Hydramacrophyllol B

Details

• Internal ID: 3cd58d7e-a02e-428d-bc16-5dd613e5e29d
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: (3S)-7-hydroxy-3-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-3H-2-benzofuran-1-one
• SMILES (Canonical): C1=CC2=C(C(=C1)O)C(=O)OC2C(C3=CC=C(C=C3)O)O
• SMILES (Isomeric): C1=CC2=C(C(=C1)O)C(=O)O[C@@H]2[C@@H](C3=CC=C(C=C3)O)O
• InChI: InChI=1S/C15H12O5/c16-9-6-4-8(5-7-9)13(18)14-10-2-1-3-11(17)12(10)15(19)20-14/h1-7,13-14,16-18H/t13-,14+/m1/s1
• InChI Key: FADYYEHFGLVECU-KGLIPLIRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₅
• Molecular Weight: 272.25 g/mol
• Exact Mass: 272.06847348 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 2.10

Synonyms

• CHEBI:68135
• Q27136627
• (3S)-7-hydroxy-3-((R)-hydroxy(4-hydroxyphenyl)methyl)-isobenzofuran-1(3H)-one
• (3S)-7-hydroxy-3-[(R)-hydroxy(4-hydroxyphenyl)methyl]-2-benzofuran-1(3H)-one
• (3S)-7-hydroxy-3-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-3H-2-benzofuran-1-one

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	97.56%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.12%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.01%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.73%	85.14%
CHEMBL301	P24941	Cyclin-dependent kinase 2	89.62%	91.23%
CHEMBL3401	O75469	Pregnane X receptor	89.30%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.53%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.04%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.49%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.38%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.12%	89.00%
CHEMBL242	Q92731	Estrogen receptor beta	83.82%	98.35%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.64%	93.40%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.66%	97.09%
CHEMBL2535	P11166	Glucose transporter	81.22%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.55%	96.09%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.11%	83.10%

Plants that contains it

• Hydrangea macrophylla
• Scorzonera psychrophila
• Scorzonera tomentosa

Cross-Links

• PubChem: 10061772
• LOTUS: LTS0213069
• wikiData: Q27136627