[(1S,3'R,4R,4'R,6R,8R,9R,11R,12R,13R,22R,23S,25R,26S)-3',4',6,11,12,16,17,26-octahydroxy-25-(hydroxymethyl)-3,20-dioxospiro[2,7,10,21,24,27-hexaoxaheptacyclo[20.3.1.112,15.04,9.04,13.06,11.014,19]heptacosa-14,16,18-triene-8,2'-oxolane]-23-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: a5c41535-79e8-4230-b1b7-b0c02df109b1
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(1S,3'R,4R,4'R,6R,8R,9R,11R,12R,13R,22R,23S,25R,26S)-3',4',6,11,12,16,17,26-octahydroxy-25-(hydroxymethyl)-3,20-dioxospiro[2,7,10,21,24,27-hexaoxaheptacyclo[20.3.1.112,15.04,9.04,13.06,11.014,19]heptacosa-14,16,18-triene-8,2'-oxolane]-23-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C(C(C2(O1)C3C45CC(O2)(C(O3)(C6(C4C7=C(O6)C(=C(C=C7C(=O)OC8C(C(C(OC8OC(=O)C9=CC(=C(C(=C9)O)O)O)CO)OC5=O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@H]([C@H]([C@]2(O1)[C@H]3[C@@]45C[C@@](O2)([C@@](O3)([C@]6([C@@H]4C7=C(O6)C(=C(C=C7C(=O)O[C@@H]8[C@H]([C@@H]([C@H](O[C@H]8OC(=O)C9=CC(=C(C(=C9)O)O)O)CO)OC5=O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C32H30O23/c33-4-13-18-17(40)20(25(49-13)52-23(42)7-1-9(34)15(38)10(35)2-7)50-24(43)8-3-11(36)16(39)19-14(8)21-28(27(44)51-18)6-29(45)32(47,31(21,46)53-19)54-26(28)30(55-29)22(41)12(37)5-48-30/h1-3,12-13,17-18,20-22,25-26,33-41,45-47H,4-6H2/t12-,13-,17+,18-,20-,21-,22-,25+,26-,28-,29-,30-,31-,32-/m1/s1
• InChI Key: FAUJRRCLMCLOFB-IKRLMZEKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₀O₂₃
• Molecular Weight: 782.60 g/mol
• Exact Mass: 782.11778720 g/mol
• Topological Polar Surface Area (TPSA): 368.00 Ų
• XlogP: -4.80

Synonyms

There are no found synonyms.

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	99.79%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.21%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.26%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.74%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.25%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.05%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.23%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.77%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.33%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.09%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.23%	96.61%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.02%	83.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.72%	91.19%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.96%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.81%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.74%	97.28%
CHEMBL5255	O00206	Toll-like receptor 4	84.10%	92.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.83%	91.24%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.29%	97.21%
CHEMBL2996	Q05655	Protein kinase C delta	81.77%	97.79%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.21%	99.15%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.12%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.02%	99.23%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.04%	97.36%

Plants that contains it

• Phyllanthus emblica

Cross-Links

• PubChem: 163022527
• LOTUS: LTS0179475
• wikiData: Q104992434