Esperamicin O1
| Internal ID | 03fde44b-2710-4201-b5ec-07621c7b4aaf |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives |
| IUPAC Name | [3-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-2-[4-hydroxy-5-[(4-hydroxy-6-methyl-5-methylsulfinyloxan-2-yl)oxyamino]-3-[4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-4-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C59H80N4O23S4/c1-28(2)60-36-27-78-43(25-39(36)74-8)84-52-50(66)47(63-86-45-24-37(64)53(90(13)72)31(5)80-45)29(3)81-57(52)83-38-18-16-14-15-17-20-59(71)34(19-21-88-89-87-12)46(38)48(62-58(70)77-11)51(67)54(59)85-44-26-42(49(65)30(4)79-44)82-56(69)33-22-40(75-9)41(76-10)23-35(33)61-55(68)32(6)73-7/h14-15,19,22-23,28-31,36-39,42-45,47,49-50,52-54,57,60,63-66,71H,6,21,24-27H2,1-5,7-13H3,(H,61,68)(H,62,70)/b15-14-,34-19+/t29?,30?,31?,36?,37?,38-,39?,42?,43?,44?,45?,47?,49?,50?,52?,53?,54?,57?,59+,90?/m0/s1 |
| InChI Key | BLYXCXYNIFQBKC-LTLURGKCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C59H80N4O23S4 |
| Molecular Weight | 1341.50 g/mol |
| Exact Mass | 1340.40961951 g/mol |
| Topological Polar Surface Area (TPSA) | 439.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 28 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 25 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8050 | 80.50% |
| Caco-2 | - | 0.8587 | 85.87% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4481 | 44.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8028 | 80.28% |
| OATP1B3 inhibitior | + | 0.9361 | 93.61% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9671 | 96.71% |
| P-glycoprotein inhibitior | + | 0.7435 | 74.35% |
| P-glycoprotein substrate | + | 0.8585 | 85.85% |
| CYP3A4 substrate | + | 0.7599 | 75.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8511 | 85.11% |
| CYP3A4 inhibition | + | 0.8675 | 86.75% |
| CYP2C9 inhibition | - | 0.6531 | 65.31% |
| CYP2C19 inhibition | - | 0.6135 | 61.35% |
| CYP2D6 inhibition | - | 0.8565 | 85.65% |
| CYP1A2 inhibition | - | 0.6670 | 66.70% |
| CYP2C8 inhibition | + | 0.8559 | 85.59% |
| CYP inhibitory promiscuity | - | 0.5613 | 56.13% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.5512 | 55.12% |
| Eye corrosion | - | 0.9757 | 97.57% |
| Eye irritation | - | 0.8967 | 89.67% |
| Skin irritation | - | 0.7555 | 75.55% |
| Skin corrosion | - | 0.9086 | 90.86% |
| Ames mutagenesis | + | 0.5036 | 50.36% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7401 | 74.01% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5035 | 50.35% |
| skin sensitisation | - | 0.8222 | 82.22% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6152 | 61.52% |
| Acute Oral Toxicity (c) | III | 0.5711 | 57.11% |
| Estrogen receptor binding | + | 0.6876 | 68.76% |
| Androgen receptor binding | + | 0.7624 | 76.24% |
| Thyroid receptor binding | + | 0.7017 | 70.17% |
| Glucocorticoid receptor binding | + | 0.7773 | 77.73% |
| Aromatase binding | + | 0.7114 | 71.14% |
| PPAR gamma | + | 0.8147 | 81.47% |
| Honey bee toxicity | - | 0.5732 | 57.32% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.36% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.71% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 97.26% | 91.07% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.61% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.23% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.10% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.83% | 91.19% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.30% | 97.36% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.16% | 95.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 92.27% | 89.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.22% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.20% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.97% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.71% | 90.71% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 90.62% | 94.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.60% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.41% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.37% | 95.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 90.07% | 94.42% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.55% | 99.17% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.35% | 95.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.24% | 95.93% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 87.91% | 98.57% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.59% | 99.23% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.28% | 85.31% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.14% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.07% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.21% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.06% | 91.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.98% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 85.67% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.56% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.98% | 91.24% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.29% | 90.24% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.87% | 92.94% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.43% | 83.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.29% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.89% | 96.47% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.82% | 97.28% |
| CHEMBL3776 | Q14790 | Caspase-8 | 81.54% | 97.06% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.46% | 97.53% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.13% | 85.14% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.98% | 82.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.73% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.06% | 92.50% |
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.
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| There are no matching plants. |
| PubChem | 139587841 |
| LOTUS | LTS0107965 |
| wikiData | Q77625167 |