Artoheterophyllin B

Details

• Internal ID: 25af4469-a076-4abd-a1ab-6c6f6207778f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Pyranoflavonoids
• IUPAC Name: 2,3,8,10-tetrahydroxy-9,11-bis(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one
• SMILES (Canonical): CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(O2)C4=CC(=C(C=C4OC3C=C(C)C)O)O)CC=C(C)C)O)C
• SMILES (Isomeric): CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(O2)C4=CC(=C(C=C4OC3C=C(C)C)O)O)CC=C(C)C)O)C
• InChI: InChI=1S/C30H32O7/c1-14(2)7-9-17-26(33)18(10-8-15(3)4)29-25(27(17)34)28(35)24-23(11-16(5)6)36-22-13-21(32)20(31)12-19(22)30(24)37-29/h7-8,11-13,23,31-34H,9-10H2,1-6H3
• InChI Key: MOPJKKUUKHCZPG-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₂O₇
• Molecular Weight: 504.60 g/mol
• Exact Mass: 504.21480336 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 7.40

Synonyms

• 1174017-37-8
• Cyclorigidol
• CHEMBL1096731
• 2,3,8,10-tetrahydroxy-9,11-bis(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one
• BDBM50317862
• AKOS032961769
• FS-10192
• F92916

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	99.27%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.30%	89.34%
CHEMBL2581	P07339	Cathepsin D	94.81%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.98%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	91.99%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.72%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.50%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	87.61%	91.49%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	86.79%	98.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.54%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.91%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.18%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.13%	94.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.52%	94.42%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.26%	100.00%

Plants that contains it

• Artocarpus heterophyllus
• Artocarpus styracifolius

Cross-Links

• PubChem: 44226791
• LOTUS: LTS0086233
• wikiData: Q105169052