parthenocissin A

Details

• Internal ID: 37520046-bef5-419a-a51b-59d745825d9a
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: (1Z,2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol
• SMILES (Canonical): C1=CC(=CC=C1C=C2C(C(C3=C2C=C(C=C3O)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1/C=C\2/[C@H]([C@@H](C3=C2C=C(C=C3O)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O
• InChI: InChI=1S/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(16-3-7-19(30)8-4-16)26(23)17-10-20(31)12-21(32)11-17/h1-14,26-27,29-34H/b23-9+/t26-,27+/m1/s1
• InChI Key: BIQMSWPBPAKGSE-RVMRZQENSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₂O₆
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.14163842 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 4.90

Synonyms

• (1Z,2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol
• 212513-35-4
• 220328-16-5

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
CHEMBL1951	P21397	Monoamine oxidase A	99.69%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.38%	91.11%
CHEMBL3194	P02766	Transthyretin	95.07%	90.71%
CHEMBL1929	P47989	Xanthine dehydrogenase	92.27%	96.12%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.92%	89.00%
CHEMBL2039	P27338	Monoamine oxidase B	89.79%	92.51%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.07%	96.09%
CHEMBL3038469	P24941	CDK2/Cyclin A	86.09%	91.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.02%	95.56%
CHEMBL4208	P20618	Proteasome component C5	84.32%	90.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.28%	85.11%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.84%	89.62%
CHEMBL2581	P07339	Cathepsin D	83.65%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.57%	99.15%
CHEMBL3438	Q05513	Protein kinase C zeta	83.50%	88.48%
CHEMBL233	P35372	Mu opioid receptor	83.33%	97.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.19%	97.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.08%	91.71%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.33%	92.94%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.08%	89.67%

Plants that contains it

• Cissus quadrangularis
• Cyphostemma crotalarioides
• Parthenocissus quinquefolia
• Parthenocissus tricuspidata

Cross-Links

• PubChem: 15411553
• LOTUS: LTS0154585
• wikiData: Q104667071