Trichodermanin E
| Internal ID | 649645b0-7fe6-464e-8686-0284ce98e585 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | (1S,4S,5S,8S,10S,11R,12R,13S,14R)-4,8,13,15,15-pentamethyltetracyclo[6.5.1.11,10.05,14]pentadecane-4,11,12-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O3/c1-11-14(21)15(22)13-10-18(4)7-6-12-16(18)20(11,17(13,2)3)9-8-19(12,5)23/h11-16,21-23H,6-10H2,1-5H3/t11-,12+,13-,14-,15-,16-,18+,19+,20-/m1/s1 |
| InChI Key | IIHHJQIAZFZTSD-DRHJSFLCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H34O3 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 322.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| (1S,4S,5S,8S,10S,11R,12R,13S,14R)-4,8,13,15,15-pentamethyltetracyclo[6.5.1.11,10.05,14]pentadecane-4,11,12-triol |
| (1S,4S,5S,8S,10S,11R,12R,13S,14R)-4,8,13,15,15-pentamethyltetracyclo(6.5.1.11,10.05,14)pentadecane-4,11,12-triol |
| RefChem:191142 |
| CHEBI:212681 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | - | 0.5832 | 58.32% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6790 | 67.90% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.9367 | 93.67% |
| OATP1B3 inhibitior | + | 0.9630 | 96.30% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8506 | 85.06% |
| P-glycoprotein inhibitior | - | 0.8799 | 87.99% |
| P-glycoprotein substrate | - | 0.7173 | 71.73% |
| CYP3A4 substrate | + | 0.6058 | 60.58% |
| CYP2C9 substrate | + | 0.6091 | 60.91% |
| CYP2D6 substrate | - | 0.7537 | 75.37% |
| CYP3A4 inhibition | - | 0.9065 | 90.65% |
| CYP2C9 inhibition | - | 0.8706 | 87.06% |
| CYP2C19 inhibition | - | 0.8234 | 82.34% |
| CYP2D6 inhibition | - | 0.9715 | 97.15% |
| CYP1A2 inhibition | - | 0.7625 | 76.25% |
| CYP2C8 inhibition | - | 0.8464 | 84.64% |
| CYP inhibitory promiscuity | - | 0.9504 | 95.04% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6496 | 64.96% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.7701 | 77.01% |
| Skin irritation | + | 0.5873 | 58.73% |
| Skin corrosion | - | 0.9161 | 91.61% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5131 | 51.31% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6301 | 63.01% |
| skin sensitisation | - | 0.6336 | 63.36% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6686 | 66.86% |
| Acute Oral Toxicity (c) | III | 0.6070 | 60.70% |
| Estrogen receptor binding | + | 0.6929 | 69.29% |
| Androgen receptor binding | + | 0.5709 | 57.09% |
| Thyroid receptor binding | + | 0.5814 | 58.14% |
| Glucocorticoid receptor binding | + | 0.6271 | 62.71% |
| Aromatase binding | + | 0.7149 | 71.49% |
| PPAR gamma | - | 0.7089 | 70.89% |
| Honey bee toxicity | - | 0.7535 | 75.35% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9593 | 95.93% |
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 | 96.20% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.19% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.31% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.98% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.67% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.72% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.61% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.81% | 95.93% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.48% | 91.03% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.61% | 96.43% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.30% | 98.10% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.09% | 96.77% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.82% | 92.94% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.10% | 95.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.30% | 91.11% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.16% | 94.50% |
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 | 139590486 |
| LOTUS | LTS0095638 |
| wikiData | Q105113482 |