5-[2-(7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl)ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol

Details

• Internal ID: 9bc64d66-c2d7-488c-805c-f7000fe69ccf
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
• IUPAC Name: 5-[2-(7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl)ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
• SMILES (Canonical): CC(=CCC1=C(C=C(C=C1O)C=CC2=CC3=C(C(=C2)OC)OC4(CCC(C(C4C3)(C)C)O)C)O)C
• SMILES (Isomeric): CC(=CCC1=C(C=C(C=C1O)C=CC2=CC3=C(C(=C2)OC)OC4(CCC(C(C4C3)(C)C)O)C)O)C
• InChI: InChI=1S/C30H38O5/c1-18(2)7-10-22-23(31)14-20(15-24(22)32)9-8-19-13-21-17-26-29(3,4)27(33)11-12-30(26,5)35-28(21)25(16-19)34-6/h7-9,13-16,26-27,31-33H,10-12,17H2,1-6H3
• InChI Key: BUFNPAYKUGAAAO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₈O₅
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.27192431 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: 7.00

Synonyms

There are no found synonyms.

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	99.61%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.81%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	94.86%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.71%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.03%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.68%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.47%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.12%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.28%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.91%	96.95%
CHEMBL1951	P21397	Monoamine oxidase A	85.82%	91.49%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.57%	91.03%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.56%	93.99%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.54%	92.62%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	84.42%	92.68%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.04%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	83.88%	90.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.09%	95.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.45%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	82.40%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.35%	89.00%
CHEMBL2581	P07339	Cathepsin D	81.97%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.79%	89.62%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.69%	97.21%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.31%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.03%	97.14%

Plants that contains it

• Macaranga alnifolia

Cross-Links

• PubChem: 73310364
• LOTUS: LTS0129069
• wikiData: Q104946067