Castalin

Details

• Internal ID: 230904d5-ecae-4346-8645-c5f0bbec8416
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione
• SMILES (Canonical): C1=C2C(=C(C(=C1O)O)O)C3=C4C(=C(C(=C3O)O)O)C5=C6C(=C(C(=C5O)O)O)C(C(C(C(C(OC2=O)CO)O)OC4=O)OC6=O)O
• SMILES (Isomeric): C1=C2C(=C(C(=C1O)O)O)C3=C4C(=C(C(=C3O)O)O)C5=C6C(=C(C(=C5O)O)O)C(C(C(C(C(OC2=O)CO)O)OC4=O)OC6=O)O
• InChI: InChI=1S/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2
• InChI Key: PPUHUWSVCUJGTD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₀O₁₈
• Molecular Weight: 632.40 g/mol
• Exact Mass: 632.06496378 g/mol
• Topological Polar Surface Area (TPSA): 322.00 Ų
• XlogP: -0.50

Synonyms

• 19086-75-0
• Vescalin
• 7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione
• BA7JCC4U52
• NSC297536
• NSC-297536
• UNII-BA7JCC4U52
• SCHEMBL12478165
• DTXSID901029284
• AKOS040735472
• NSC 297536
• Q5049587
• 34112-28-2

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	98.83%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.39%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.19%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.17%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.61%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.74%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.97%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	82.95%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.05%	86.33%
CHEMBL4530	P00488	Coagulation factor XIII	81.39%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.38%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.35%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.27%	93.03%
CHEMBL1951	P21397	Monoamine oxidase A	80.25%	91.49%

Plants that contains it

• Castanea crenata
• Castanea sativa
• Melaleuca quinquenervia
• Quercus petraea subsp. petraea
• Quercus salicina
• Terminalia catappa

Cross-Links

• PubChem: 99973
• LOTUS: LTS0269772
• wikiData: Q5049587