Asperophiobolin G
| Internal ID | 32bfd4d5-7f5b-4fd7-a613-dba423191699 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Ophiobolane sesterterpenoids |
| IUPAC Name | (1R,3S,7R,8E,11S,12R)-12-[(Z,2S,5R)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O4/c1-15(6-9-22(28)24(3,4)29)18-10-11-25(5)13-19-16(2)12-21(27)23(19)17(14-26)7-8-20(18)25/h6-7,9,12,14-15,18-20,22-23,28-29H,8,10-11,13H2,1-5H3/b9-6-,17-7-/t15-,18+,19+,20-,22+,23-,25+/m0/s1 |
| InChI Key | ZCYAUPOUCSSQGA-FEYSZHSJSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C25H36O4 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 4.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| (1R,3S,7R,8E,11S,12R)-12-[(Z,2S,5R)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde |
| (1R,3S,7R,8E,11S,12R)-12-((Z,2S,5R)-5,6-dihydroxy-6-methylhept-3-en-2-yl)-1,4-dimethyl-6-oxotricyclo(9.3.0.03,7)tetradeca-4,8-diene-8-carbaldehyde |
| RefChem:115014 |
| CHEMBL4168709 |
| CHEBI:225095 |
| BDBM50523073 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9838 | 98.38% |
| Caco-2 | + | 0.4926 | 49.26% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6980 | 69.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8489 | 84.89% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8394 | 83.94% |
| P-glycoprotein inhibitior | - | 0.4927 | 49.27% |
| P-glycoprotein substrate | - | 0.5137 | 51.37% |
| CYP3A4 substrate | + | 0.6693 | 66.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8895 | 88.95% |
| CYP3A4 inhibition | - | 0.8136 | 81.36% |
| CYP2C9 inhibition | - | 0.7350 | 73.50% |
| CYP2C19 inhibition | - | 0.8943 | 89.43% |
| CYP2D6 inhibition | - | 0.9166 | 91.66% |
| CYP1A2 inhibition | - | 0.7402 | 74.02% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9547 | 95.47% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6188 | 61.88% |
| Eye corrosion | - | 0.9797 | 97.97% |
| Eye irritation | - | 0.9715 | 97.15% |
| Skin irritation | + | 0.5242 | 52.42% |
| Skin corrosion | - | 0.9487 | 94.87% |
| Ames mutagenesis | - | 0.7364 | 73.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4661 | 46.61% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5229 | 52.29% |
| skin sensitisation | + | 0.5234 | 52.34% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7441 | 74.41% |
| Acute Oral Toxicity (c) | III | 0.5874 | 58.74% |
| Estrogen receptor binding | + | 0.8361 | 83.61% |
| Androgen receptor binding | + | 0.6888 | 68.88% |
| Thyroid receptor binding | + | 0.5594 | 55.94% |
| Glucocorticoid receptor binding | + | 0.7287 | 72.87% |
| Aromatase binding | + | 0.5617 | 56.17% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7219 | 72.19% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9876 | 98.76% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.70% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.47% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.32% | 95.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.39% | 85.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.17% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.92% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.68% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.33% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.58% | 96.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.22% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.41% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.21% | 91.03% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.13% | 85.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.21% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.06% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.85% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.66% | 96.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.65% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.39% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.44% | 90.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.77% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.31% | 99.23% |
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 | 145721177 |
| LOTUS | LTS0116095 |
| wikiData | Q105371805 |