Heterophylliin A

Details

• Internal ID: aa96de04-06ea-49e0-9c2b-215a21a7a7c4
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O
• SMILES (Isomeric): C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O
• InChI: InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)55-29-27(47)34(56-31(49)9-3-14(37)22(42)15(38)4-9)53-18-7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(33(51)54-28(18)29)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-47H,7H2
• InChI Key: NLDMNSXOCDLTTB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₂₆O₂₂
• Molecular Weight: 786.60 g/mol
• Exact Mass: 786.09157245 g/mol
• Topological Polar Surface Area (TPSA): 377.00 Ų
• XlogP: 1.20

Synonyms

• Heterophylliin A
• SCHEMBL12824705
• CHEBI:167703
• DTXSID201102546
• 1,3-Digalloyl-4,6-HHDP-glucose
• Pedunculagin II (Digalloyl-HHDP-hex)
• 1,3-Digalloyl-4,6-hexahydroxydiphenoylglucose
• 1,3-Di-O-galloyl-4,6-(S)-hexahydroxydiphenoyl-a-D-glucopyranose
• 1,3-Di-O-galloyl-4,6-O-hexahydroxydiphenoyl-|A-D-glucopyranose
• [3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
• | inverted exclamation mark-D-Glucopyranose, cyclic 4,6-[(1S)-4,4 inverted exclamation marka,5,5 inverted exclamation marka,6,6 inverted exclamation marka-hexahydroxy[1,1 inverted exclamation marka-biphenyl]-2,2 inverted exclamation marka-dicarboxylate] 1,3-bis(3,4,5-trihydroxybenzoate)
• 139975-10-3
• alpha-D-Glucopyranose, cyclic 4,6-[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] 1,3-bis(3,4,5-trihydroxybenzoate)

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	98.96%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.04%	91.49%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	92.84%	83.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.22%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.80%	94.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	88.33%	95.64%
CHEMBL2581	P07339	Cathepsin D	88.06%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.92%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.44%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.63%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.99%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.25%	99.17%
CHEMBL3194	P02766	Transthyretin	84.78%	90.71%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.78%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.42%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.58%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.05%	99.15%
CHEMBL4208	P20618	Proteasome component C5	81.00%	90.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.88%	95.17%
CHEMBL3401	O75469	Pregnane X receptor	80.68%	94.73%

Plants that contains it

• Balanophora japonica
• Balanophora laxiflora
• Corylus heterophylla
• Juglans regia
• Schima wallichii
• Vachellia tortilis subsp. raddiana
• Woodfordia fruticosa

Cross-Links

• PubChem: 471120
• LOTUS: LTS0184564
• wikiData: Q105181290