Lucidin primeveroside

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	5f4b366e-c878-4847-a3e8-8b81cae4b991
Taxonomy	Benzenoids > Anthracenes > Anthraquinones
IUPAC Name	1-hydroxy-2-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
SMILES (Canonical)	C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)C(=O)C5=CC=CC=C5C4=O)O)CO)O)O)O)O)O)O
SMILES (Isomeric)	C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)C(=O)C5=CC=CC=C5C4=O)O)CO)O)O)O)O)O)O
InChI	InChI=1S/C26H28O14/c27-6-12-14(5-11-16(19(12)31)18(30)10-4-2-1-3-9(10)17(11)29)39-26-24(36)22(34)21(33)15(40-26)8-38-25-23(35)20(32)13(28)7-37-25/h1-5,13,15,20-28,31-36H,6-8H2/t13-,15-,20+,21-,22+,23-,24-,25+,26-/m1/s1
InChI Key	NVKNRXOMCYTFJF-WFLOGZPDSA-N
Popularity	6 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₆H₂₈O₁₄
Molecular Weight	564.50 g/mol
Exact Mass	564.14790556 g/mol
Topological Polar Surface Area (TPSA)	233.00 Å²
XlogP	-2.10
Atomic LogP (AlogP)	-2.70
H-Bond Acceptor	14
H-Bond Donor	8
Rotatable Bonds	6

Synonyms

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Lucidinprimeveroside

29706-59-0

Lucidin 3-O-beta-primveroside

Lucidin 3-O-primeveroside

CCRIS 4532

1-hydroxy-2-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

1-Hydroxy-2-(hydroxymethyl)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)anthracene-9,10-dione

9,10-Anthracenedione, 1-hydroxy-2-(hydroxymethyl)-3-[(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-

Glucopyranoside, 4-hydroxy-3-(hydroxymethyl)-2-anthraquinonyl 6-O-beta-D- xylopyranosyl-, beta-D-

lucidin 3-O-primveroside

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	-	0.6870	68.70%
Caco-2	-	0.9213	92.13%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.4346	43.46%
OATP2B1 inhibitior	-	0.7062	70.62%
OATP1B1 inhibitior	+	0.8236	82.36%
OATP1B3 inhibitior	+	0.9554	95.54%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7406	74.06%
P-glycoprotein inhibitior	-	0.6475	64.75%
P-glycoprotein substrate	-	0.6812	68.12%
CYP3A4 substrate	+	0.6277	62.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8517	85.17%
CYP3A4 inhibition	-	0.9009	90.09%
CYP2C9 inhibition	-	0.9600	96.00%
CYP2C19 inhibition	-	0.9119	91.19%
CYP2D6 inhibition	-	0.9309	93.09%
CYP1A2 inhibition	-	0.9158	91.58%
CYP2C8 inhibition	-	0.5894	58.94%
CYP inhibitory promiscuity	-	0.9650	96.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7216	72.16%
Eye corrosion	-	0.9935	99.35%
Eye irritation	-	0.9101	91.01%
Skin irritation	-	0.8502	85.02%
Skin corrosion	-	0.9681	96.81%
Ames mutagenesis	+	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7002	70.02%
Micronuclear	-	0.5026	50.26%
Hepatotoxicity	-	0.7382	73.82%
skin sensitisation	-	0.8917	89.17%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.9020	90.20%
Acute Oral Toxicity (c)	III	0.4452	44.52%
Estrogen receptor binding	+	0.7980	79.80%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5445	54.45%
Glucocorticoid receptor binding	-	0.5658	56.58%
Aromatase binding	+	0.6596	65.96%
PPAR gamma	+	0.7480	74.80%
Honey bee toxicity	-	0.7623	76.23%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6349	63.49%
Fish aquatic toxicity	+	0.8386	83.86%

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	99.66%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.61%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	97.17%	91.49%
CHEMBL226	P30542	Adenosine A1 receptor	96.34%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.23%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.05%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.01%	97.09%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	88.36%	95.83%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.70%	89.62%
CHEMBL3401	O75469	Pregnane X receptor	86.89%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.94%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.63%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.39%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.59%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.38%	99.15%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.76%	82.69%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.51%	96.00%
CHEMBL220	P22303	Acetylcholinesterase	83.13%	94.45%
CHEMBL2535	P11166	Glucose transporter	82.42%	98.75%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.10%	96.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.16%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.16%	95.89%

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.

Rhynchotechum vestitum

Rubia argyi

Rubia cordifolia

Rubia tinctorum