Tupichigenin Ac
| Internal ID | 00454992-81f7-4fc1-af10-5ca97186bfa9 |
| 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-acetyloxy-16,18-dihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H46O8/c1-16-7-12-31(36-15-16)17(2)25-24(39-31)13-22-20-8-11-30(35)14-23(34)26(37-18(3)32)27(38-19(4)33)29(30,6)21(20)9-10-28(22,25)5/h17,20-27,34-35H,1,7-15H2,2-6H3/t17-,20+,21-,22-,23+,24-,25-,26+,27+,28-,29-,30-,31+/m0/s1 |
| InChI Key | ORRBQAHWWZOTHR-VKFJXMKWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H46O8 |
| Molecular Weight | 546.70 g/mol |
| Exact Mass | 546.31926842 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.91 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL445984 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9279 | 92.79% |
| Caco-2 | - | 0.7793 | 77.93% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7936 | 79.36% |
| OATP2B1 inhibitior | - | 0.5708 | 57.08% |
| OATP1B1 inhibitior | + | 0.8717 | 87.17% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6418 | 64.18% |
| BSEP inhibitior | + | 0.7107 | 71.07% |
| P-glycoprotein inhibitior | + | 0.6631 | 66.31% |
| P-glycoprotein substrate | - | 0.5298 | 52.98% |
| CYP3A4 substrate | + | 0.7515 | 75.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8661 | 86.61% |
| CYP3A4 inhibition | - | 0.8015 | 80.15% |
| CYP2C9 inhibition | - | 0.8910 | 89.10% |
| CYP2C19 inhibition | - | 0.9359 | 93.59% |
| CYP2D6 inhibition | - | 0.9479 | 94.79% |
| CYP1A2 inhibition | - | 0.9008 | 90.08% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9394 | 93.94% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5519 | 55.19% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9189 | 91.89% |
| Skin irritation | + | 0.6150 | 61.50% |
| Skin corrosion | - | 0.9261 | 92.61% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4677 | 46.77% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5176 | 51.76% |
| skin sensitisation | - | 0.8995 | 89.95% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8273 | 82.73% |
| Acute Oral Toxicity (c) | I | 0.5623 | 56.23% |
| Estrogen receptor binding | + | 0.6582 | 65.82% |
| Androgen receptor binding | + | 0.7010 | 70.10% |
| Thyroid receptor binding | - | 0.6067 | 60.67% |
| Glucocorticoid receptor binding | + | 0.5813 | 58.13% |
| Aromatase binding | + | 0.6952 | 69.52% |
| PPAR gamma | + | 0.6197 | 61.97% |
| Honey bee toxicity | - | 0.6643 | 66.43% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5945 | 59.45% |
| Fish aquatic toxicity | + | 0.9875 | 98.75% |
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 | 98.73% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.77% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.36% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.52% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.70% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.48% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.84% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.61% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.94% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.86% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.10% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.72% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.49% | 89.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.50% | 89.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.72% | 93.04% |
| CHEMBL5028 | O14672 | ADAM10 | 81.72% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.45% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.02% | 95.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.17% | 89.05% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.13% | 82.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10973623 |
| LOTUS | LTS0122649 |
| wikiData | Q105198394 |