(1S,2S,3R,4R)-5-[(2S,3R,4R)-7-[(3R,5aR,5bR,9S,11aS,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxy-5-methyloctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol
| Internal ID | 0148ce5e-62d5-45c0-9ab0-865001d91e0f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids > Bacteriohopanoids |
| IUPAC Name | (1S,2S,3R,4R)-5-[(2S,3R,4R)-7-[(3R,5aR,5bR,9S,11aS,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxy-5-methyloctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol |
| SMILES (Canonical) | CC1CCC2(C3CCC4C5(CCC(C5CCC4(C3(CCC2C1(C)C)C)C)C(C)CC(C)C(C(C(COC6C(C(C(C6(CO)O)O)O)N)O)O)O)C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@@]2(C3CCC4[C@]5(CC[C@@H](C5CC[C@]4([C@@]3(CCC2C1(C)C)C)C)C(C)CC(C)[C@H]([C@H]([C@H](COC6[C@@H]([C@H]([C@@H]([C@]6(CO)O)O)O)N)O)O)O)C)C |
| InChI | InChI=1S/C43H77NO8/c1-23(20-24(2)33(47)34(48)28(46)21-52-37-32(44)35(49)36(50)43(37,51)22-45)26-13-17-39(6)27(26)14-18-41(8)30(39)10-11-31-40(7)16-12-25(3)38(4,5)29(40)15-19-42(31,41)9/h23-37,45-51H,10-22,44H2,1-9H3/t23?,24?,25-,26+,27?,28-,29?,30?,31?,32+,33+,34-,35+,36-,37?,39-,40-,41+,42+,43-/m0/s1 |
| InChI Key | SDAHDGKUKORJBT-ZIJIADJNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C43H77NO8 |
| Molecular Weight | 736.10 g/mol |
| Exact Mass | 735.56491841 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 7.10 |
| There are no found synonyms. |
![2D Structure of (1S,2S,3R,4R)-5-[(2S,3R,4R)-7-[(3R,5aR,5bR,9S,11aS,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxy-5-methyloctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol](https://plantaedb.com/storage/docs/compounds/2023/11/817a69c0-855a-11ee-8f45-07d12b45466b.jpg "2D Structure of (1S,2S,3R,4R)-5-[(2S,3R,4R)-7-[(3R,5aR,5bR,9S,11aS,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxy-5-methyloctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol")
| 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 | 99.00% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.86% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 97.14% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.01% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.67% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.42% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.05% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 93.33% | 90.24% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.57% | 95.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.93% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.83% | 95.89% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 89.28% | 97.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.85% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.18% | 98.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.71% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.33% | 94.75% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.04% | 95.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.33% | 90.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.58% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.27% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.70% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.69% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.36% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.82% | 93.18% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.58% | 91.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.19% | 97.14% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.12% | 87.45% |
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.
| There are no matching plants. |
| PubChem | 139583793 |
| LOTUS | LTS0240940 |
| wikiData | Q105250538 |