5-Demethoxyfumagillol
| Internal ID | bf979090-baed-47f0-9ef2-d8f0dae97936 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | (3R,4S,6R)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol |
| SMILES (Canonical) | CC(=CCC1C(O1)(C)C2CC(CCC23CO3)O)C |
| SMILES (Isomeric) | CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2C[C@@H](CC[C@]23CO3)O)C |
| InChI | InChI=1S/C15H24O3/c1-10(2)4-5-13-14(3,18-13)12-8-11(16)6-7-15(12)9-17-15/h4,11-13,16H,5-9H2,1-3H3/t11-,12-,13-,14-,15+/m1/s1 |
| InChI Key | GQZNLCVCDSSGRA-RYPNDVFKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 45.30 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| (3R,4S,6R)-4-((2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl)-1-oxaspiro(2.5)octan-6-ol |
| (3R,4S,6R)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol |
| RefChem:102456 |
| 251116-13-9 |
| SCHEMBL8007383 |
| CHEBI:189243 |
| GQZNLCVCDSSGRA-RYPNDVFKSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.7687 | 76.87% |
| Blood Brain Barrier | + | 0.5566 | 55.66% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7407 | 74.07% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.8815 | 88.15% |
| OATP1B3 inhibitior | + | 0.9551 | 95.51% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.5816 | 58.16% |
| P-glycoprotein inhibitior | - | 0.9179 | 91.79% |
| P-glycoprotein substrate | - | 0.7293 | 72.93% |
| CYP3A4 substrate | + | 0.6035 | 60.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7366 | 73.66% |
| CYP3A4 inhibition | - | 0.8983 | 89.83% |
| CYP2C9 inhibition | - | 0.7830 | 78.30% |
| CYP2C19 inhibition | - | 0.8140 | 81.40% |
| CYP2D6 inhibition | - | 0.9383 | 93.83% |
| CYP1A2 inhibition | - | 0.8138 | 81.38% |
| CYP2C8 inhibition | - | 0.7251 | 72.51% |
| CYP inhibitory promiscuity | - | 0.9124 | 91.24% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6100 | 61.00% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | - | 0.8721 | 87.21% |
| Skin irritation | - | 0.7027 | 70.27% |
| Skin corrosion | - | 0.9506 | 95.06% |
| Ames mutagenesis | - | 0.6807 | 68.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5620 | 56.20% |
| skin sensitisation | - | 0.5927 | 59.27% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.7799 | 77.99% |
| Acute Oral Toxicity (c) | III | 0.5861 | 58.61% |
| Estrogen receptor binding | - | 0.4864 | 48.64% |
| Androgen receptor binding | - | 0.5397 | 53.97% |
| Thyroid receptor binding | - | 0.5604 | 56.04% |
| Glucocorticoid receptor binding | + | 0.6458 | 64.58% |
| Aromatase binding | - | 0.5650 | 56.50% |
| PPAR gamma | - | 0.5072 | 50.72% |
| Honey bee toxicity | - | 0.7626 | 76.26% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8533 | 85.33% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.92% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.46% | 91.11% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 93.15% | 97.28% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.79% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 92.76% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.54% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.30% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.37% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.99% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.14% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.58% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.10% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.83% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.87% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.29% | 92.62% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.21% | 97.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.74% | 100.00% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.64% | 98.99% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.30% | 95.58% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46192947 |
| LOTUS | LTS0239120 |
| wikiData | Q75052730 |