Xiamenmycin B

Details

• Internal ID: 015910a5-6bb0-4501-bc04-54c39eef4750
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: (2R,3S)-3-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxylic acid
• InChI: InChI=1S/C17H22O4/c1-11(2)5-4-8-17(3)15(18)10-13-9-12(16(19)20)6-7-14(13)21-17/h5-7,9,15,18H,4,8,10H2,1-3H3,(H,19,20)/t15-,17+/m0/s1
• InChI Key: ZBMFQFAGMKFJIS-DOTOQJQBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₄
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.40

Synonyms

• (2R,3S)-2-methyl-2-(4-methylpent-3-enyl)-3-oxidanyl-3,4-dihydrochromene-6-carboxylic acid
• XIA

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	95.93%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.32%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.38%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.90%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.69%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.40%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.41%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.06%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.03%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.34%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.88%	93.99%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.48%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	81.34%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	80.08%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588671
• LOTUS: LTS0074103
• wikiData: Q105370708