Fusarielin H
| Internal ID | b05ad02c-263b-4a0f-8dff-f02dd5133ee9 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (2S,3S,4E,6E)-7-[(1aR,2R,3S,3aS,7aR,7bS)-2-[(E)-but-2-en-2-yl]-1a,6-dimethyl-3,3a,4,7,7a,7b-hexahydro-2H-naphtho[1,2-b]oxiren-3-yl]-2,4-dimethylhepta-4,6-diene-1,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O3/c1-7-16(3)22-20(10-8-9-17(4)23(27)18(5)14-26)19-12-11-15(2)13-21(19)24-25(22,6)28-24/h7-11,18-24,26-27H,12-14H2,1-6H3/b10-8+,16-7+,17-9+/t18-,19-,20-,21+,22-,23+,24-,25+/m0/s1 |
| InChI Key | IFASIJVLMUACLJ-OOAOULESSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H38O3 |
| Molecular Weight | 386.60 g/mol |
| Exact Mass | 386.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 53.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.82 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9780 | 97.80% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7885 | 78.85% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5046 | 50.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8788 | 87.88% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.8817 | 88.17% |
| BSEP inhibitior | - | 0.5657 | 56.57% |
| P-glycoprotein inhibitior | - | 0.6126 | 61.26% |
| P-glycoprotein substrate | + | 0.5606 | 56.06% |
| CYP3A4 substrate | + | 0.6194 | 61.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7744 | 77.44% |
| CYP3A4 inhibition | - | 0.8161 | 81.61% |
| CYP2C9 inhibition | - | 0.6524 | 65.24% |
| CYP2C19 inhibition | - | 0.6247 | 62.47% |
| CYP2D6 inhibition | - | 0.8995 | 89.95% |
| CYP1A2 inhibition | - | 0.5718 | 57.18% |
| CYP2C8 inhibition | - | 0.6270 | 62.70% |
| CYP inhibitory promiscuity | + | 0.6438 | 64.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6250 | 62.50% |
| Eye corrosion | - | 0.9793 | 97.93% |
| Eye irritation | - | 0.9764 | 97.64% |
| Skin irritation | - | 0.7399 | 73.99% |
| Skin corrosion | - | 0.9449 | 94.49% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8060 | 80.60% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5102 | 51.02% |
| skin sensitisation | - | 0.7097 | 70.97% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5109 | 51.09% |
| Acute Oral Toxicity (c) | III | 0.5436 | 54.36% |
| Estrogen receptor binding | + | 0.7849 | 78.49% |
| Androgen receptor binding | + | 0.6016 | 60.16% |
| Thyroid receptor binding | + | 0.7441 | 74.41% |
| Glucocorticoid receptor binding | + | 0.6344 | 63.44% |
| Aromatase binding | + | 0.6103 | 61.03% |
| PPAR gamma | + | 0.6050 | 60.50% |
| Honey bee toxicity | - | 0.6945 | 69.45% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9633 | 96.33% |
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 | 94.62% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.57% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.35% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.04% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.71% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.80% | 93.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.78% | 83.10% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.64% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.36% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.80% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.91% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.86% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.22% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.12% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.83% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.08% | 98.75% |
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 | 146684605 |
| LOTUS | LTS0237439 |
| wikiData | Q105112074 |