(1S)-1-[(2R,3R)-3-[(1R)-1-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]oxiran-2-yl]-2-methylpropane-1,2-diol
Internal ID | bb42e09f-99fc-457d-ac9f-77231d0b65d9 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (1S)-1-[(2R,3R)-3-[(1R)-1-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]oxiran-2-yl]-2-methylpropane-1,2-diol |
SMILES (Canonical) | CC(C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)C5C(O5)C(C(C)(C)O)O |
SMILES (Isomeric) | C[C@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)[C@@H]5[C@H](O5)[C@@H](C(C)(C)O)O |
InChI | InChI=1S/C30H50O4/c1-17(23-24(34-23)25(32)27(4,5)33)18-11-15-30(8)20-9-10-21-26(2,3)22(31)13-14-28(21,6)19(20)12-16-29(18,30)7/h9,17-19,21-25,31-33H,10-16H2,1-8H3/t17-,18+,19+,21+,22+,23-,24+,25+,28-,29+,30-/m1/s1 |
InChI Key | IAGTZTQYAGDHBI-BLJTXVTLSA-N |
Popularity | 0 references in papers |
Molecular Formula | C30H50O4 |
Molecular Weight | 474.70 g/mol |
Exact Mass | 474.37091007 g/mol |
Topological Polar Surface Area (TPSA) | 73.20 Ų |
XlogP | 5.80 |
There are no found synonyms. |
![2D Structure of (1S)-1-[(2R,3R)-3-[(1R)-1-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]oxiran-2-yl]-2-methylpropane-1,2-diol 2D Structure of (1S)-1-[(2R,3R)-3-[(1R)-1-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]oxiran-2-yl]-2-methylpropane-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/9dca9e70-863f-11ee-8928-655ea5bd5054.jpg)
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 |
---|---|---|---|---|
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.49% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.37% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.07% | 96.09% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.59% | 96.77% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.61% | 90.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.25% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.11% | 94.45% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.62% | 95.89% |
CHEMBL2581 | P07339 | Cathepsin D | 87.85% | 98.95% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.68% | 94.73% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.38% | 100.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.88% | 97.14% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.62% | 95.56% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.40% | 100.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.70% | 96.61% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.63% | 96.21% |
CHEMBL1977 | P11473 | Vitamin D receptor | 82.17% | 99.43% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.86% | 82.69% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.07% | 89.00% |
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.
Melia azedarach |
PubChem | 163086240 |
LOTUS | LTS0177704 |
wikiData | Q105036107 |