Gobienine B
| Internal ID | 6c16fcb3-9cca-467a-8e7f-72878e4e52c8 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,3S,5S,6R,7R,8R,11R,12R,15S,29S,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-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/C33H56O13/c1-18-15-13-11-9-7-5-4-6-8-10-12-14-16-21-23(19(2)30(39)43-21)31(40)45-28-26(37)24(35)20(3)42-33(28)46-29-27(38)25(36)22(17-34)44-32(29)41-18/h18-29,32-38H,4-17H2,1-3H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-,28+,29+,32+,33-/m0/s1 |
| InChI Key | SFUQOJLEXBXXJQ-LNXSZWLCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H56O13 |
| Molecular Weight | 660.80 g/mol |
| Exact Mass | 660.37209184 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6702 | 67.02% |
| Caco-2 | - | 0.8422 | 84.22% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8130 | 81.30% |
| OATP2B1 inhibitior | - | 0.7160 | 71.60% |
| OATP1B1 inhibitior | + | 0.8286 | 82.86% |
| OATP1B3 inhibitior | + | 0.9202 | 92.02% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.5653 | 56.53% |
| P-glycoprotein inhibitior | - | 0.4434 | 44.34% |
| P-glycoprotein substrate | - | 0.6273 | 62.73% |
| CYP3A4 substrate | + | 0.5531 | 55.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8712 | 87.12% |
| CYP3A4 inhibition | - | 0.8278 | 82.78% |
| CYP2C9 inhibition | - | 0.9033 | 90.33% |
| CYP2C19 inhibition | - | 0.9043 | 90.43% |
| CYP2D6 inhibition | - | 0.9491 | 94.91% |
| CYP1A2 inhibition | - | 0.8820 | 88.20% |
| CYP2C8 inhibition | - | 0.8378 | 83.78% |
| CYP inhibitory promiscuity | - | 0.9792 | 97.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7064 | 70.64% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9063 | 90.63% |
| Skin irritation | - | 0.7007 | 70.07% |
| Skin corrosion | - | 0.9467 | 94.67% |
| Ames mutagenesis | - | 0.5945 | 59.45% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4695 | 46.95% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5269 | 52.69% |
| skin sensitisation | - | 0.9401 | 94.01% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6994 | 69.94% |
| Acute Oral Toxicity (c) | III | 0.4753 | 47.53% |
| Estrogen receptor binding | + | 0.7029 | 70.29% |
| Androgen receptor binding | + | 0.5535 | 55.35% |
| Thyroid receptor binding | - | 0.6655 | 66.55% |
| Glucocorticoid receptor binding | - | 0.4647 | 46.47% |
| Aromatase binding | + | 0.5464 | 54.64% |
| PPAR gamma | - | 0.5202 | 52.02% |
| Honey bee toxicity | - | 0.8785 | 87.85% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9087 | 90.87% |
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 | 94.58% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.70% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.12% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.25% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.43% | 93.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.27% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.82% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.56% | 93.04% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.51% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.05% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.81% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.29% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.76% | 95.50% |
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 | 101204278 |
| LOTUS | LTS0177938 |
| wikiData | Q77278960 |