(1S,3S,4S,6S,10R,11R,14S,16R,19R,20S,21R)-3,14-dihydroxy-4-(hydroxymethyl)-4,11,15,15,19,20-hexamethyl-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one
| Internal ID | bfb32f31-5359-4027-a997-a647e2512d6e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,3S,4S,6S,10R,11R,14S,16R,19R,20S,21R)-3,14-dihydroxy-4-(hydroxymethyl)-4,11,15,15,19,20-hexamethyl-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(C5CC6(C4CC(C(C6)O)(C)CO)C(=O)O5)C)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3([C@H]5C[C@@]6([C@H]4C[C@@]([C@H](C6)O)(C)CO)C(=O)O5)C)C)(C)C)O |
| InChI | InChI=1S/C30H46O5/c1-25(2)19-9-12-28(5)20(27(19,4)11-10-21(25)32)8-7-17-18-13-26(3,16-31)22(33)14-30(18)15-23(29(17,28)6)35-24(30)34/h7,18-23,31-33H,8-16H2,1-6H3/t18-,19-,20+,21-,22-,23+,26-,27-,28+,29-,30-/m0/s1 |
| InChI Key | MINFCKXAWKNBAP-ZOZHIQKYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O5 |
| Molecular Weight | 486.70 g/mol |
| Exact Mass | 486.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of (1S,3S,4S,6S,10R,11R,14S,16R,19R,20S,21R)-3,14-dihydroxy-4-(hydroxymethyl)-4,11,15,15,19,20-hexamethyl-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one](https://plantaedb.com/storage/docs/compounds/2023/11/1420f330-854c-11ee-89df-c1b62bde7c5b.jpg "2D Structure of (1S,3S,4S,6S,10R,11R,14S,16R,19R,20S,21R)-3,14-dihydroxy-4-(hydroxymethyl)-4,11,15,15,19,20-hexamethyl-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one")
| 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 | 92.03% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.11% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.47% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.23% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.92% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.71% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.91% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.83% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.72% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.27% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.65% | 96.21% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.89% | 96.43% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.77% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.33% | 95.93% |
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.
| There are no matching plants. |
| PubChem | 101859176 |
| LOTUS | LTS0215844 |
| wikiData | Q105165091 |