CID 16174844

Details

• Internal ID: 7ac48086-f4d5-40cc-a4f5-679d6a0d8049
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• SMILES (Canonical): C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC(C(OC(=O)C6=CC(=C(C(=C65)O)O)O)C7C8C(C9=C(C(=C(C(=C9C(=O)O8)C2=C(C(=C(C=C2C(=O)O7)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC[C@H]([C@@H](OC(=O)C6=CC(=C(C(=C65)O)O)O)[C@H]7[C@@H]8[C@@H](C9=C(C(=C(C(=C9C(=O)O8)C2=C(C(=C(C=C2C(=O)O7)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
• InChI: InChI=1S/C82H56O52/c83-24-1-15(2-25(84)46(24)94)72(113)126-36-13-123-76(117)22-12-35(54(102)59(107)41(22)40-20(9-32(91)51(99)57(40)105)77(118)128-66(36)69-68-62(110)45-44(81(122)130-68)43(60(108)63(111)61(45)109)42-21(79(120)132-69)10-33(92)52(100)58(42)106)125-65-23(11-34(93)53(101)64(65)112)80(121)134-82-71(133-74(115)17-5-28(87)48(96)29(88)6-17)70(131-73(114)16-3-26(85)47(95)27(86)4-16)67-37(127-82)14-124-75(116)18-7-30(89)49(97)55(103)38(18)39-19(78(119)129-67)8-31(90)50(98)56(39)104/h1-12,36-37,62,66-71,82-112H,13-14H2/t36-,37-,62-,66-,67-,68+,69+,70+,71-,82+/m1/s1
• InChI Key: BHQDJISOPBGAEN-PLYKUFPTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₂H₅₆O₅₂
• Molecular Weight: 1873.30 g/mol
• Exact Mass: 1872.1737620 g/mol
• Topological Polar Surface Area (TPSA): 888.00 Ų
• XlogP: 2.50

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	98.53%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	97.57%	83.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.54%	95.17%
CHEMBL1951	P21397	Monoamine oxidase A	97.18%	91.49%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.22%	97.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.85%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.65%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.01%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.98%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.94%	86.33%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	89.78%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.47%	95.56%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	88.70%	94.42%
CHEMBL4208	P20618	Proteasome component C5	88.69%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.49%	99.23%
CHEMBL2535	P11166	Glucose transporter	87.79%	98.75%
CHEMBL3194	P02766	Transthyretin	87.50%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.15%	85.14%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	86.79%	97.53%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.56%	95.89%
CHEMBL2581	P07339	Cathepsin D	86.10%	98.95%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.50%	95.78%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.28%	96.38%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	84.20%	83.57%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.18%	97.09%
CHEMBL4530	P00488	Coagulation factor XIII	83.86%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	83.03%	94.73%
CHEMBL213	P08588	Beta-1 adrenergic receptor	82.37%	95.56%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	82.32%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.56%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.02%	100.00%

Plants that contains it

• Corylus heterophylla

Cross-Links

• PubChem: 16174844
• LOTUS: LTS0087332
• wikiData: Q104936171