yuccaol D

Details

• Internal ID: 31acda9b-4799-44b8-9181-818d576b0052
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (2'R,3S)-4-[(E)-2-(3,5-dihydroxy-4-methoxyphenyl)ethenyl]-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one
• SMILES (Canonical): COC1=C(C=C(C=C1O)C=CC2=C3C(=CC(=C2)O)OC(=O)C34C(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O
• SMILES (Isomeric): COC1=C(C=C(C=C1O)/C=C/C2=C3C(=CC(=C2)O)OC(=O)[C@@]34[C@H](OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O
• InChI: InChI=1S/C30H22O10/c1-38-27-21(35)8-14(9-22(27)36)2-3-16-10-18(32)12-23-25(16)30(29(37)40-23)26-20(34)11-19(33)13-24(26)39-28(30)15-4-6-17(31)7-5-15/h2-13,28,31-36H,1H3/b3-2+/t28-,30+/m1/s1
• InChI Key: UMQRRGZFEXVPFD-ZJVMSYRRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₂O₁₀
• Molecular Weight: 542.50 g/mol
• Exact Mass: 542.12129689 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: 4.20

Synonyms

• CHEMBL479344
• (2'R,3S)-4-[(E)-2-(3,5-Dihydroxy-4-methoxyphenyl)ethenyl]-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-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	98.96%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.56%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.03%	95.56%
CHEMBL3194	P02766	Transthyretin	94.54%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.12%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.49%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.27%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.21%	93.40%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.29%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	88.68%	94.73%
CHEMBL2581	P07339	Cathepsin D	88.23%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.49%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.85%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.64%	99.15%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.35%	93.99%
CHEMBL2535	P11166	Glucose transporter	81.18%	98.75%

Plants that contains it

• Yucca schidigera

Cross-Links

• PubChem: 10076008
• LOTUS: LTS0242440
• wikiData: Q105275664