CID 16170051

Details

• Internal ID: a9464612-a749-49d8-bcb6-355d347c23c5
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• SMILES (Canonical): C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C5=C6C(=C4)C(=O)OC7=C6C(=CC(=C7O)O)C(=O)O5)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)OC1=C(C(=C(C=C1C(=O)OC1C(C(C(OC1O)CO)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C5=C6C(=C4)C(=O)OC7=C6C(=CC(=C7O)O)C(=O)O5)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)OC1=C(C(=C(C=C1C(=O)OC1C(C(C(OC1O)CO)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C68H48O44/c69-11-31-45(86)55(109-59(91)13-1-21(70)37(78)22(71)2-13)57(67(99)104-31)111-65(97)19-7-26(75)40(81)48(89)50(19)102-29-9-17-34(47(88)43(29)84)33-15(5-25(74)39(80)46(33)87)62(94)106-52-32(12-101-61(17)93)105-68(100)58(56(52)110-60(92)14-3-23(72)38(79)24(73)4-14)112-66(98)20-8-27(76)41(82)49(90)51(20)103-30-10-18-36-35-16(63(95)108-54(36)44(30)85)6-28(77)42(83)53(35)107-64(18)96/h1-10,31-32,45,52,55-58,67-90,99-100H,11-12H2
• InChI Key: WHODCYWRXZFFRU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₈H₄₈O₄₄
• Molecular Weight: 1569.10 g/mol
• Exact Mass: 1568.1518448 g/mol
• Topological Polar Surface Area (TPSA): 733.00 Ų
• XlogP: 2.00

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	99.76%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.02%	91.49%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.31%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.74%	94.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	96.03%	89.34%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	95.41%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.28%	89.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	93.19%	83.57%
CHEMBL220	P22303	Acetylcholinesterase	91.73%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.30%	95.56%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	91.08%	94.42%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.42%	97.21%
CHEMBL3194	P02766	Transthyretin	89.16%	90.71%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.10%	83.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.08%	99.17%
CHEMBL2581	P07339	Cathepsin D	88.68%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.35%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.06%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.74%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.18%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.34%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.20%	86.92%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.38%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.21%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.58%	96.95%
CHEMBL4530	P00488	Coagulation factor XIII	82.77%	96.00%
CHEMBL2535	P11166	Glucose transporter	81.55%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.31%	99.15%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.47%	95.78%

Plants that contains it

• Woodfordia fruticosa

Cross-Links

• PubChem: 16170051
• LOTUS: LTS0135919
• wikiData: Q105305483