(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-4-[(1S)-1,2,2-trimethylcyclopropyl]butan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
| Internal ID | 87f6f264-4bdd-494b-8917-55f9f0738541 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-4-[(1S)-1,2,2-trimethylcyclopropyl]butan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| SMILES (Canonical) | CC(CCC1(CC1(C)C)C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)O)C)C |
| SMILES (Isomeric) | C[C@H](CC[C@]1(CC1(C)C)C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O)C)C |
| InChI | InChI=1S/C32H54O/c1-21(11-14-28(6)19-26(28,2)3)22-12-15-30(8)24-10-9-23-27(4,5)25(33)13-16-31(23)20-32(24,31)18-17-29(22,30)7/h21-25,33H,9-20H2,1-8H3/t21-,22-,23+,24+,25+,28+,29-,30+,31-,32+/m1/s1 |
| InChI Key | BDHDSDLWBFWHLX-YQAYLHCKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H54O |
| Molecular Weight | 454.80 g/mol |
| Exact Mass | 454.417466342 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 10.50 |
| There are no found synonyms. |
![2D Structure of (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-4-[(1S)-1,2,2-trimethylcyclopropyl]butan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/5865cf70-872b-11ee-a9a5-794c9aee02e0.jpg "2D Structure of (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-4-[(1S)-1,2,2-trimethylcyclopropyl]butan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol")
| 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 | 96.78% | 97.25% |
| CHEMBL3837 | P07711 | Cathepsin L | 94.60% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.36% | 96.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.52% | 97.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.87% | 98.95% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.11% | 95.58% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.11% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.90% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.41% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.70% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.77% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.30% | 93.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.93% | 92.86% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.58% | 97.64% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.40% | 90.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.25% | 94.45% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.97% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.59% | 95.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.56% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.25% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.19% | 89.05% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.16% | 94.78% |
| CHEMBL268 | P43235 | Cathepsin K | 81.01% | 96.85% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.15% | 82.69% |
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.
| Pandanus boninensis |
| PubChem | 21574496 |
| LOTUS | LTS0128358 |
| wikiData | Q104924097 |