3,15-O-diacetyldehydrotrametenolic acid
| Internal ID | 10e3af52-0160-4e88-9d6f-5af7686a5877 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R)-2-[(3S,5R,10S,13R,14R,15S,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H50O6/c1-20(2)11-10-12-23(30(37)38)26-19-29(40-22(4)36)34(9)25-13-14-27-31(5,6)28(39-21(3)35)16-17-32(27,7)24(25)15-18-33(26,34)8/h11,13,15,23,26-29H,10,12,14,16-19H2,1-9H3,(H,37,38)/t23-,26-,27+,28+,29+,32-,33-,34-/m1/s1 |
| InChI Key | ZLXXRJXYYYIEIW-KLNYWHDDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H50O6 |
| Molecular Weight | 554.80 g/mol |
| Exact Mass | 554.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 7.43 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | - | 0.6920 | 69.20% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8982 | 89.82% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.7725 | 77.25% |
| OATP1B3 inhibitior | - | 0.6839 | 68.39% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | + | 0.9949 | 99.49% |
| P-glycoprotein inhibitior | + | 0.8264 | 82.64% |
| P-glycoprotein substrate | - | 0.6229 | 62.29% |
| CYP3A4 substrate | + | 0.6805 | 68.05% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8963 | 89.63% |
| CYP3A4 inhibition | - | 0.8032 | 80.32% |
| CYP2C9 inhibition | - | 0.8442 | 84.42% |
| CYP2C19 inhibition | - | 0.8988 | 89.88% |
| CYP2D6 inhibition | - | 0.9562 | 95.62% |
| CYP1A2 inhibition | - | 0.8276 | 82.76% |
| CYP2C8 inhibition | + | 0.5297 | 52.97% |
| CYP inhibitory promiscuity | - | 0.8109 | 81.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6770 | 67.70% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9216 | 92.16% |
| Skin irritation | + | 0.6461 | 64.61% |
| Skin corrosion | - | 0.9633 | 96.33% |
| Ames mutagenesis | - | 0.7044 | 70.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3713 | 37.13% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5372 | 53.72% |
| skin sensitisation | - | 0.7139 | 71.39% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6307 | 63.07% |
| Acute Oral Toxicity (c) | III | 0.7487 | 74.87% |
| Estrogen receptor binding | + | 0.7101 | 71.01% |
| Androgen receptor binding | + | 0.7015 | 70.15% |
| Thyroid receptor binding | + | 0.5829 | 58.29% |
| Glucocorticoid receptor binding | + | 0.8239 | 82.39% |
| Aromatase binding | + | 0.7465 | 74.65% |
| PPAR gamma | + | 0.6624 | 66.24% |
| Honey bee toxicity | - | 0.7164 | 71.64% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6155 | 61.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.08% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.53% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.77% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 94.14% | 94.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.03% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.81% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.24% | 98.95% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 90.17% | 94.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.39% | 93.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.39% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.06% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.89% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.36% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.60% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.05% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.33% | 99.17% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.60% | 94.97% |
| CHEMBL5028 | O14672 | ADAM10 | 81.23% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.99% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.29% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.05% | 95.89% |
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 | 146682744 |
| LOTUS | LTS0258910 |
| wikiData | Q105379275 |