Hildegardiol

Details

• Internal ID: 80d171a2-5f6e-4b71-a061-0fa51571740b
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 7-O-methylated isoflavonoids
• IUPAC Name: (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-7-methoxy-3,4-dihydro-2H-chromen-6-ol
• SMILES (Canonical): COC1=C(C=C2CC(COC2=C1)C3=CC4=C(C=C3O)OCO4)O
• SMILES (Isomeric): COC1=C(C=C2C[C@@H](COC2=C1)C3=CC4=C(C=C3O)OCO4)O
• InChI: InChI=1S/C17H16O6/c1-20-15-6-14-9(3-13(15)19)2-10(7-21-14)11-4-16-17(5-12(11)18)23-8-22-16/h3-6,10,18-19H,2,7-8H2,1H3/t10-/m0/s1
• InChI Key: MBIKSISXYLIKEM-JTQLQIEISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₆
• Molecular Weight: 316.30 g/mol
• Exact Mass: 316.09468823 g/mol
• Topological Polar Surface Area (TPSA): 77.40 Ų
• XlogP: 2.70

Synonyms

• SCHEMBL572125
• CHEMBL507844
• (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-7-methoxy-3,4-dihydro-2H-chromen-6-ol

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	97.90%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.71%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.07%	85.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.80%	93.99%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.84%	92.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.06%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.67%	94.45%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	88.54%	82.67%
CHEMBL2581	P07339	Cathepsin D	87.82%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.33%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.24%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.85%	89.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.47%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.58%	99.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.35%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.07%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.02%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.89%	100.00%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	80.30%	96.86%

Plants that contains it

• Hildegardia barteri

Cross-Links

• PubChem: 11623832
• LOTUS: LTS0088679
• wikiData: Q105160780