Marineosin A
| Internal ID | c9c83f10-6669-475f-80d2-01f1b9285d04 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | (2R,2'S,3R,5'S,7'S)-3-methoxy-5'-methyl-5-(1H-pyrrol-2-yl)spiro[3,4-dihydropyrrole-2,3'-4-oxa-18-azatricyclo[13.2.1.02,7]octadeca-1(17),15-diene] |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H35N3O2/c1-17-15-18-9-6-4-3-5-7-10-19-12-13-21(27-19)24(18)25(30-17)23(29-2)16-22(28-25)20-11-8-14-26-20/h8,11-14,17-18,23-24,26-27H,3-7,9-10,15-16H2,1-2H3/t17-,18-,23+,24-,25-/m0/s1 |
| InChI Key | JPTGQNMDWMSVSF-DUENCVSESA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C25H35N3O2 |
| Molecular Weight | 409.60 g/mol |
| Exact Mass | 409.27292737 g/mol |
| Topological Polar Surface Area (TPSA) | 62.40 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.35 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEBI:66676 |
| (1R,3S,3'R,4aS,15aS)-3'-methoxy-3-methyl-5'-(1H-pyrrol-2-yl)-3',4,4',4a,5,6,7,8,9,10,11,15a-dodecahydro-3H-spiro[12,15-epiminocyclotrideca[c]pyran-1,2'-pyrrole] |
| CHEMBL1221447 |
| Q27135296 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9844 | 98.44% |
| Caco-2 | + | 0.5088 | 50.88% |
| Blood Brain Barrier | + | 0.8129 | 81.29% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4734 | 47.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8791 | 87.91% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.7835 | 78.35% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9138 | 91.38% |
| P-glycoprotein inhibitior | + | 0.8078 | 80.78% |
| P-glycoprotein substrate | + | 0.6135 | 61.35% |
| CYP3A4 substrate | + | 0.6573 | 65.73% |
| CYP2C9 substrate | + | 0.5648 | 56.48% |
| CYP2D6 substrate | - | 0.7783 | 77.83% |
| CYP3A4 inhibition | - | 0.9027 | 90.27% |
| CYP2C9 inhibition | - | 0.7906 | 79.06% |
| CYP2C19 inhibition | - | 0.6211 | 62.11% |
| CYP2D6 inhibition | - | 0.8205 | 82.05% |
| CYP1A2 inhibition | - | 0.6524 | 65.24% |
| CYP2C8 inhibition | + | 0.7936 | 79.36% |
| CYP inhibitory promiscuity | - | 0.6681 | 66.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6517 | 65.17% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9721 | 97.21% |
| Skin irritation | - | 0.7605 | 76.05% |
| Skin corrosion | - | 0.9126 | 91.26% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7795 | 77.95% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5678 | 56.78% |
| skin sensitisation | - | 0.8398 | 83.98% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8887 | 88.87% |
| Acute Oral Toxicity (c) | III | 0.6020 | 60.20% |
| Estrogen receptor binding | + | 0.7678 | 76.78% |
| Androgen receptor binding | + | 0.7028 | 70.28% |
| Thyroid receptor binding | + | 0.6266 | 62.66% |
| Glucocorticoid receptor binding | + | 0.6776 | 67.76% |
| Aromatase binding | + | 0.6104 | 61.04% |
| PPAR gamma | - | 0.5180 | 51.80% |
| Honey bee toxicity | - | 0.8117 | 81.17% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.6186 | 61.86% |
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 | 97.94% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.66% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.47% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.23% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.85% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.69% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.54% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.98% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.26% | 91.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.04% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.71% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.13% | 92.94% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.61% | 94.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.11% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.81% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.27% | 85.30% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.18% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.22% | 97.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.04% | 93.99% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.32% | 96.39% |
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 | 135960042 |
| LOTUS | LTS0049840 |
| wikiData | Q27135296 |