Oxoacteoside

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	4437a58c-1ee7-4d7a-ab53-aeef50ab29c4
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
IUPAC Name	[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCC(=O)C4=CC(=C(C=C4)O)O)O)O)O)O
SMILES (Isomeric)	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCC(=O)C4=CC(=C(C=C4)O)O)O)O)O)O
InChI	InChI=1S/C29H34O16/c1-12-22(37)23(38)24(39)29(42-12)45-27-25(40)28(41-11-19(35)14-4-6-16(32)18(34)9-14)43-20(10-30)26(27)44-21(36)7-3-13-2-5-15(31)17(33)8-13/h2-9,12,20,22-34,37-40H,10-11H2,1H3/b7-3+/t12-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1
InChI Key	QKMLPSOMRMIAPR-RBGAWHCWSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₉H₃₄O₁₆
Molecular Weight	638.60 g/mol
Exact Mass	638.18468499 g/mol
Topological Polar Surface Area (TPSA)	262.00 Å²
XlogP	-1.00
Atomic LogP (AlogP)	-1.38
H-Bond Acceptor	16
H-Bond Donor	9
Rotatable Bonds	10

Synonyms

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beta-Oxoacteoside

149507-92-6

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	-	0.8053	80.53%
Caco-2	-	0.9044	90.44%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.9143	91.43%
Subcellular localzation	Mitochondria	0.6683	66.83%
OATP2B1 inhibitior	-	0.8510	85.10%
OATP1B1 inhibitior	+	0.8780	87.80%
OATP1B3 inhibitior	+	0.9549	95.49%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6848	68.48%
P-glycoprotein inhibitior	-	0.5266	52.66%
P-glycoprotein substrate	-	0.6349	63.49%
CYP3A4 substrate	+	0.6376	63.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8752	87.52%
CYP3A4 inhibition	-	0.8253	82.53%
CYP2C9 inhibition	-	0.8076	80.76%
CYP2C19 inhibition	-	0.8742	87.42%
CYP2D6 inhibition	-	0.9209	92.09%
CYP1A2 inhibition	-	0.9258	92.58%
CYP2C8 inhibition	+	0.7209	72.09%
CYP inhibitory promiscuity	-	0.6751	67.51%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6848	68.48%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.9144	91.44%
Skin irritation	-	0.8649	86.49%
Skin corrosion	-	0.9470	94.70%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4788	47.88%
Micronuclear	+	0.5233	52.33%
Hepatotoxicity	-	0.8448	84.48%
skin sensitisation	-	0.8245	82.45%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.8921	89.21%
Acute Oral Toxicity (c)	III	0.7481	74.81%
Estrogen receptor binding	+	0.7892	78.92%
Androgen receptor binding	-	0.5615	56.15%
Thyroid receptor binding	+	0.5584	55.84%
Glucocorticoid receptor binding	+	0.6025	60.25%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.7228	72.28%
Honey bee toxicity	-	0.7180	71.80%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8977	89.77%

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	99.70%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.56%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	98.14%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.60%	89.00%
CHEMBL3194	P02766	Transthyretin	94.22%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.17%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.66%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.29%	94.73%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.40%	97.36%
CHEMBL4208	P20618	Proteasome component C5	88.60%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.57%	96.09%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	86.49%	80.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.85%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.11%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.00%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.17%	95.50%
CHEMBL2581	P07339	Cathepsin D	80.98%	98.95%

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.