Neoabyssomicin B
| Internal ID | 96ea9c59-b27c-4dfb-93db-5d323f33bfbd |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | (1S,2S,3S,4E,8S,15S,17S)-2-hydroxy-1,8,17-trimethyl-7,14,18-trioxatetracyclo[10.5.2.03,15.015,19]nonadeca-4,12(19)-diene-6,11,13-trione |
| SMILES (Canonical) | CC1CCC(=O)C2=C3C4(CC(C(O3)(C(C4C=CC(=O)O1)O)C)C)OC2=O |
| SMILES (Isomeric) | C[C@H]1CCC(=O)C2=C3[C@@]4(C[C@@H]([C@](O3)([C@H]([C@@H]4/C=C/C(=O)O1)O)C)C)OC2=O |
| InChI | InChI=1S/C19H22O7/c1-9-8-19-11-5-7-13(21)24-10(2)4-6-12(20)14(17(23)26-19)16(19)25-18(9,3)15(11)22/h5,7,9-11,15,22H,4,6,8H2,1-3H3/b7-5+/t9-,10-,11-,15-,18-,19-/m0/s1 |
| InChI Key | AYFGLFCHCAUWKV-NFUGBNBJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O7 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.19 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9748 | 97.48% |
| Caco-2 | + | 0.5249 | 52.49% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7911 | 79.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8631 | 86.31% |
| OATP1B3 inhibitior | + | 0.9518 | 95.18% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6771 | 67.71% |
| BSEP inhibitior | - | 0.6397 | 63.97% |
| P-glycoprotein inhibitior | - | 0.7203 | 72.03% |
| P-glycoprotein substrate | - | 0.6769 | 67.69% |
| CYP3A4 substrate | + | 0.6546 | 65.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8838 | 88.38% |
| CYP3A4 inhibition | - | 0.8058 | 80.58% |
| CYP2C9 inhibition | - | 0.9223 | 92.23% |
| CYP2C19 inhibition | - | 0.9472 | 94.72% |
| CYP2D6 inhibition | - | 0.9153 | 91.53% |
| CYP1A2 inhibition | - | 0.6206 | 62.06% |
| CYP2C8 inhibition | - | 0.7711 | 77.11% |
| CYP inhibitory promiscuity | - | 0.9239 | 92.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.5266 | 52.66% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9386 | 93.86% |
| Skin irritation | + | 0.5996 | 59.96% |
| Skin corrosion | - | 0.7754 | 77.54% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7009 | 70.09% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6033 | 60.33% |
| skin sensitisation | - | 0.8018 | 80.18% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.5568 | 55.68% |
| Acute Oral Toxicity (c) | III | 0.4418 | 44.18% |
| Estrogen receptor binding | + | 0.8256 | 82.56% |
| Androgen receptor binding | + | 0.6242 | 62.42% |
| Thyroid receptor binding | - | 0.5647 | 56.47% |
| Glucocorticoid receptor binding | + | 0.6757 | 67.57% |
| Aromatase binding | + | 0.5423 | 54.23% |
| PPAR gamma | + | 0.6480 | 64.80% |
| Honey bee toxicity | - | 0.8439 | 84.39% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9274 | 92.74% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.27% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.19% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.04% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.39% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.96% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.33% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.31% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.99% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.76% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.43% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.34% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.06% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.59% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.17% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139590206 |
| LOTUS | LTS0076862 |
| wikiData | Q104921061 |