[(1S,7S,9R,18R,19S,21R,22S)-7,8,8,12,13,22-hexahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,17,20,23-tetraoxapentacyclo[16.3.1.17,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: 5f3d106a-1d63-4c54-90cd-bdbfc9bca4e2
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(1S,7S,9R,18R,19S,21R,22S)-7,8,8,12,13,22-hexahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,17,20,23-tetraoxapentacyclo[16.3.1.17,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1=C(C=C(C(=C1O)O)O)C(=O)OC2C3C(C(C(O2)CO)OC(=O)C4=CC(=O)C5(C(C4C6=C(O5)C(=C(C=C6C(=O)O3)O)O)(O)O)O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@H]3[C@H]([C@@H]([C@H](O2)CO)OC(=O)C4=CC(=O)[C@@]5(C([C@@H]4C6=C(O5)C(=C(C=C6C(=O)O3)O)O)(O)O)O)O
• InChI: InChI=1S/C27H22O19/c28-5-12-19-18(35)21(25(42-12)45-22(36)6-1-9(29)16(33)10(30)2-6)44-23(37)7-3-11(31)17(34)20-14(7)15-8(24(38)43-19)4-13(32)27(41,46-20)26(15,39)40/h1-4,12,15,18-19,21,25,28-31,33-35,39-41H,5H2/t12-,15+,18+,19-,21-,25+,27-/m1/s1
• InChI Key: ZOEGQXCAXOUFHN-DDKHUQCISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₂O₁₉
• Molecular Weight: 650.50 g/mol
• Exact Mass: 650.07552847 g/mol
• Topological Polar Surface Area (TPSA): 317.00 Ų
• XlogP: -2.60

Synonyms

• DTXSID001002053
• 2,3,16,17,17,19-Hexahydroxy-10-(hydroxymethyl)-5,13,15-trioxo-5,7,8,10,11,13,15,16,17,17a-decahydro-1,16-epoxy-7,11-methanodibenzo[i,k][1,4,7]trioxacyclotridecin-8-yl 3,4,5-trihydroxybenzoate
• beta-D-Glucopyranose, cyclic 2-7:4-5-(3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), (2(2S))-

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	99.76%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.39%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.36%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.21%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.20%	89.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.84%	83.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.61%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.29%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.38%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.99%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.57%	99.23%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.50%	97.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.15%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.83%	86.92%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.14%	91.07%
CHEMBL5255	O00206	Toll-like receptor 4	81.02%	92.50%
CHEMBL3401	O75469	Pregnane X receptor	80.66%	94.73%
CHEMBL3194	P02766	Transthyretin	80.35%	90.71%

Plants that contains it

• Acalypha australis
• Carpinus laxiflora
• Erodium moschatum
• Euphorbia helioscopia
• Euphorbia jolkinii
• Euphorbia makinoi
• Excoecaria agallocha
• Excoecaria kawakamii
• Geranium thunbergii
• Macaranga sinensis
• Macaranga tanarius
• Mallotus japonicus
• Mallotus repandus
• Phyllanthus amarus
• Phyllanthus emblica
• Phyllanthus sellowianus
• Phyllanthus virgatus

Cross-Links

• PubChem: 3086135
• LOTUS: LTS0111633
• wikiData: Q82996095