Bis[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
| Internal ID | 6b711b35-cdcc-49e3-9c0f-ea4dd1ae7054 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | bis[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate |
| SMILES (Canonical) | CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3 |
| InChI Key | SEBIKDIMAPSUBY-UHFFFAOYSA-N |
| Popularity | 184 references in papers |
| Molecular Formula | C44H64O24 |
| Molecular Weight | 977.00 g/mol |
| Exact Mass | 976.37875290 g/mol |
| Topological Polar Surface Area (TPSA) | 391.00 Ų |
| XlogP | -2.50 |
| bis[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate |
| 42553-65-1 |
| 39465-00-4 |
| Crocin centn |
| Crocetin digentiobiose ester |
| DTXSID90860594 |
| FT-0624099 |
| FT-0626631 |
| B2703-002922 |
| Bis{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]} 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate (non-preferred name) |
![2D Structure of Bis[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate](https://plantaedb.com/storage/docs/compounds/2023/11/98b788a0-85da-11ee-9f44-7387b3ecde09.jpg "2D Structure of Bis[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.03% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.31% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.66% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.51% | 96.95% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.36% | 97.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.04% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.65% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.58% | 89.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.49% | 98.75% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.12% | 94.80% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.70% | 86.92% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.53% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.43% | 98.95% |
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.
| Crocus sativus |
| Gardenia jasminoides |
| PubChem | 3510570 |
| LOTUS | LTS0221794 |
| wikiData | Q105250991 |