabulosa