Picraquassioside 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	656e87c0-72d8-4730-93ad-8edef86cb1dd
Taxonomy	Lignans, neolignans and related compounds > Lignan glycosides
IUPAC Name	(2S,3R,4S,5S,6R)-2-[4-[(1R,2R)-1,3-dihydroxy-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)	COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C(=C2)OC)OC3C(C(C(C(O3)CO)O)O)O)OC)O)OC)C=CCO
SMILES (Isomeric)	COC1=CC(=CC(=C1O[C@H](CO)[C@@H](C2=CC(=C(C(=C2)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)O)OC)/C=C/CO
InChI	InChI=1S/C28H38O14/c1-36-16-8-14(6-5-7-29)9-17(37-2)26(16)40-20(12-30)22(32)15-10-18(38-3)27(19(11-15)39-4)42-28-25(35)24(34)23(33)21(13-31)41-28/h5-6,8-11,20-25,28-35H,7,12-13H2,1-4H3/b6-5+/t20-,21-,22-,23-,24+,25-,28+/m1/s1
InChI Key	UAWIBXORCBDCBZ-DVPXTGAWSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₈H₃₈O₁₄
Molecular Weight	598.60 g/mol
Exact Mass	598.22615588 g/mol
Topological Polar Surface Area (TPSA)	206.00 Å²
XlogP	-0.40
Atomic LogP (AlogP)	-0.62
H-Bond Acceptor	14
H-Bond Donor	7
Rotatable Bonds	14

Synonyms

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SCHEMBL23203686

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	-	0.7580	75.80%
Caco-2	-	0.8446	84.46%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5634	56.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8643	86.43%
OATP1B3 inhibitior	+	0.9684	96.84%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8918	89.18%
P-glycoprotein inhibitior	+	0.6512	65.12%
P-glycoprotein substrate	-	0.7631	76.31%
CYP3A4 substrate	+	0.5761	57.61%
CYP2C9 substrate	+	0.5811	58.11%
CYP2D6 substrate	-	0.8036	80.36%
CYP3A4 inhibition	-	0.8482	84.82%
CYP2C9 inhibition	-	0.8685	86.85%
CYP2C19 inhibition	-	0.8260	82.60%
CYP2D6 inhibition	-	0.8821	88.21%
CYP1A2 inhibition	-	0.8638	86.38%
CYP2C8 inhibition	+	0.4659	46.59%
CYP inhibitory promiscuity	-	0.6072	60.72%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6753	67.53%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9227	92.27%
Skin irritation	-	0.8673	86.73%
Skin corrosion	-	0.9589	95.89%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7945	79.45%
Micronuclear	+	0.5059	50.59%
Hepatotoxicity	-	0.7697	76.97%
skin sensitisation	-	0.8621	86.21%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.8268	82.68%
Acute Oral Toxicity (c)	III	0.7436	74.36%
Estrogen receptor binding	+	0.8101	81.01%
Androgen receptor binding	+	0.5473	54.73%
Thyroid receptor binding	+	0.5685	56.85%
Glucocorticoid receptor binding	+	0.6899	68.99%
Aromatase binding	+	0.5314	53.14%
PPAR gamma	+	0.6964	69.64%
Honey bee toxicity	-	0.7810	78.10%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.7816	78.16%

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.86%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.31%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.17%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.65%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.08%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.83%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	89.88%	94.73%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.07%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.91%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.67%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.28%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.42%	86.92%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	81.35%	97.88%
CHEMBL2581	P07339	Cathepsin D	80.86%	98.95%

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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