7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
Internal ID | 0d5a1461-cfd4-4760-814d-336c867b149a |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Complex tannins |
IUPAC Name | 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone |
SMILES (Canonical) | C1C(C(OC2=C1C(=CC(=C2C3C4C5C6C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C(=C1O)O)O)C1=C(C3=C(C(=C1O)O)O)C(=O)O4)C(=O)O5)O)O)O)O)O)C1=CC(=C(C(=C1)O)O)O)O |
SMILES (Isomeric) | C1C(C(OC2=C1C(=CC(=C2C3C4C5C6C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C(=C1O)O)O)C1=C(C3=C(C(=C1O)O)O)C(=O)O4)C(=O)O5)O)O)O)O)O)C1=CC(=C(C(=C1)O)O)O)O |
InChI | InChI=1S/C56H38O32/c57-14-7-15(58)26(48-10(14)3-21(64)47(85-48)9-1-16(59)34(65)17(60)2-9)31-30-33-29(43(74)46(77)44(30)75)28-32-27(41(72)45(76)42(28)73)25-13(6-20(63)37(68)40(25)71)53(79)84-22-8-83-52(78)11-4-18(61)35(66)38(69)23(11)24-12(5-19(62)36(67)39(24)70)54(80)86-49(22)51(88-56(32)82)50(31)87-55(33)81/h1-2,4-7,21-22,31,47,49-51,57-77H,3,8H2 |
InChI Key | RAGDRWAJGDFGKH-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C56H38O32 |
Molecular Weight | 1222.90 g/mol |
Exact Mass | 1222.1346190 g/mol |
Topological Polar Surface Area (TPSA) | 566.00 Ų |
XlogP | 2.60 |
There are no found synonyms. |
![2D Structure of 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone 2D Structure of 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone](https://plantaedb.com/storage/docs/compounds/2023/11/ff5658d0-8578-11ee-b864-7d5d7ea364c7.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
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 | 99.37% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 96.39% | 91.49% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.49% | 89.00% |
CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 91.85% | 96.00% |
CHEMBL2581 | P07339 | Cathepsin D | 91.59% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.02% | 95.56% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.72% | 99.15% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.27% | 99.23% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.02% | 85.14% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.00% | 97.09% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.62% | 93.03% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.72% | 95.89% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.40% | 94.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.46% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.19% | 96.09% |
CHEMBL3820 | P35557 | Hexokinase type IV | 84.10% | 91.96% |
CHEMBL3401 | O75469 | Pregnane X receptor | 83.98% | 94.73% |
CHEMBL2535 | P11166 | Glucose transporter | 83.66% | 98.75% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.54% | 100.00% |
CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.31% | 85.11% |
CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.19% | 96.37% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Psidium guajava |
Terminalia catappa |
PubChem | 162979247 |
LOTUS | LTS0208752 |
wikiData | Q105232594 |