Obelmycin B
| Internal ID | cb7351ce-e3eb-4563-830b-3848e2421b84 |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | (7S,9R,10S)-7-[(2R,4S,5S,6R)-4-(dimethylamino)-5-[(2S,5S,6S)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-[(2S,4R,5R,6R)-4-(dimethylamino)-5-[(2S,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C60H88N2O21/c1-12-60(71)25-40(80-45-23-32(61(8)9)57(30(6)76-45)81-43-21-17-38(28(4)74-43)78-41-19-15-34(63)26(2)72-41)49-52(56(70)51-50(55(49)69)53(67)47-36(65)13-14-37(66)48(47)54(51)68)59(60)83-46-24-33(62(10)11)58(31(7)77-46)82-44-22-18-39(29(5)75-44)79-42-20-16-35(64)27(3)73-42/h13-14,26-35,38-46,57-59,63-66,69-71H,12,15-25H2,1-11H3/t26-,27-,28+,29-,30-,31-,32+,33-,34+,35+,38+,39+,40+,41+,42+,43+,44+,45+,46+,57-,58+,59+,60-/m1/s1 |
| InChI Key | QGMYQBMNNRNDNB-LOZFVSBLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C60H88N2O21 |
| Molecular Weight | 1173.30 g/mol |
| Exact Mass | 1172.58795782 g/mol |
| Topological Polar Surface Area (TPSA) | 293.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.44 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 15 |
| 1-Hydroxycytorhodin A |
| 1-Hydroxy-Cytorhodin A |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7720 | 77.20% |
| Caco-2 | - | 0.8597 | 85.97% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.5476 | 54.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8733 | 87.33% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9198 | 91.98% |
| P-glycoprotein inhibitior | + | 0.7458 | 74.58% |
| P-glycoprotein substrate | + | 0.7483 | 74.83% |
| CYP3A4 substrate | + | 0.6985 | 69.85% |
| CYP2C9 substrate | - | 0.8284 | 82.84% |
| CYP2D6 substrate | - | 0.7602 | 76.02% |
| CYP3A4 inhibition | - | 0.8686 | 86.86% |
| CYP2C9 inhibition | - | 0.8649 | 86.49% |
| CYP2C19 inhibition | - | 0.8507 | 85.07% |
| CYP2D6 inhibition | - | 0.8474 | 84.74% |
| CYP1A2 inhibition | - | 0.7309 | 73.09% |
| CYP2C8 inhibition | - | 0.5905 | 59.05% |
| CYP inhibitory promiscuity | - | 0.8922 | 89.22% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6002 | 60.02% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.8979 | 89.79% |
| Skin irritation | - | 0.7992 | 79.92% |
| Skin corrosion | - | 0.9363 | 93.63% |
| Ames mutagenesis | + | 0.7136 | 71.36% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7169 | 71.69% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8949 | 89.49% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7612 | 76.12% |
| Acute Oral Toxicity (c) | II | 0.6205 | 62.05% |
| Estrogen receptor binding | + | 0.8224 | 82.24% |
| Androgen receptor binding | + | 0.7779 | 77.79% |
| Thyroid receptor binding | + | 0.5924 | 59.24% |
| Glucocorticoid receptor binding | + | 0.7970 | 79.70% |
| Aromatase binding | + | 0.6776 | 67.76% |
| PPAR gamma | + | 0.8424 | 84.24% |
| Honey bee toxicity | - | 0.7202 | 72.02% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8931 | 89.31% |
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 | 99.62% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.23% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.92% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.75% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.73% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.33% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.19% | 95.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 90.54% | 85.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.24% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.56% | 96.09% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 87.62% | 96.37% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.83% | 96.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.53% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.28% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.29% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.66% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.03% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.92% | 86.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.47% | 95.64% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.44% | 92.62% |
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 | 139589241 |
| LOTUS | LTS0046329 |
| wikiData | Q105220460 |