(1S,2R,3S,6S,7R,14R,15R,18R,20S)-2,7,14,15,19,19-hexamethyl-10-propan-2-yl-21,23-dioxahexacyclo[18.2.1.02,18.03,15.06,14.07,11]tricos-10-en-22-one
| Internal ID | 20a2405c-da4e-44d2-bbb6-313d02d21aaa |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | (1S,2R,3S,6S,7R,14R,15R,18R,20S)-2,7,14,15,19,19-hexamethyl-10-propan-2-yl-21,23-dioxahexacyclo[18.2.1.02,18.03,15.06,14.07,11]tricos-10-en-22-one |
| SMILES (Canonical) | CC(C)C1=C2CCC3(C(C2(CC1)C)CCC4C3(CCC5C4(C6C(=O)OC(C5(C)C)O6)C)C)C |
| SMILES (Isomeric) | CC(C)C1=C2CC[C@@]3([C@@H]([C@]2(CC1)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@H]6C(=O)O[C@@H](C5(C)C)O6)C)C)C |
| InChI | InChI=1S/C30H46O3/c1-17(2)18-11-14-27(5)19(18)12-15-28(6)21(27)9-10-22-29(28,7)16-13-20-26(3,4)25-32-23(24(31)33-25)30(20,22)8/h17,20-23,25H,9-16H2,1-8H3/t20-,21+,22-,23+,25-,27-,28+,29+,30-/m0/s1 |
| InChI Key | BHCAMAKQPUBALM-DLRFIJRSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O3 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 8.20 |
| There are no found synonyms. |
![2D Structure of (1S,2R,3S,6S,7R,14R,15R,18R,20S)-2,7,14,15,19,19-hexamethyl-10-propan-2-yl-21,23-dioxahexacyclo[18.2.1.02,18.03,15.06,14.07,11]tricos-10-en-22-one](https://plantaedb.com/storage/docs/compounds/2023/11/334cdf40-839f-11ee-a760-0d8abe279b6d.jpg "2D Structure of (1S,2R,3S,6S,7R,14R,15R,18R,20S)-2,7,14,15,19,19-hexamethyl-10-propan-2-yl-21,23-dioxahexacyclo[18.2.1.02,18.03,15.06,14.07,11]tricos-10-en-22-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.45% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.80% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.75% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.97% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.27% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.02% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.23% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.81% | 96.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.05% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.21% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.29% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.15% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.76% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.49% | 93.04% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.45% | 92.78% |
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.
| Swertia petiolata |
| PubChem | 162884639 |
| LOTUS | LTS0122596 |
| wikiData | Q104935861 |