(1R,2R,3S,4S,11R)-4-[4-[(R)-[(2R,9S,10S,11S,12R)-12-(3,5-dihydroxyphenyl)-5,7,14,16-tetrahydroxy-9,11-bis(4-hydroxyphenyl)-2-tetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,13(17),14-hexaenyl]-(4-hydroxyphenyl)methyl]-3,5-dihydroxyphenyl]-3,11-bis(4-hydroxyphenyl)hexacyclo[8.7.6.12,5.012,17.018,23.09,24]tetracosa-5(24),6,8,12(17),13,15,18(23),19,21-nonaene-6,8,14,19,21-pentol
| Internal ID | 5700f233-0c6e-4b2e-8571-140f7f157f69 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | (1R,2R,3S,4S,11R)-4-[4-[(R)-[(2R,9S,10S,11S,12R)-12-(3,5-dihydroxyphenyl)-5,7,14,16-tetrahydroxy-9,11-bis(4-hydroxyphenyl)-2-tetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,13(17),14-hexaenyl]-(4-hydroxyphenyl)methyl]-3,5-dihydroxyphenyl]-3,11-bis(4-hydroxyphenyl)hexacyclo[8.7.6.12,5.012,17.018,23.09,24]tetracosa-5(24),6,8,12(17),13,15,18(23),19,21-nonaene-6,8,14,19,21-pentol |
| SMILES (Canonical) | C1=CC(=CC=C1C2C3C(C4=C(C=C(C=C4O)O)C(C5=C(C=C(C(=C35)C2C6=CC(=CC(=C6)O)O)O)O)C(C7=CC=C(C=C7)O)C8=C(C=C(C=C8O)C9C(C1C2C3=C(C=C(C=C3)O)C(C(C3=C2C(=CC(=C3)O)O)C2=C(C=C(C9=C12)O)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O)C1=CC=C(C=C1)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1[C@H]2[C@H]3[C@H](C4=C(C=C(C=C4O)O)[C@H](C5=C(C=C(C(=C35)[C@H]2C6=CC(=CC(=C6)O)O)O)O)[C@H](C7=CC=C(C=C7)O)C8=C(C=C(C=C8O)[C@@H]9[C@H]([C@@H]1[C@@H]2C3=C(C=C(C=C3)O)[C@H](C(C3=C2C(=CC(=C3)O)O)C2=C(C=C(C9=C12)O)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O)C1=CC=C(C=C1)O)O |
| InChI | InChI=1S/C84H64O18/c85-42-11-1-35(2-12-42)64-53-28-47(90)21-22-52(53)73-72-55(30-51(94)32-59(72)98)74(64)79-62(101)33-61(100)78-70(66(82(73)84(78)79)37-5-15-44(87)16-6-37)41-25-56(95)76(57(96)26-41)68(39-9-19-46(89)20-10-39)75-54-29-50(93)31-58(97)71(54)67(38-7-17-45(88)18-8-38)81-65(36-3-13-43(86)14-4-36)69(40-23-48(91)27-49(92)24-40)77-60(99)34-63(102)80(75)83(77)81/h1-34,64-70,73-75,81-82,85-102H/t64-,65-,66-,67+,68+,69+,70-,73-,74?,75+,81+,82-/m1/s1 |
| InChI Key | ODJSGEQIZBHHTB-DIMBFJSWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C84H64O18 |
| Molecular Weight | 1361.40 g/mol |
| Exact Mass | 1360.40926519 g/mol |
| Topological Polar Surface Area (TPSA) | 364.00 Ų |
| XlogP | 13.40 |
| There are no found synonyms. |
![2D Structure of (1R,2R,3S,4S,11R)-4-[4-[(R)-[(2R,9S,10S,11S,12R)-12-(3,5-dihydroxyphenyl)-5,7,14,16-tetrahydroxy-9,11-bis(4-hydroxyphenyl)-2-tetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,13(17),14-hexaenyl]-(4-hydroxyphenyl)methyl]-3,5-dihydroxyphenyl]-3,11-bis(4-hydroxyphenyl)hexacyclo[8.7.6.12,5.012,17.018,23.09,24]tetracosa-5(24),6,8,12(17),13,15,18(23),19,21-nonaene-6,8,14,19,21-pentol](https://plantaedb.com/storage/docs/compounds/2023/11/d32ed9a0-87e0-11ee-93f5-aba230510aa6.jpg "2D Structure of (1R,2R,3S,4S,11R)-4-[4-[(R)-[(2R,9S,10S,11S,12R)-12-(3,5-dihydroxyphenyl)-5,7,14,16-tetrahydroxy-9,11-bis(4-hydroxyphenyl)-2-tetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,13(17),14-hexaenyl]-(4-hydroxyphenyl)methyl]-3,5-dihydroxyphenyl]-3,11-bis(4-hydroxyphenyl)hexacyclo[8.7.6.12,5.012,17.018,23.09,24]tetracosa-5(24),6,8,12(17),13,15,18(23),19,21-nonaene-6,8,14,19,21-pentol")
| 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 |
|---|---|---|---|---|
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 96.00% | 97.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.97% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.73% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.91% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.85% | 99.15% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 92.23% | 91.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.00% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.14% | 90.71% |
| CHEMBL4422 | O14842 | Free fatty acid receptor 1 | 90.04% | 93.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.07% | 89.62% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 88.46% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.34% | 89.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 87.20% | 96.12% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.98% | 95.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.97% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.53% | 94.45% |
| CHEMBL238 | Q01959 | Dopamine transporter | 84.49% | 95.88% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.90% | 85.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.87% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.60% | 97.09% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.02% | 85.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.99% | 89.44% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.63% | 99.18% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.62% | 89.67% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 81.36% | 91.73% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.44% | 94.73% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.22% | 99.35% |
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.
| Vatica rassak |
| PubChem | 101116617 |
| LOTUS | LTS0185882 |
| wikiData | Q105189880 |