Schisphenin A

Details

• Internal ID: a4b368e4-6c10-47bd-acd4-224d08b48452
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(8S,9S,10S)-9,14-dihydroxy-3,4,5,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C(=C(C=C3CC(C1(C)O)C)O)OC)OC)OC)OC)OC
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@H]1C2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@H]([C@]1(C)O)C)O)OC)OC)OC)OC)OC
• InChI: InChI=1S/C28H36O9/c1-10-14(2)27(30)37-26-17-13-19(32-5)23(34-7)25(36-9)21(17)20-16(11-15(3)28(26,4)31)12-18(29)22(33-6)24(20)35-8/h10,12-13,15,26,29,31H,11H2,1-9H3/b14-10+/t15-,26-,28-/m0/s1
• InChI Key: OYEBDFXJPSZPAU-MOROAYOKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₉
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.23593272 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 4.40

Synonyms

• CHEMBL2313595

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	99.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.11%	96.09%
CHEMBL217	P14416	Dopamine D2 receptor	97.59%	95.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.12%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.07%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.93%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.35%	95.56%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	89.18%	91.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.14%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.77%	99.17%
CHEMBL2535	P11166	Glucose transporter	87.86%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	86.69%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.06%	91.07%
CHEMBL2581	P07339	Cathepsin D	85.39%	98.95%
CHEMBL2056	P21728	Dopamine D1 receptor	85.15%	91.00%
CHEMBL4208	P20618	Proteasome component C5	83.99%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.01%	95.89%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	81.29%	83.65%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.22%	89.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.11%	100.00%

Plants that contains it

• Schisandra arisanensis

Cross-Links

• PubChem: 71566721
• LOTUS: LTS0117074
• wikiData: Q105203144