Repenin C

Details

• Internal ID: 64885109-870a-474a-bd57-742daa4e8001
• Taxonomy: Lignans, neolignans and related compounds > Coumarinolignans
• IUPAC Name: [(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-5-methoxy-9-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=CC(=C1)C2C(OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)COC(=O)C=CC5=CC(=C(C=C5)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)COC(=O)/C=C/C5=CC(=C(C=C5)O)O)O
• InChI: InChI=1S/C29H24O11/c1-35-21-12-16(5-8-19(21)31)26-23(14-37-24(33)9-4-15-3-7-18(30)20(32)11-15)38-29-27-17(6-10-25(34)39-27)13-22(36-2)28(29)40-26/h3-13,23,26,30-32H,14H2,1-2H3/b9-4+/t23-,26-/m1/s1
• InChI Key: SBHOYULRLAYYGT-BWSLMISRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₂₄O₁₁
• Molecular Weight: 548.50 g/mol
• Exact Mass: 548.13186158 g/mol
• Topological Polar Surface Area (TPSA): 150.00 Ų
• XlogP: 4.10

Synonyms

• CHEMBL525988

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	99.22%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.43%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.18%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.04%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.40%	95.56%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	91.51%	80.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.41%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	90.02%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.44%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.88%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.87%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.54%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.21%	96.95%
CHEMBL3194	P02766	Transthyretin	85.30%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.08%	86.92%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.66%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.95%	94.45%
CHEMBL2535	P11166	Glucose transporter	81.78%	98.75%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.73%	89.62%

Plants that contains it

• Duranta erecta

Cross-Links

• PubChem: 44583434
• LOTUS: LTS0071846
• wikiData: Q105249444