2-[[(7R,8S,10R,28S,29R)-1,16,17,18,22,23,34,35,39,39-decahydroxy-2,5,13,26,31-pentaoxo-8-(3,4,5-trihydroxybenzoyl)oxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-21-yl]oxy]-3,4,5-trihydroxybenzoic acid

Details

• Internal ID: 369c8179-d4fd-4a46-bd2f-8e737f368bd4
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 2-[[(7R,8S,10R,28S,29R)-1,16,17,18,22,23,34,35,39,39-decahydroxy-2,5,13,26,31-pentaoxo-8-(3,4,5-trihydroxybenzoyl)oxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-21-yl]oxy]-3,4,5-trihydroxybenzoic acid
• SMILES (Canonical): C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=O)C6(C(C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)(O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)OC1=C(C(=C(C=C1C(=O)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=O)C6(C(C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)(O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)OC1=C(C(=C(C=C1C(=O)O)O)O)O)O)O
• InChI: InChI=1S/C48H32O32/c49-15-1-9(2-16(50)27(15)56)41(65)79-46-39-38-35(76-44(68)12-5-20(54)31(60)37-25(12)26-13(45(69)78-39)7-22(55)48(72,80-37)47(26,70)71)21(74-46)8-73-42(66)10-3-17(51)28(57)32(61)23(10)24-11(43(67)77-38)4-19(53)30(59)36(24)75-34-14(40(63)64)6-18(52)29(58)33(34)62/h1-7,21,26,35,38-39,46,49-54,56-62,70-72H,8H2,(H,63,64)/t21-,26?,35-,38+,39-,46+,48?/m1/s1
• InChI Key: IQHBVWNRXJBPSD-VSUFQILUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₃₂O₃₂
• Molecular Weight: 1120.70 g/mol
• Exact Mass: 1120.0876688 g/mol
• Topological Polar Surface Area (TPSA): 537.00 Ų
• XlogP: -0.20

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	99.15%	91.11%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	94.92%	94.42%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	94.48%	83.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.37%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.03%	99.23%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.34%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.27%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	91.05%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.03%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.02%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	89.67%	89.63%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	89.60%	96.09%
CHEMBL3194	P02766	Transthyretin	87.42%	90.71%
CHEMBL2581	P07339	Cathepsin D	87.25%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	86.62%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.95%	97.09%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.37%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.60%	99.17%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.15%	97.33%
CHEMBL1781	P11387	DNA topoisomerase I	82.62%	97.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.60%	93.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.37%	91.07%

Plants that contains it

• Macaranga sinensis

Cross-Links

• PubChem: 102061738
• LOTUS: LTS0135330
• wikiData: Q105113812