Ganoboninone D
| Internal ID | aea5fcbb-9459-457c-8909-98b3ef59a40f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl 3-[(1R,2R,5S,6R,10R,13S,14S)-2-hydroxy-5,10,14-trimethyl-6-[(2S)-2-methyloxiran-2-yl]-3,8-dioxo-14-(3-oxopentyl)-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-4(9)-en-5-yl]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O8/c1-7-17(31)8-13-28(4)19-9-12-27(3)22-18(32)14-20(29(5)15-37-29)26(2,11-10-21(33)36-6)23(22)24(34)25(35)30(19,27)16-38-28/h19-20,25,35H,7-16H2,1-6H3/t19-,20-,25+,26+,27+,28+,29-,30+/m1/s1 |
| InChI Key | WHVXPOKOWPLVPS-CAYUPQFCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H42O8 |
| Molecular Weight | 530.60 g/mol |
| Exact Mass | 530.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 3.51 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | - | 0.6505 | 65.05% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8376 | 83.76% |
| OATP2B1 inhibitior | - | 0.7188 | 71.88% |
| OATP1B1 inhibitior | + | 0.8347 | 83.47% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9219 | 92.19% |
| P-glycoprotein inhibitior | + | 0.7190 | 71.90% |
| P-glycoprotein substrate | + | 0.5888 | 58.88% |
| CYP3A4 substrate | + | 0.6767 | 67.67% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.8792 | 87.92% |
| CYP3A4 inhibition | - | 0.6083 | 60.83% |
| CYP2C9 inhibition | - | 0.7380 | 73.80% |
| CYP2C19 inhibition | - | 0.8070 | 80.70% |
| CYP2D6 inhibition | - | 0.9347 | 93.47% |
| CYP1A2 inhibition | - | 0.8673 | 86.73% |
| CYP2C8 inhibition | + | 0.4899 | 48.99% |
| CYP inhibitory promiscuity | - | 0.7916 | 79.16% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4405 | 44.05% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.8951 | 89.51% |
| Skin irritation | - | 0.5796 | 57.96% |
| Skin corrosion | - | 0.9369 | 93.69% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4151 | 41.51% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.9084 | 90.84% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6541 | 65.41% |
| Acute Oral Toxicity (c) | I | 0.4236 | 42.36% |
| Estrogen receptor binding | + | 0.6838 | 68.38% |
| Androgen receptor binding | + | 0.7194 | 71.94% |
| Thyroid receptor binding | + | 0.5556 | 55.56% |
| Glucocorticoid receptor binding | + | 0.8019 | 80.19% |
| Aromatase binding | + | 0.6973 | 69.73% |
| PPAR gamma | + | 0.5697 | 56.97% |
| Honey bee toxicity | - | 0.7395 | 73.95% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9913 | 99.13% |
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 | 98.91% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.11% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.80% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.88% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.00% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.65% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.86% | 92.62% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.49% | 96.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.99% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.39% | 94.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.93% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.49% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.35% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.30% | 92.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.26% | 82.69% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.16% | 96.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.50% | 89.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.16% | 95.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.54% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.53% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.12% | 99.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.26% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122370817 |
| LOTUS | LTS0040463 |
| wikiData | Q105305938 |