Fusaravenin
| Internal ID | 1ccd48f6-df60-4dfe-aade-bf74e3605781 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthalenecarboxylic acids and derivatives > Naphthalenecarboxylic acids |
| IUPAC Name | 3-(2-morpholin-4-ylethyl)benzo[g][1,2]benzoxazole-6-carboxylic acid |
| SMILES (Canonical) | C1COCCN1CCC2=NOC3=C2C=CC4=C3C=CC=C4C(=O)O |
| SMILES (Isomeric) | C1COCCN1CCC2=NOC3=C2C=CC4=C3C=CC=C4C(=O)O |
| InChI | InChI=1S/C18H18N2O4/c21-18(22)14-3-1-2-13-12(14)4-5-15-16(19-24-17(13)15)6-7-20-8-10-23-11-9-20/h1-5H,6-11H2,(H,21,22) |
| InChI Key | ABLWXHACHIZQMD-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H18N2O4 |
| Molecular Weight | 326.30 g/mol |
| Exact Mass | 326.12665706 g/mol |
| Topological Polar Surface Area (TPSA) | 75.80 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 2.55 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9413 | 94.13% |
| Caco-2 | - | 0.7322 | 73.22% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5710 | 57.10% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.9460 | 94.60% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 0.8409 | 84.09% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.5557 | 55.57% |
| P-glycoprotein inhibitior | - | 0.7279 | 72.79% |
| P-glycoprotein substrate | - | 0.5894 | 58.94% |
| CYP3A4 substrate | + | 0.5156 | 51.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6879 | 68.79% |
| CYP3A4 inhibition | - | 0.8429 | 84.29% |
| CYP2C9 inhibition | - | 0.8858 | 88.58% |
| CYP2C19 inhibition | - | 0.9519 | 95.19% |
| CYP2D6 inhibition | - | 0.9515 | 95.15% |
| CYP1A2 inhibition | - | 0.6150 | 61.50% |
| CYP2C8 inhibition | - | 0.5599 | 55.99% |
| CYP inhibitory promiscuity | - | 0.8424 | 84.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5555 | 55.55% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9453 | 94.53% |
| Skin irritation | - | 0.8110 | 81.10% |
| Skin corrosion | - | 0.9487 | 94.87% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6528 | 65.28% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8844 | 88.44% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7446 | 74.46% |
| Acute Oral Toxicity (c) | III | 0.7434 | 74.34% |
| Estrogen receptor binding | + | 0.6124 | 61.24% |
| Androgen receptor binding | - | 0.4855 | 48.55% |
| Thyroid receptor binding | + | 0.5172 | 51.72% |
| Glucocorticoid receptor binding | + | 0.6925 | 69.25% |
| Aromatase binding | + | 0.8152 | 81.52% |
| PPAR gamma | + | 0.6764 | 67.64% |
| Honey bee toxicity | - | 0.9375 | 93.75% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.4208 | 42.08% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.00% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.71% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.99% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.95% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.80% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 92.81% | 81.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 92.54% | 87.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.43% | 95.56% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 91.19% | 96.25% |
| CHEMBL3105 | P09874 | Poly [ADP-ribose] polymerase-1 | 87.36% | 93.90% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.27% | 95.50% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 86.86% | 87.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.53% | 95.17% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.47% | 93.04% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 84.37% | 85.83% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.94% | 94.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.31% | 92.29% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.26% | 95.89% |
| CHEMBL2047 | Q96RI1 | Bile acid receptor FXR | 81.11% | 96.10% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.58% | 93.00% |
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 | 146682794 |
| LOTUS | LTS0251718 |
| wikiData | Q104908679 |