Neolancerin

Details

• Internal ID: 18ba0f87-d55b-46a1-8e37-76bd7f200c3c
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 1,3,7-trihydroxy-2-[(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)C4C(C(C(C(O4)CO)O)O)O)O
• SMILES (Isomeric): C1=CC2=C(C=C1O)C(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
• InChI: InChI=1S/C19H18O10/c20-5-11-15(24)17(26)18(27)19(29-11)12-8(22)4-10-13(16(12)25)14(23)7-3-6(21)1-2-9(7)28-10/h1-4,11,15,17-22,24-27H,5H2/t11-,15-,17+,18-,19+/m1/s1
• InChI Key: KRCBALDMBZQTIQ-ZJKJAXBQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₁₀
• Molecular Weight: 406.30 g/mol
• Exact Mass: 406.08999677 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 0.00

Synonyms

• 117221-65-5
• HY-N8088
• AKOS040763791
• MS-26953
• CS-0139930
• E88655
• 2-c-?-d-glucopyranosyl-1,3,7-trihydroxyxanthone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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	99.28%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.64%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.54%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.33%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.60%	94.00%
CHEMBL220	P22303	Acetylcholinesterase	89.28%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	87.51%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.81%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.73%	94.45%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	82.62%	88.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.08%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.15%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.54%	97.09%

Plants that contains it

• Gentiana thunbergii
• Hypericum sampsonii
• Polygala caudata

Cross-Links

• PubChem: 92029590
• LOTUS: LTS0124781
• wikiData: Q105144923