Tupichigenin Aa
| Internal ID | 61f5049d-da09-4abf-921d-1286ba559d75 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1S,2S,4S,6R,7S,8R,9S,12S,13S,14S,15R,16R,18S)-14,15-diacetyloxy-18-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H48O9/c1-17-8-13-33(38-16-17)18(2)27-25(42-33)14-24-22-9-12-32(37)15-26(39-19(3)34)28(40-20(4)35)29(41-21(5)36)31(32,7)23(22)10-11-30(24,27)6/h18,22-29,37H,1,8-16H2,2-7H3/t18-,22+,23-,24-,25-,26+,27-,28+,29+,30-,31-,32-,33+/m0/s1 |
| InChI Key | FNFPRXDTKCJEJB-GMUBKUCRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H48O9 |
| Molecular Weight | 588.70 g/mol |
| Exact Mass | 588.32983310 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEMBL444455 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9744 | 97.44% |
| Caco-2 | - | 0.8165 | 81.65% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8411 | 84.11% |
| OATP2B1 inhibitior | - | 0.5673 | 56.73% |
| OATP1B1 inhibitior | + | 0.8783 | 87.83% |
| OATP1B3 inhibitior | + | 0.8921 | 89.21% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6168 | 61.68% |
| BSEP inhibitior | + | 0.8201 | 82.01% |
| P-glycoprotein inhibitior | + | 0.7438 | 74.38% |
| P-glycoprotein substrate | - | 0.5280 | 52.80% |
| CYP3A4 substrate | + | 0.7493 | 74.93% |
| CYP2C9 substrate | - | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.8726 | 87.26% |
| CYP3A4 inhibition | - | 0.7153 | 71.53% |
| CYP2C9 inhibition | - | 0.8485 | 84.85% |
| CYP2C19 inhibition | - | 0.8949 | 89.49% |
| CYP2D6 inhibition | - | 0.9542 | 95.42% |
| CYP1A2 inhibition | - | 0.8230 | 82.30% |
| CYP2C8 inhibition | + | 0.5453 | 54.53% |
| CYP inhibitory promiscuity | - | 0.9557 | 95.57% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5530 | 55.30% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9082 | 90.82% |
| Skin irritation | + | 0.6412 | 64.12% |
| Skin corrosion | - | 0.9233 | 92.33% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3711 | 37.11% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8957 | 89.57% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8334 | 83.34% |
| Acute Oral Toxicity (c) | I | 0.5696 | 56.96% |
| Estrogen receptor binding | + | 0.7273 | 72.73% |
| Androgen receptor binding | + | 0.7082 | 70.82% |
| Thyroid receptor binding | - | 0.6057 | 60.57% |
| Glucocorticoid receptor binding | + | 0.6618 | 66.18% |
| Aromatase binding | + | 0.7112 | 71.12% |
| PPAR gamma | + | 0.6730 | 67.30% |
| Honey bee toxicity | - | 0.6555 | 65.55% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6245 | 62.45% |
| Fish aquatic toxicity | + | 0.9894 | 98.94% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.44% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.27% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.65% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.53% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.48% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.44% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.20% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.41% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.18% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.10% | 95.56% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.17% | 95.38% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.98% | 89.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.97% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.97% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.88% | 93.04% |
| CHEMBL5028 | O14672 | ADAM10 | 81.27% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.45% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.24% | 97.28% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.22% | 92.50% |
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 | 11124786 |
| LOTUS | LTS0030103 |
| wikiData | Q104998277 |