Dehydroxychlorofusarielin B
| Internal ID | 6000703f-3f70-4aa7-99c1-da7e5d252d0a |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (2S,3S,4E,6E)-7-[(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-5-chloro-6-hydroxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-2,4-dimethylhepta-4,6-diene-1,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H39ClO4/c1-7-14(2)21-17(10-8-9-15(3)22(28)16(4)13-27)18-11-20(26)24(5,29)12-19(18)23-25(21,6)30-23/h7-10,16-23,27-29H,11-13H2,1-6H3/b10-8+,14-7+,15-9+/t16-,17-,18-,19+,20+,21-,22+,23-,24+,25+/m0/s1 |
| InChI Key | NUVPMECBNLBBBB-RGIDNKBKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H39ClO4 |
| Molecular Weight | 439.00 g/mol |
| Exact Mass | 438.2536874 g/mol |
| Topological Polar Surface Area (TPSA) | 73.20 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.23 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| (2S,3S,4E,6E)-7-[(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-5-chloro-6-hydroxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-2,4-dimethylhepta-4,6-diene-1,3-diol |
| CHEMBL426203 |
| CHEBI:188767 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9797 | 97.97% |
| Caco-2 | - | 0.6095 | 60.95% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5469 | 54.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8588 | 85.88% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4942 | 49.42% |
| P-glycoprotein inhibitior | - | 0.6709 | 67.09% |
| P-glycoprotein substrate | + | 0.5599 | 55.99% |
| CYP3A4 substrate | + | 0.6488 | 64.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8084 | 80.84% |
| CYP3A4 inhibition | - | 0.7540 | 75.40% |
| CYP2C9 inhibition | - | 0.7795 | 77.95% |
| CYP2C19 inhibition | - | 0.7626 | 76.26% |
| CYP2D6 inhibition | - | 0.9031 | 90.31% |
| CYP1A2 inhibition | - | 0.7615 | 76.15% |
| CYP2C8 inhibition | - | 0.6080 | 60.80% |
| CYP inhibitory promiscuity | - | 0.6965 | 69.65% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8251 | 82.51% |
| Carcinogenicity (trinary) | Non-required | 0.6014 | 60.14% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9774 | 97.74% |
| Skin irritation | - | 0.6949 | 69.49% |
| Skin corrosion | - | 0.9261 | 92.61% |
| Ames mutagenesis | + | 0.5322 | 53.22% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6683 | 66.83% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5321 | 53.21% |
| skin sensitisation | - | 0.7840 | 78.40% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5580 | 55.80% |
| Acute Oral Toxicity (c) | III | 0.5125 | 51.25% |
| Estrogen receptor binding | + | 0.8456 | 84.56% |
| Androgen receptor binding | + | 0.6213 | 62.13% |
| Thyroid receptor binding | + | 0.7280 | 72.80% |
| Glucocorticoid receptor binding | + | 0.7062 | 70.62% |
| Aromatase binding | + | 0.6466 | 64.66% |
| PPAR gamma | + | 0.6474 | 64.74% |
| Honey bee toxicity | - | 0.5550 | 55.50% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9669 | 96.69% |
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 | 94.83% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.07% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.04% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.99% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.13% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.71% | 89.05% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.62% | 83.82% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.45% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.39% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.86% | 95.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.35% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.32% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.44% | 96.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.27% | 91.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.33% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.13% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.86% | 89.34% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.40% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.37% | 90.17% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.09% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16756890 |
| LOTUS | LTS0263825 |
| wikiData | Q77384541 |