yuccaone A

Details

• Internal ID: 9c814fe4-263d-4fa2-924d-abce77e5113e
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: (1R,2S,2'R,3R)-1,4,5',6,7'-pentahydroxy-2,2'-bis(4-hydroxyphenyl)spiro[1,2-dihydroindene-3,4'-chromene]-3'-one
• SMILES (Canonical): C1=CC(=CC=C1C2C(C3=C(C24C(=O)C(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)C(=CC(=C3)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1[C@@H]2[C@H](C3=C([C@]24C(=O)[C@H](OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)C(=CC(=C3)O)O)O)O
• InChI: InChI=1S/C29H22O9/c30-15-5-1-13(2-6-15)23-26(36)19-9-17(32)10-20(34)24(19)29(23)25-21(35)11-18(33)12-22(25)38-27(28(29)37)14-3-7-16(31)8-4-14/h1-12,23,26-27,30-36H/t23-,26+,27-,29-/m1/s1
• InChI Key: SRCVSQMUWRYDDK-GOJGNYKUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₂₂O₉
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.12638228 g/mol
• Topological Polar Surface Area (TPSA): 168.00 Ų
• XlogP: 3.20

Synonyms

• CHEMBL516591

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	97.75%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.92%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.89%	93.40%
CHEMBL3194	P02766	Transthyretin	90.03%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.56%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.91%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.77%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.01%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.30%	99.23%
CHEMBL2581	P07339	Cathepsin D	86.07%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.07%	85.14%
CHEMBL4530	P00488	Coagulation factor XIII	83.96%	96.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.11%	85.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	83.11%	96.12%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.62%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.79%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.39%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.91%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	80.83%	94.73%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.30%	90.93%

Plants that contains it

• Yucca schidigera

Cross-Links

• PubChem: 44559531
• LOTUS: LTS0129606
• wikiData: Q105258935