(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-ol
| Internal ID | a9f1876d-df43-4b23-bbf8-f6b129088c44 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | (3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52O/c1-19(2)20-11-15-27(5)21(20)12-17-29(7)23(27)9-10-24-28(6)16-14-25(31)26(3,4)22(28)13-18-30(24,29)8/h19-25,31H,9-18H2,1-8H3/t20-,21+,22+,23-,24-,25+,27+,28+,29-,30-/m1/s1 |
| InChI Key | KIYYUMANFSBVAV-MZIWDXLGSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C30H52O |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.90 |
| Hopan-3beta-ol |
| (3beta)-hopan-3-ol |
| Hopan-3-ol |
| A'-Neogammaceran-3-ol, (3beta)- |
| (3alpha(H)+3Bbeta(H)),17beta(H),21beta(H)-3-HYDROXYHOPANE |
| (3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-ol |
| DTXSID40950939 |
![2D Structure of (3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-ol](https://plantaedb.com/storage/docs/compounds/2023/11/e3ae51f0-863d-11ee-bc42-a11c6be80212.jpg "2D Structure of (3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.46% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.80% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.55% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.45% | 82.69% |
| CHEMBL204 | P00734 | Thrombin | 91.05% | 96.01% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.04% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.37% | 94.75% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.66% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.10% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.78% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.12% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.93% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.75% | 98.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.26% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.66% | 96.43% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.17% | 92.86% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.97% | 95.58% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.67% | 96.38% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.92% | 89.05% |
| CHEMBL268 | P43235 | Cathepsin K | 81.69% | 96.85% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.51% | 92.98% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.90% | 95.93% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.19% | 90.08% |
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.
| Azolla nilotica |
| PubChem | 179507 |
| LOTUS | LTS0213329 |
| wikiData | Q82929144 |