2-[(1S,2S,3S,5S)-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]-3-hydroxy-5-[(3S,4E,6E,8R,9Z,12S)-3-hydroxy-2,6,8,10,12-pentamethyloctadeca-4,6,9-trien-2-yl]cyclohexa-2,4-dien-1-one
| Internal ID | 0143cc8c-38ee-4b91-9ff9-8b7dee71bc2e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-[(1S,2S,3S,5S)-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]-3-hydroxy-5-[(3S,4E,6E,8R,9Z,12S)-3-hydroxy-2,6,8,10,12-pentamethyloctadeca-4,6,9-trien-2-yl]cyclohexa-2,4-dien-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H58O6/c1-8-9-10-11-12-23(2)15-25(4)17-26(5)16-24(3)13-14-33(41)36(6,7)28-20-30(38)34(31(39)21-28)29-18-27(22-37)19-32(40)35(29)42/h13-14,16-17,20,23,26-27,29,32-33,35,37-38,40-42H,8-12,15,18-19,21-22H2,1-7H3/b14-13+,24-16+,25-17-/t23-,26-,27-,29-,32-,33-,35-/m0/s1 |
| InChI Key | PRHIACFYZZNXKF-ZNXXKTROSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H58O6 |
| Molecular Weight | 586.80 g/mol |
| Exact Mass | 586.42333957 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 7.30 |
| There are no found synonyms. |
![2D Structure of 2-[(1S,2S,3S,5S)-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]-3-hydroxy-5-[(3S,4E,6E,8R,9Z,12S)-3-hydroxy-2,6,8,10,12-pentamethyloctadeca-4,6,9-trien-2-yl]cyclohexa-2,4-dien-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/edcf7000-8350-11ee-a450-89c57302d3e3.jpg "2D Structure of 2-[(1S,2S,3S,5S)-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]-3-hydroxy-5-[(3S,4E,6E,8R,9Z,12S)-3-hydroxy-2,6,8,10,12-pentamethyloctadeca-4,6,9-trien-2-yl]cyclohexa-2,4-dien-1-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 | 99.27% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.48% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.98% | 97.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.53% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.24% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.25% | 94.45% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 94.73% | 97.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 94.68% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.30% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.93% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.71% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.29% | 89.34% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.66% | 92.86% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.56% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.55% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.45% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.37% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.17% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.02% | 90.08% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.96% | 82.69% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.45% | 98.03% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.89% | 92.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.39% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.06% | 99.35% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.05% | 99.23% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.89% | 96.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.62% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.91% | 95.89% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.63% | 91.81% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.20% | 89.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.08% | 82.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163043004 |
| LOTUS | LTS0066205 |
| wikiData | Q105213712 |