Neoabyssomicin D
| Internal ID | 84609c6e-ce3b-4b57-ae96-37de12bec740 |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | (1S,4S,6S,9Z,11R,13S,14S,18S)-9,18-dihydroxy-6,13,14-trimethyl-12,16-dioxapentacyclo[8.5.2.14,13.01,11.04,11]octadeca-2,9-diene-5,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H22O6/c1-9-4-5-11(20)12-14(22)24-17-6-7-18(13(9)21)15(23)16(3,10(2)8-17)25-19(12,17)18/h6-7,9-10,15,20,23H,4-5,8H2,1-3H3/b12-11+/t9-,10-,15+,16-,17+,18-,19+/m0/s1 |
| InChI Key | ODODGFQLHOGQIL-ZHKNGJSNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H22O6 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.58 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL4209076 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9708 | 97.08% |
| Caco-2 | + | 0.5772 | 57.72% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7206 | 72.06% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8820 | 88.20% |
| OATP1B3 inhibitior | + | 0.9388 | 93.88% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7592 | 75.92% |
| BSEP inhibitior | - | 0.8959 | 89.59% |
| P-glycoprotein inhibitior | - | 0.8590 | 85.90% |
| P-glycoprotein substrate | - | 0.6114 | 61.14% |
| CYP3A4 substrate | + | 0.6450 | 64.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8824 | 88.24% |
| CYP3A4 inhibition | - | 0.8107 | 81.07% |
| CYP2C9 inhibition | - | 0.8455 | 84.55% |
| CYP2C19 inhibition | - | 0.8885 | 88.85% |
| CYP2D6 inhibition | - | 0.9282 | 92.82% |
| CYP1A2 inhibition | - | 0.7311 | 73.11% |
| CYP2C8 inhibition | - | 0.6667 | 66.67% |
| CYP inhibitory promiscuity | - | 0.9591 | 95.91% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4296 | 42.96% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.8896 | 88.96% |
| Skin irritation | + | 0.5436 | 54.36% |
| Skin corrosion | - | 0.8161 | 81.61% |
| Ames mutagenesis | - | 0.5108 | 51.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7869 | 78.69% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5703 | 57.03% |
| skin sensitisation | - | 0.8143 | 81.43% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5198 | 51.98% |
| Acute Oral Toxicity (c) | I | 0.3259 | 32.59% |
| Estrogen receptor binding | + | 0.7391 | 73.91% |
| Androgen receptor binding | + | 0.7538 | 75.38% |
| Thyroid receptor binding | + | 0.6758 | 67.58% |
| Glucocorticoid receptor binding | + | 0.7062 | 70.62% |
| Aromatase binding | + | 0.5921 | 59.21% |
| PPAR gamma | + | 0.5938 | 59.38% |
| Honey bee toxicity | - | 0.8601 | 86.01% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8628 | 86.28% |
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 | 98.00% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.82% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.96% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.61% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.96% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.35% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.18% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.79% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.67% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.30% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.95% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.36% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.25% | 83.82% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139590101 |
| LOTUS | LTS0013399 |
| wikiData | Q105189953 |