Arisostatin B
| Internal ID | 305e7e8a-4b8d-40c8-9e98-cc97903796ff |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | [(2S,3S,4R,6S)-6-[[(1S,5S,6R,7E,9S,11E,13S,16S,17S,18S,20S,21R,22S)-9-[(2R,4S,5R,6R)-4-amino-5-(methoxycarbonylamino)-4,6-dimethyloxan-2-yl]oxy-3-formyl-5,23-dihydroxy-8,12,18,20,22-pentamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-3,7,11,14,23-pentaen-17-yl]oxy]-4-[(2S,5R,6S)-5-[(2R,4R,5R,6S)-4-hydroxy-5-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC1CC(C(C2C1C3(C(C=C2)C(=CCC(C(=CC4C(C=C(CC45C(=O)C(=C3O)C(=O)O5)C=O)O)C)OC6CC(C(C(O6)C)NC(=O)OC)(C)N)C)C)OC7CC(C(C(O7)C)OC(=O)C(C)C)OC8CCC(C(O8)C)OC9CC(C(C(O9)C)OC1CCC(C(O1)C)O)O)C |
| SMILES (Isomeric) | C[C@H]1C[C@@H]([C@@H]([C@@H]2[C@@H]1[C@]3([C@@H](C=C2)/C(=C/C[C@@H](/C(=C/[C@@H]4[C@H](C=C(C[C@@]45C(=O)C(=C3O)C(=O)O5)C=O)O)/C)O[C@H]6C[C@]([C@H]([C@H](O6)C)NC(=O)OC)(C)N)/C)C)O[C@@H]7C[C@H]([C@H]([C@@H](O7)C)OC(=O)C(C)C)O[C@H]8CC[C@H]([C@@H](O8)C)O[C@@H]9C[C@H]([C@H]([C@@H](O9)C)O[C@H]1CC[C@H]([C@@H](O1)C)O)O)C |
| InChI | InChI=1S/C69H102N2O22/c1-31(2)64(78)92-60-39(10)85-54(27-50(60)89-51-22-20-49(37(8)83-51)88-53-26-47(75)59(38(9)84-53)90-52-21-18-45(73)36(7)82-52)91-58-35(6)23-34(5)57-42(58)16-17-43-32(3)15-19-48(87-55-29-67(12,70)61(40(11)86-55)71-66(80)81-14)33(4)24-44-46(74)25-41(30-72)28-69(44)63(77)56(65(79)93-69)62(76)68(43,57)13/h15-17,24-25,30-31,34-40,42-55,57-61,73-76H,18-23,26-29,70H2,1-14H3,(H,71,80)/b32-15+,33-24+,62-56?/t34-,35-,36-,37-,38-,39-,40+,42-,43-,44+,45+,46-,47+,48-,49+,50+,51-,52-,53+,54+,55-,57+,58-,59-,60-,61-,67-,68+,69-/m0/s1 |
| InChI Key | MRZKEQJMIPRXTI-AOACXWMASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C69H102N2O22 |
| Molecular Weight | 1311.50 g/mol |
| Exact Mass | 1310.69242289 g/mol |
| Topological Polar Surface Area (TPSA) | 324.00 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.86% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.52% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.02% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.01% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.15% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.48% | 98.95% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.06% | 95.58% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.53% | 99.15% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.21% | 96.47% |
| CHEMBL5028 | O14672 | ADAM10 | 91.90% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.87% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.76% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.25% | 99.23% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.75% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.31% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.94% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.29% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.09% | 91.07% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.87% | 98.75% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.35% | 83.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.99% | 92.98% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.29% | 92.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.23% | 94.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.97% | 99.17% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 84.59% | 97.53% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.34% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.22% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.55% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.35% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.28% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.93% | 92.94% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.91% | 95.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.69% | 97.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.34% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.25% | 95.89% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.37% | 97.53% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.05% | 94.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.44% | 90.71% |
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 | 139586118 |
| LOTUS | LTS0217239 |
| wikiData | Q77499283 |