Antibiotic X 14873H
| Internal ID | bf397bfd-33c9-4f84-830e-3f8886c14531 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | (3R,5S,6S,7S)-7-[(2R,3S,4R,5R,6S)-5-ethyl-4,6-dihydroxy-3,6-dimethyloxan-2-yl]-3-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one |
| SMILES (Canonical) | CCC1C(C(C(OC1(C)O)C(C)C(C(C)C(=O)C(CC)C2C(CC(O2)(C)C3(C(CC(O3)(CC)C(CC)O)C)O)C)O)C)O |
| SMILES (Isomeric) | CC[C@@H]1[C@@H]([C@@H]([C@H](O[C@]1(C)O)[C@@H](C)[C@@H]([C@H](C)C(=O)[C@H](CC)[C@@H]2[C@H](C[C@@](O2)(C)[C@]3([C@@H](C[C@](O3)(CC)[C@H](CC)O)C)O)C)O)C)O |
| InChI | InChI=1S/C34H62O9/c1-12-23(27(37)20(7)26(36)21(8)30-22(9)28(38)24(13-2)32(11,39)42-30)29-18(5)16-31(10,41-29)34(40)19(6)17-33(15-4,43-34)25(35)14-3/h18-26,28-30,35-36,38-40H,12-17H2,1-11H3/t18-,19+,20-,21-,22-,23-,24+,25-,26+,28+,29-,30+,31-,32-,33+,34+/m0/s1 |
| InChI Key | IEQQACHXAULSJM-YBICIYRWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H62O9 |
| Molecular Weight | 614.80 g/mol |
| Exact Mass | 614.43938355 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.19 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 12 |
| 88263-36-9 |
| X 14873H |
| Antibiotic X-14873H |
| (5R)-3-De(carboxymethyl)-4-demethyl-4-ethyl-5-hydroxy-3-methyllysocellin |
| Lysocellin, 3-de(carboxymethyl)-4-demethyl-4-ethyl-5-hydroxy-3-methyl-, (5R)- |
| (3R,5S,6S,7S)-7-[(2R,3S,4R,5R,6S)-5-ethyl-4,6-dihydroxy-3,6-dimethyloxan-2-yl]-3-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one |
| DTXSID501008044 |
| 2,4-Dideoxy-2-ethyl-5-{6-[5'-ethyl-2'-hydroxy-5'-(1-hydroxypropyl)-2,3',4-trimethyl[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-4-methyl-1-C-methylpentopyranose |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8516 | 85.16% |
| Caco-2 | - | 0.8416 | 84.16% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6997 | 69.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8194 | 81.94% |
| OATP1B3 inhibitior | + | 0.8728 | 87.28% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7847 | 78.47% |
| P-glycoprotein inhibitior | + | 0.7122 | 71.22% |
| P-glycoprotein substrate | + | 0.5718 | 57.18% |
| CYP3A4 substrate | + | 0.6493 | 64.93% |
| CYP2C9 substrate | - | 0.8148 | 81.48% |
| CYP2D6 substrate | - | 0.8295 | 82.95% |
| CYP3A4 inhibition | - | 0.7180 | 71.80% |
| CYP2C9 inhibition | - | 0.8675 | 86.75% |
| CYP2C19 inhibition | - | 0.8327 | 83.27% |
| CYP2D6 inhibition | - | 0.9504 | 95.04% |
| CYP1A2 inhibition | - | 0.9156 | 91.56% |
| CYP2C8 inhibition | + | 0.5792 | 57.92% |
| CYP inhibitory promiscuity | - | 0.9175 | 91.75% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6402 | 64.02% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9198 | 91.98% |
| Skin irritation | - | 0.6393 | 63.93% |
| Skin corrosion | - | 0.9122 | 91.22% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5234 | 52.34% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5074 | 50.74% |
| skin sensitisation | - | 0.8437 | 84.37% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8791 | 87.91% |
| Acute Oral Toxicity (c) | II | 0.3710 | 37.10% |
| Estrogen receptor binding | + | 0.6393 | 63.93% |
| Androgen receptor binding | + | 0.6993 | 69.93% |
| Thyroid receptor binding | - | 0.5514 | 55.14% |
| Glucocorticoid receptor binding | + | 0.6755 | 67.55% |
| Aromatase binding | + | 0.6708 | 67.08% |
| PPAR gamma | + | 0.6275 | 62.75% |
| Honey bee toxicity | - | 0.7324 | 73.24% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9119 | 91.19% |
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 | 98.01% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.72% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.31% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.62% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.58% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.56% | 96.47% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 92.29% | 97.31% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.87% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.56% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.48% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.44% | 93.56% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.39% | 95.71% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.31% | 96.61% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 86.76% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.63% | 96.77% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.93% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.63% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.82% | 90.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.50% | 96.90% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.78% | 97.64% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.21% | 97.14% |
| CHEMBL1859 | O95180 | Voltage-gated T-type calcium channel alpha-1H subunit | 80.86% | 98.57% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.82% | 89.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.82% | 92.86% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.55% | 98.05% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.12% | 100.00% |
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 | 174676 |
| LOTUS | LTS0003347 |
| wikiData | Q76084357 |