Porrigenin B
Internal ID | 20d7b4c0-b95e-46e0-b5e0-3ce3d6003a9c |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,18S,19R)-16,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-one |
SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CC(=O)C(C6)O)C)O)C)C)OC1 |
SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC(=O)[C@@H](C6)O)C)O)C)C)OC1 |
InChI | InChI=1S/C27H42O5/c1-14-5-8-27(31-13-14)15(2)24-23(32-27)11-18-16-9-20(28)19-10-21(29)22(30)12-26(19,4)17(16)6-7-25(18,24)3/h14-21,23-24,28-29H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20-,21-,23+,24+,25+,26-,27-/m1/s1 |
InChI Key | BTSHHJQHTVNSLW-SLEDWXMVSA-N |
Popularity | 2 references in papers |
Molecular Formula | C27H42O5 |
Molecular Weight | 446.60 g/mol |
Exact Mass | 446.30322444 g/mol |
Topological Polar Surface Area (TPSA) | 76.00 Ų |
XlogP | 4.20 |
(25R)-2-Oxo-5alpha-spirostan-3beta,6beta-diol |
CHEMBL466376 |
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 |
---|---|---|---|---|
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.30% | 100.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.73% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.72% | 97.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.49% | 97.25% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.12% | 96.77% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.35% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.68% | 94.45% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.39% | 93.04% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.14% | 89.00% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.73% | 82.69% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.45% | 95.56% |
CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.13% | 92.78% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.73% | 99.23% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.17% | 91.19% |
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.
Allium ampeloprasum |
Allium obliquum |
PubChem | 44566820 |
LOTUS | LTS0220755 |
wikiData | Q104945836 |