Lancerin

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	f758dda5-6ab7-4632-9b54-ab629432ed93
Taxonomy	Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name	1,3,7-trihydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
SMILES (Canonical)	C1=CC2=C(C=C1O)C(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O
SMILES (Isomeric)	C1=CC2=C(C=C1O)C(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI	InChI=1S/C19H18O10/c20-5-11-15(25)16(26)17(27)19(29-11)13-9(23)4-8(22)12-14(24)7-3-6(21)1-2-10(7)28-18(12)13/h1-4,11,15-17,19-23,25-27H,5H2/t11-,15-,16+,17-,19+/m1/s1
InChI Key	JUZGXATTXYZBGK-HBVDJMOISA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₁₉H₁₈O₁₀
Molecular Weight	406.30 g/mol
Exact Mass	406.08999677 g/mol
Topological Polar Surface Area (TPSA)	177.00 Å²
XlogP	0.00
Atomic LogP (AlogP)	-0.42
H-Bond Acceptor	10
H-Bond Donor	7
Rotatable Bonds	2

Synonyms

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81991-99-3

4-C-Glucosyl-1,3,7-trihydroxyxanthone

C10075

1,3,7-trihydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one

AC1NQYSY

SureCN506097

SCHEMBL506097

CHEBI:6373

DTXSID10415166

HY-N2159

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	+	0.6665	66.65%
Caco-2	-	0.9165	91.65%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5728	57.28%
OATP2B1 inhibitior	+	0.5852	58.52%
OATP1B1 inhibitior	+	0.8123	81.23%
OATP1B3 inhibitior	+	0.9709	97.09%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7611	76.11%
P-glycoprotein inhibitior	-	0.8355	83.55%
P-glycoprotein substrate	-	0.7591	75.91%
CYP3A4 substrate	+	0.5490	54.90%
CYP2C9 substrate	-	0.6194	61.94%
CYP2D6 substrate	-	0.8416	84.16%
CYP3A4 inhibition	-	0.8310	83.10%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.9240	92.40%
CYP2D6 inhibition	-	0.9476	94.76%
CYP1A2 inhibition	-	0.8355	83.55%
CYP2C8 inhibition	-	0.5771	57.71%
CYP inhibitory promiscuity	-	0.7806	78.06%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7252	72.52%
Eye corrosion	-	0.9936	99.36%
Eye irritation	-	0.6359	63.59%
Skin irritation	-	0.7691	76.91%
Skin corrosion	-	0.9606	96.06%
Ames mutagenesis	+	0.6763	67.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.5150	51.50%
Micronuclear	+	0.6559	65.59%
Hepatotoxicity	-	0.5574	55.74%
skin sensitisation	-	0.8683	86.83%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7996	79.96%
Acute Oral Toxicity (c)	IV	0.3746	37.46%
Estrogen receptor binding	+	0.6902	69.02%
Androgen receptor binding	+	0.7051	70.51%
Thyroid receptor binding	+	0.5197	51.97%
Glucocorticoid receptor binding	+	0.7868	78.68%
Aromatase binding	+	0.6501	65.01%
PPAR gamma	+	0.6575	65.75%
Honey bee toxicity	-	0.8123	81.23%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.6921	69.21%

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	99.44%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.06%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.65%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.04%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.98%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.95%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	88.06%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.93%	94.45%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	84.28%	88.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.36%	91.38%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.87%	99.17%

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.

Gentiana utriculosa

Maclura cochinchinensis

Polygala caudata

Polygala sibirica

Polygala tenuifolia

Tripterospermum lanceolatum