[(11R,12S,13R,14S,37S,38R,40R,41S,58S)-11-formyl-4,5,6,14,20,21,22,25,26,30,31,32,46,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-38,58-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,16,28,36,39,42,56,62-nonaoxadecacyclo[38.12.5.413,27.137,41.03,8.018,23.029,34.044,49.050,54.024,60]dohexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-yl] 3,4,5-trihydroxybenzoate
Internal ID | 1b5931f4-3706-44d4-a0fd-ce9ec8d79220 |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | [(11R,12S,13R,14S,37S,38R,40R,41S,58S)-11-formyl-4,5,6,14,20,21,22,25,26,30,31,32,46,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-38,58-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,16,28,36,39,42,56,62-nonaoxadecacyclo[38.12.5.413,27.137,41.03,8.018,23.029,34.044,49.050,54.024,60]dohexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-yl] 3,4,5-trihydroxybenzoate |
SMILES (Canonical) | C1C(C2C(C(OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C(C(C(C(O6)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8OC9=C(C(=C(C(=C9)C(=O)O2)C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C15)O)O)O)O)O)O)O)O)C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O |
SMILES (Isomeric) | C1[C@@H]([C@@H]2[C@@H]([C@@H](OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC[C@@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8OC9=C(C(=C(C(=C9)C(=O)O2)C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C15)O)O)O)O)O)O)O)O)C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O |
InChI | InChI=1S/C75H52O48/c76-13-38-62(119-66(103)16-1-25(77)44(88)26(78)2-16)61-35(87)14-112-69(106)19-7-31(83)47(91)53(97)40(19)43-22(72(109)118-61)12-37(52(96)56(43)100)115-60-24(10-34(86)50(94)58(60)102)74(111)122-65-64(121-67(104)17-3-27(79)45(89)28(80)4-17)63-39(117-75(65)123-68(105)18-5-29(81)46(90)30(82)6-18)15-113-70(107)21-11-36(114-59-23(73(110)116-38)9-33(85)49(93)57(59)101)51(95)55(99)42(21)41-20(71(108)120-63)8-32(84)48(92)54(41)98/h1-13,35,38-39,61-65,75,77-102H,14-15H2/t35-,38-,39+,61+,62+,63-,64-,65-,75+/m0/s1 |
InChI Key | WDXFHUYTXOHJHZ-NDDSITLNSA-N |
Popularity | 0 references in papers |
Molecular Formula | C75H52O48 |
Molecular Weight | 1721.20 g/mol |
Exact Mass | 1720.1628034 g/mol |
Topological Polar Surface Area (TPSA) | 807.00 Ų |
XlogP | 2.10 |
There are no found synonyms. |
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 |
---|---|---|---|---|
CHEMBL1951 | P21397 | Monoamine oxidase A | 99.63% | 91.49% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.07% | 91.11% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 97.52% | 83.57% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 94.79% | 83.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.42% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.26% | 86.33% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.85% | 99.23% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.69% | 95.56% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.37% | 93.40% |
CHEMBL3401 | O75469 | Pregnane X receptor | 92.34% | 94.73% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.28% | 95.17% |
CHEMBL4208 | P20618 | Proteasome component C5 | 88.57% | 90.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.26% | 99.17% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.87% | 89.34% |
CHEMBL2581 | P07339 | Cathepsin D | 87.56% | 98.95% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.53% | 94.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.83% | 91.19% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.00% | 94.80% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.70% | 95.89% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.65% | 99.15% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.41% | 97.09% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.68% | 97.21% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.60% | 100.00% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.16% | 95.78% |
CHEMBL3194 | P02766 | Transthyretin | 82.15% | 90.71% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.99% | 95.50% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.98% | 92.62% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.55% | 96.09% |
CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.18% | 80.78% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.93% | 98.75% |
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.
Cuphea hyssopifolia |
PubChem | 154497689 |
LOTUS | LTS0211730 |
wikiData | Q105302754 |