[(2R,3S,4R,5S)-4-[(S)-[(2R,3R)-8-[(S)-[(2R,3S,4S,5S)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl]-(4-hydroxyphenyl)methyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-(4-hydroxyphenyl)methyl]-5-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)oxolan-3-yl]-(2,4-dihydroxyphenyl)methanone
| Internal ID | 496e6077-fcae-466b-a578-4382acce0226 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids > Curcuminoids |
| IUPAC Name | [(2R,3S,4R,5S)-4-[(S)-[(2R,3R)-8-[(S)-[(2R,3S,4S,5S)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl]-(4-hydroxyphenyl)methyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-(4-hydroxyphenyl)methyl]-5-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)oxolan-3-yl]-(2,4-dihydroxyphenyl)methanone |
| SMILES (Canonical) | C1C(C(OC2=C(C(=C(C(=C21)O)C(C3C(C(OC3C4=C(C=C(C=C4)O)O)C5=CC=C(C=C5)O)C(=O)C6=C(C=C(C=C6)O)O)C7=CC=C(C=C7)O)O)C(C8C(C(OC8C9=C(C=C(C=C9)O)O)C1=CC=C(C=C1)O)C(=O)C1=C(C=C(C=C1)O)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O |
| SMILES (Isomeric) | C1[C@H]([C@H](OC2=C(C(=C(C(=C21)O)[C@@H]([C@@H]3[C@@H]([C@@H](O[C@@H]3C4=C(C=C(C=C4)O)O)C5=CC=C(C=C5)O)C(=O)C6=C(C=C(C=C6)O)O)C7=CC=C(C=C7)O)O)[C@@H]([C@H]8[C@@H]([C@H](O[C@H]8C9=C(C=C(C=C9)O)O)C1=CC=C(C=C1)O)C(=O)C1=C(C=C(C=C1)O)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O |
| InChI | InChI=1S/C75H62O21/c76-39-11-1-34(2-12-39)58(60-64(66(90)48-25-21-44(81)29-53(48)85)71(37-7-17-42(79)18-8-37)95-73(60)50-27-23-46(83)31-55(50)87)62-68(92)52-33-57(89)70(36-5-15-41(78)16-6-36)94-75(52)63(69(62)93)59(35-3-13-40(77)14-4-35)61-65(67(91)49-26-22-45(82)30-54(49)86)72(38-9-19-43(80)20-10-38)96-74(61)51-28-24-47(84)32-56(51)88/h1-32,57-61,64-65,70-74,76-89,92-93H,33H2/t57-,58-,59-,60-,61+,64-,65-,70-,71+,72-,73-,74+/m1/s1 |
| InChI Key | XJHAUPUHXOTSEH-IZZOXBPXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C75H62O21 |
| Molecular Weight | 1299.30 g/mol |
| Exact Mass | 1298.37835898 g/mol |
| Topological Polar Surface Area (TPSA) | 386.00 Ų |
| XlogP | 10.60 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4R,5S)-4-[(S)-[(2R,3R)-8-[(S)-[(2R,3S,4S,5S)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl]-(4-hydroxyphenyl)methyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-(4-hydroxyphenyl)methyl]-5-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)oxolan-3-yl]-(2,4-dihydroxyphenyl)methanone](https://plantaedb.com/storage/docs/compounds/2023/11/ee2046a0-845f-11ee-8e9e-2b0ee3c8419a.jpg "2D Structure of [(2R,3S,4R,5S)-4-[(S)-[(2R,3R)-8-[(S)-[(2R,3S,4S,5S)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl]-(4-hydroxyphenyl)methyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-(4-hydroxyphenyl)methyl]-5-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)oxolan-3-yl]-(2,4-dihydroxyphenyl)methanone")
| 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 | 98.86% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.26% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.37% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.97% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.67% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.02% | 90.71% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 89.42% | 96.42% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.32% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.21% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.61% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.22% | 95.89% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.64% | 85.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.56% | 98.75% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.71% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.65% | 93.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.53% | 97.36% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.81% | 95.62% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.47% | 85.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.17% | 85.14% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.16% | 97.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.66% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.54% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.17% | 95.89% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.29% | 99.35% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.13% | 99.23% |
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.
| Ochna calodendron |
| PubChem | 162954455 |
| LOTUS | LTS0197885 |
| wikiData | Q105328942 |