Hydramicromelin B

Details

• Internal ID: f6b1300f-cb79-4f19-a42f-47943616a484
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 6-[(2R,3R,4S)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-7-methoxychromen-2-one
• SMILES (Canonical): CC1(C(C(OC1=O)C2=C(C=C3C(=C2)C=CC(=O)O3)OC)O)O
• SMILES (Isomeric): C[C@@]1([C@@H]([C@H](OC1=O)C2=C(C=C3C(=C2)C=CC(=O)O3)OC)O)O
• InChI: InChI=1S/C15H14O7/c1-15(19)13(17)12(22-14(15)18)8-5-7-3-4-11(16)21-9(7)6-10(8)20-2/h3-6,12-13,17,19H,1-2H3/t12-,13-,15+/m1/s1
• InChI Key: XSUHWPFITUMCFA-NFAWXSAZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₇
• Molecular Weight: 306.27 g/mol
• Exact Mass: 306.07395278 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 0.30

Synonyms

• 6-[(2R,3R,4S)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-7-methoxychromen-2-one
• 369391-55-9

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	96.04%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.98%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.95%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.86%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.79%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.82%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.74%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.20%	98.95%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	84.49%	94.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.09%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.00%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.30%	94.45%

Plants that contains it

• Micromelum integerrimum

Cross-Links

• PubChem: 21575176
• LOTUS: LTS0074181
• wikiData: Q105341259