Anhydroepiophiobolin A
| Internal ID | 84bfb49a-7d5e-4993-b7ff-6fc572309cf8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Ophiobolane sesterterpenoids |
| IUPAC Name | (1'R,2S,3S,3'S,5R,7'R,8'E,11'R)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-8'-carbaldehyde |
| SMILES (Canonical) | CC1CC(OC12CCC3(C2CC=C(C4C(C3)C(=CC4=O)C)C=O)C)C=C(C)C |
| SMILES (Isomeric) | C[C@H]1C[C@@H](O[C@@]12CC[C@]3([C@H]2C/C=C(\[C@H]4[C@H](C3)C(=CC4=O)C)/C=O)C)C=C(C)C |
| InChI | InChI=1S/C25H34O3/c1-15(2)10-19-12-17(4)25(28-19)9-8-24(5)13-20-16(3)11-21(27)23(20)18(14-26)6-7-22(24)25/h6,10-11,14,17,19-20,22-23H,7-9,12-13H2,1-5H3/b18-6-/t17-,19-,20+,22+,23-,24+,25-/m0/s1 |
| InChI Key | MDYSLOGZXCWLSL-MUKMEUIDSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C25H34O3 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.21 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 90411-20-4 |
| AnhydroepiophiobolinA |
| Anhydro-6-epiophiobolin A |
| 3-ANHYDRO-6-EPI-OPHIOBOLIN A |
| (1'R,2S,3S,3'S,5R,7'R,8'E,11'R)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-8'-carbaldehyde |
| CHEMBL2393053 |
| HY-N8488 |
| BDBM50530670 |
| AKOS040755892 |
| CS-0144745 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.5205 | 52.05% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6581 | 65.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8714 | 87.14% |
| OATP1B3 inhibitior | + | 0.9524 | 95.24% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8240 | 82.40% |
| P-glycoprotein inhibitior | + | 0.6457 | 64.57% |
| P-glycoprotein substrate | - | 0.5178 | 51.78% |
| CYP3A4 substrate | + | 0.6734 | 67.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8634 | 86.34% |
| CYP3A4 inhibition | - | 0.8605 | 86.05% |
| CYP2C9 inhibition | - | 0.8303 | 83.03% |
| CYP2C19 inhibition | - | 0.7413 | 74.13% |
| CYP2D6 inhibition | - | 0.9418 | 94.18% |
| CYP1A2 inhibition | - | 0.6045 | 60.45% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9066 | 90.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5607 | 56.07% |
| Eye corrosion | - | 0.9549 | 95.49% |
| Eye irritation | - | 0.9559 | 95.59% |
| Skin irritation | + | 0.5053 | 50.53% |
| Skin corrosion | - | 0.9105 | 91.05% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7826 | 78.26% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5042 | 50.42% |
| skin sensitisation | + | 0.5771 | 57.71% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7215 | 72.15% |
| Acute Oral Toxicity (c) | III | 0.6718 | 67.18% |
| Estrogen receptor binding | + | 0.9270 | 92.70% |
| Androgen receptor binding | + | 0.6124 | 61.24% |
| Thyroid receptor binding | + | 0.7159 | 71.59% |
| Glucocorticoid receptor binding | + | 0.8895 | 88.95% |
| Aromatase binding | + | 0.6569 | 65.69% |
| PPAR gamma | + | 0.5691 | 56.91% |
| Honey bee toxicity | - | 0.7044 | 70.44% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.18% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.44% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.22% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.80% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.03% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.65% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.61% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.50% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.15% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.52% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.94% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.26% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.58% | 91.07% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.66% | 96.90% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.15% | 85.94% |
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 | 12306828 |
| LOTUS | LTS0039984 |
| wikiData | Q105162027 |