schweinfurthin E

Details

• Internal ID: 53fdf90c-1c31-4678-895e-0cb2e78f42b1
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
• IUPAC Name: (2S,3R,4aR,9aR)-7-[(E)-2-[3,5-dihydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol
• SMILES (Canonical): CC(=CCC1=C(C=C(C=C1O)C=CC2=CC3=C(C(=C2)OC)OC4(CC(C(C(C4C3)(C)C)O)O)C)O)C
• SMILES (Isomeric): CC(=CCC1=C(C=C(C=C1O)/C=C/C2=CC3=C(C(=C2)OC)O[C@@]4(C[C@H]([C@H](C([C@H]4C3)(C)C)O)O)C)O)C
• InChI: InChI=1S/C30H38O6/c1-17(2)7-10-21-22(31)12-19(13-23(21)32)9-8-18-11-20-15-26-29(3,4)28(34)24(33)16-30(26,5)36-27(20)25(14-18)35-6/h7-9,11-14,24,26,28,31-34H,10,15-16H2,1-6H3/b9-8+/t24-,26-,28-,30-/m1/s1
• InChI Key: IYHZCJNEODJYKB-DMCZWXATSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₈O₆
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.26683893 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 6.00

Synonyms

• 5-O-methylvedelianin
• CHEBI:66435
• (2S,3R,4aR,9aR)-7-{(E)-2-[3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]ethenyl}-5-methoxy-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthene-2,3-diol
• CHEMBL220472
• SCHEMBL24867154
• Q27134996
• (2S,3R,4aR,9aR)-7-[(E)-2-[3,5-dihydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol

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	99.67%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.05%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.71%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	94.03%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.19%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	93.11%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.43%	86.33%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	90.26%	92.68%
CHEMBL3401	O75469	Pregnane X receptor	89.26%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.23%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.69%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.31%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.95%	95.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.30%	89.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.25%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.13%	100.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.97%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.49%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.17%	96.95%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.31%	96.90%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.01%	92.62%

Plants that contains it

• Macaranga alnifolia

Cross-Links

• PubChem: 16116472
• LOTUS: LTS0145121
• wikiData: Q27134996