Hildgardtol A

Details

• Internal ID: fca6539e-b870-4b9f-81f2-8e62503a4dad
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > 8-prenylated flavans
• IUPAC Name: (2S,4R)-5-methoxy-2-phenyl-8-prop-1-en-2-yl-3,4,8,9-tetrahydro-2H-furo[2,3-h]chromen-4-ol
• SMILES (Canonical): CC(=C)C1CC2=C3C(=C(C=C2O1)OC)C(CC(O3)C4=CC=CC=C4)O
• SMILES (Isomeric): CC(=C)C1CC2=C3C(=C(C=C2O1)OC)[C@@H](C[C@H](O3)C4=CC=CC=C4)O
• InChI: InChI=1S/C21H22O4/c1-12(2)16-9-14-18(24-16)11-19(23-3)20-15(22)10-17(25-21(14)20)13-7-5-4-6-8-13/h4-8,11,15-17,22H,1,9-10H2,2-3H3/t15-,16?,17+/m1/s1
• InChI Key: YSSBMAXDHVQWJV-SKQWJGTPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₄
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.15180918 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 4.00

Synonyms

• LMPK12020158

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.36%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.55%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.66%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.89%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	87.74%	91.49%
CHEMBL2581	P07339	Cathepsin D	86.15%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.06%	97.14%
CHEMBL2535	P11166	Glucose transporter	83.49%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.35%	99.17%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	83.09%	89.44%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	82.47%	94.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.45%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.11%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.39%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.71%	89.00%
CHEMBL4208	P20618	Proteasome component C5	80.60%	90.00%

Plants that contains it

• Tephrosia crassifolia
• Tephrosia hildebrandtii

Cross-Links

• PubChem: 21676330
• LOTUS: LTS0038686
• wikiData: Q105360611