Olivomycin B
| Internal ID | 5e947776-fc90-4905-837b-63d13b736b89 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [(2R,3S,4R,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5R,6R)-4-[(2S,4S,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C56H80O26/c1-21(57)45(62)50(67)53(70-11)32-14-30-12-29-13-31(78-39-19-37(52(25(5)74-39)76-27(7)58)81-38-16-34(61)51(69-10)24(4)73-38)15-33(60)43(29)48(65)44(30)49(66)54(32)82-41-18-35(46(63)23(3)72-41)79-40-17-36(47(64)22(2)71-40)80-42-20-56(9,68)55(26(6)75-42)77-28(8)59/h12-13,15,21-26,32,34-42,45-47,51-55,57,60-65,68H,14,16-20H2,1-11H3/t21-,22-,23-,24-,25-,26+,32+,34-,35-,36-,37-,38-,39+,40+,41+,42+,45+,46-,47-,51+,52+,53+,54+,55+,56+/m1/s1 |
| InChI Key | IMOZZFPIRUCKDX-OYZCSHMXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C56H80O26 |
| Molecular Weight | 1169.20 g/mol |
| Exact Mass | 1168.49378265 g/mol |
| Topological Polar Surface Area (TPSA) | 359.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.24 |
| H-Bond Acceptor | 26 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 18 |
| FO0E69826C |
| 6992-69-4 |
| UNII-FO0E69826C |
| OLIVOMYCIN II |
| Olivomycin D, 3B-O-(4-O-acetyl-2,6-dideoxy-3-C-methyl-alpha-L-arabino-hexopyranosyl)- |
| Q27278092 |
| OLIVOMYCIN D, 3D-O-(4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-.ALPHA.-L-ARABINO-HEXOPYRANOSYL)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6524 | 65.24% |
| Caco-2 | - | 0.8632 | 86.32% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4479 | 44.79% |
| OATP2B1 inhibitior | - | 0.8665 | 86.65% |
| OATP1B1 inhibitior | + | 0.8188 | 81.88% |
| OATP1B3 inhibitior | + | 0.9148 | 91.48% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9773 | 97.73% |
| P-glycoprotein inhibitior | + | 0.7463 | 74.63% |
| P-glycoprotein substrate | + | 0.8171 | 81.71% |
| CYP3A4 substrate | + | 0.7396 | 73.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8835 | 88.35% |
| CYP3A4 inhibition | - | 0.8839 | 88.39% |
| CYP2C9 inhibition | - | 0.9692 | 96.92% |
| CYP2C19 inhibition | - | 0.9555 | 95.55% |
| CYP2D6 inhibition | - | 0.9228 | 92.28% |
| CYP1A2 inhibition | - | 0.6673 | 66.73% |
| CYP2C8 inhibition | + | 0.7098 | 70.98% |
| CYP inhibitory promiscuity | - | 0.9814 | 98.14% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5670 | 56.70% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.8996 | 89.96% |
| Skin irritation | - | 0.7644 | 76.44% |
| Skin corrosion | - | 0.9299 | 92.99% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7577 | 75.77% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5425 | 54.25% |
| skin sensitisation | - | 0.8919 | 89.19% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5287 | 52.87% |
| Acute Oral Toxicity (c) | III | 0.3672 | 36.72% |
| Estrogen receptor binding | + | 0.8369 | 83.69% |
| Androgen receptor binding | + | 0.8419 | 84.19% |
| Thyroid receptor binding | + | 0.7020 | 70.20% |
| Glucocorticoid receptor binding | + | 0.8806 | 88.06% |
| Aromatase binding | + | 0.8275 | 82.75% |
| PPAR gamma | + | 0.8655 | 86.55% |
| Honey bee toxicity | - | 0.6212 | 62.12% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9495 | 94.95% |
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 | 99.83% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.80% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.59% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.07% | 98.95% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 97.47% | 92.68% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.13% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.77% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.15% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.03% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.37% | 99.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 93.12% | 85.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.09% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.02% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.22% | 95.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 90.69% | 89.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 90.56% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.42% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.07% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.40% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.14% | 91.07% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.78% | 95.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.89% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.87% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.41% | 97.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.72% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.23% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.09% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.66% | 96.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.47% | 95.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.31% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.95% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.94% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.41% | 98.75% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 81.25% | 98.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76956763 |
| LOTUS | LTS0104510 |
| wikiData | Q104977133 |