Gobienine A
| Internal ID | 4c078280-5166-4faa-bedc-dd76e75a3cf6 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | (1R,3S,5R,6S,7S,8R,11S,12R,15S,29R,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-5,33-bis(hydroxymethyl)-12,29-dimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H56O14/c1-18-14-12-10-8-6-4-3-5-7-9-11-13-15-20-23(19(2)30(40)43-20)31(41)46-28-26(38)24(36)22(17-35)45-33(28)47-29-27(39)25(37)21(16-34)44-32(29)42-18/h18-29,32-39H,3-17H2,1-2H3/t18-,19-,20+,21-,22-,23+,24-,25-,26+,27+,28-,29-,32-,33+/m1/s1 |
| InChI Key | NFJPUMMCMMCPKZ-HSOMKZNASA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C33H56O14 |
| Molecular Weight | 676.80 g/mol |
| Exact Mass | 676.36700646 g/mol |
| Topological Polar Surface Area (TPSA) | 211.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 0.83 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7476 | 74.76% |
| Caco-2 | - | 0.8600 | 86.00% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8118 | 81.18% |
| OATP2B1 inhibitior | - | 0.7168 | 71.68% |
| OATP1B1 inhibitior | + | 0.8381 | 83.81% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.4671 | 46.71% |
| P-glycoprotein inhibitior | - | 0.4723 | 47.23% |
| P-glycoprotein substrate | - | 0.7057 | 70.57% |
| CYP3A4 substrate | + | 0.5325 | 53.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8712 | 87.12% |
| CYP3A4 inhibition | - | 0.8793 | 87.93% |
| CYP2C9 inhibition | - | 0.9164 | 91.64% |
| CYP2C19 inhibition | - | 0.9003 | 90.03% |
| CYP2D6 inhibition | - | 0.9438 | 94.38% |
| CYP1A2 inhibition | - | 0.9004 | 90.04% |
| CYP2C8 inhibition | - | 0.8775 | 87.75% |
| CYP inhibitory promiscuity | - | 0.9811 | 98.11% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7015 | 70.15% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9073 | 90.73% |
| Skin irritation | - | 0.7599 | 75.99% |
| Skin corrosion | - | 0.9488 | 94.88% |
| Ames mutagenesis | - | 0.6545 | 65.45% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6557 | 65.57% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5144 | 51.44% |
| skin sensitisation | - | 0.9434 | 94.34% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4578 | 45.78% |
| Acute Oral Toxicity (c) | III | 0.4837 | 48.37% |
| Estrogen receptor binding | + | 0.7282 | 72.82% |
| Androgen receptor binding | + | 0.5728 | 57.28% |
| Thyroid receptor binding | - | 0.6440 | 64.40% |
| Glucocorticoid receptor binding | - | 0.5304 | 53.04% |
| Aromatase binding | + | 0.5486 | 54.86% |
| PPAR gamma | - | 0.5344 | 53.44% |
| Honey bee toxicity | - | 0.8973 | 89.73% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8922 | 89.22% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.67% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.30% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.17% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.14% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.36% | 93.67% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.22% | 93.04% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.83% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.14% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.06% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.81% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.37% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.20% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.76% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.51% | 100.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.32% | 96.37% |
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 | 101204277 |
| LOTUS | LTS0168510 |
| wikiData | Q77385242 |