Ambonin

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	bba59b9a-5dfb-4f9c-8724-b9c56608dce4
Taxonomy	Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
IUPAC Name	7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one
SMILES (Canonical)	C1C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C3)C(=O)C(=CO4)C5=CC=C(C=C5)O)O)O)O)O)(CO)O
SMILES (Isomeric)	C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C3)C(=O)C(=CO4)C5=CC=C(C=C5)O)O)O)O)O)(CO)O
InChI	InChI=1S/C26H28O13/c27-10-26(34)11-37-25(23(26)33)36-9-18-20(30)21(31)22(32)24(39-18)38-14-5-6-15-17(7-14)35-8-16(19(15)29)12-1-3-13(28)4-2-12/h1-8,18,20-25,27-28,30-34H,9-11H2/t18-,20-,21+,22-,23+,24-,25-,26-/m1/s1
InChI Key	VXFVOLUPWBOJSY-WJIQGHJMSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₆H₂₈O₁₃
Molecular Weight	548.50 g/mol
Exact Mass	548.15299094 g/mol
Topological Polar Surface Area (TPSA)	205.00 Å²
XlogP	-1.10
Atomic LogP (AlogP)	-1.19
H-Bond Acceptor	13
H-Bond Donor	7
Rotatable Bonds	7

Synonyms

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Daidzein 7-O-apiosyl-(1->6)-glucoside

CHEBI:187075

LMPK12050022

AKOS040750393

3-(4-Hydroxyphenyl)-7-[6-O-(D-apio-beta-D-furanosyl)-beta-D-glucopyranosyloxy]-4H-1-benzopyran-4-one

7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one

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	+	0.6622	66.22%
Caco-2	-	0.9277	92.77%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6721	67.21%
OATP2B1 inhibitior	-	0.5650	56.50%
OATP1B1 inhibitior	+	0.9276	92.76%
OATP1B3 inhibitior	+	0.9368	93.68%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7610	76.10%
P-glycoprotein inhibitior	-	0.5544	55.44%
P-glycoprotein substrate	-	0.6842	68.42%
CYP3A4 substrate	+	0.6843	68.43%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8466	84.66%
CYP3A4 inhibition	-	0.8530	85.30%
CYP2C9 inhibition	-	0.9230	92.30%
CYP2C19 inhibition	-	0.8294	82.94%
CYP2D6 inhibition	-	0.9000	90.00%
CYP1A2 inhibition	-	0.9163	91.63%
CYP2C8 inhibition	+	0.7196	71.96%
CYP inhibitory promiscuity	-	0.8529	85.29%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5862	58.62%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.9331	93.31%
Skin irritation	-	0.8146	81.46%
Skin corrosion	-	0.9568	95.68%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4221	42.21%
Micronuclear	+	0.5774	57.74%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.8779	87.79%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.4585	45.85%
Acute Oral Toxicity (c)	III	0.5035	50.35%
Estrogen receptor binding	+	0.7979	79.79%
Androgen receptor binding	+	0.6951	69.51%
Thyroid receptor binding	+	0.5142	51.42%
Glucocorticoid receptor binding	+	0.5419	54.19%
Aromatase binding	+	0.6999	69.99%
PPAR gamma	+	0.7822	78.22%
Honey bee toxicity	-	0.7303	73.03%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5650	56.50%
Fish aquatic toxicity	+	0.8637	86.37%

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	99.71%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.26%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	96.84%	95.93%
CHEMBL2581	P07339	Cathepsin D	96.09%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.04%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.02%	94.00%
CHEMBL242	Q92731	Estrogen receptor beta	93.87%	98.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.54%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.93%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.01%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.52%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.22%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.78%	91.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.71%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.56%	99.23%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	86.64%	95.53%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.51%	95.83%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.43%	95.78%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	86.05%	96.69%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.78%	97.28%
CHEMBL4302	P08183	P-glycoprotein 1	85.16%	92.98%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	83.49%	80.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.45%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	81.62%	94.75%

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.

Achillea pseudopectinata

Aglaia australiensis

Allagopappus viscosissimus

Asimina parviflora

Astragalus pterocephalus

Astragalus spinosus

Atraphaxis spinosa

Atuna excelsa subsp. racemosa

Baccharis neglecta

Berberis floribunda

Bonamia spectabilis

Centaurea cuneifolia subsp. cuneifolia