Regaloside C

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	90140d63-879f-424e-a85f-ddb50e09e882
Taxonomy	Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosylmonoacylglycerols
IUPAC Name	[(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)	C1=CC(=C(C=C1C=CC(=O)OCC(COC2C(C(C(C(O2)CO)O)O)O)O)O)O
SMILES (Isomeric)	C1=CC(=C(C=C1/C=C/C(=O)OC[C@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O
InChI	InChI=1S/C18H24O11/c19-6-13-15(24)16(25)17(26)18(29-13)28-8-10(20)7-27-14(23)4-2-9-1-3-11(21)12(22)5-9/h1-5,10,13,15-22,24-26H,6-8H2/b4-2+/t10-,13-,15-,16+,17-,18-/m1/s1
InChI Key	DVLNCWXFKKSRQB-NSVVQGBUSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₈H₂₄O₁₁
Molecular Weight	416.40 g/mol
Exact Mass	416.13186158 g/mol
Topological Polar Surface Area (TPSA)	186.00 Å²
XlogP	-1.40
Atomic LogP (AlogP)	-2.17
H-Bond Acceptor	11
H-Bond Donor	7
Rotatable Bonds	8

Synonyms

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117591-85-2

[(2S)-2-Hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

DTXSID001347728

HY-N7627

AKOS040763506

MS-27235

CS-0134822

E80763

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	-	0.6202	62.02%
Caco-2	-	0.9292	92.92%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.5445	54.45%
OATP2B1 inhibitior	-	0.7126	71.26%
OATP1B1 inhibitior	+	0.9089	90.89%
OATP1B3 inhibitior	+	0.9513	95.13%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5052	50.52%
P-glycoprotein inhibitior	-	0.8759	87.59%
P-glycoprotein substrate	-	0.8921	89.21%
CYP3A4 substrate	+	0.5242	52.42%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8666	86.66%
CYP3A4 inhibition	-	0.8794	87.94%
CYP2C9 inhibition	-	0.9344	93.44%
CYP2C19 inhibition	-	0.9292	92.92%
CYP2D6 inhibition	-	0.8950	89.50%
CYP1A2 inhibition	-	0.9319	93.19%
CYP2C8 inhibition	-	0.5583	55.83%
CYP inhibitory promiscuity	-	0.7950	79.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7209	72.09%
Eye corrosion	-	0.9937	99.37%
Eye irritation	-	0.9336	93.36%
Skin irritation	-	0.8096	80.96%
Skin corrosion	-	0.9609	96.09%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5112	51.12%
Micronuclear	-	0.5567	55.67%
Hepatotoxicity	-	0.8574	85.74%
skin sensitisation	-	0.7358	73.58%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.9016	90.16%
Acute Oral Toxicity (c)	III	0.6684	66.84%
Estrogen receptor binding	+	0.7771	77.71%
Androgen receptor binding	+	0.6099	60.99%
Thyroid receptor binding	+	0.6236	62.36%
Glucocorticoid receptor binding	-	0.5541	55.41%
Aromatase binding	+	0.6757	67.57%
PPAR gamma	+	0.7611	76.11%
Honey bee toxicity	-	0.7593	75.93%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.7097	70.97%

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	99.49%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.65%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.52%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.51%	96.09%
CHEMBL3194	P02766	Transthyretin	94.23%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.68%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.48%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.99%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.07%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.99%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.14%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.15%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.61%	94.45%
CHEMBL2581	P07339	Cathepsin D	83.27%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.55%	86.92%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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