Divirensol E
| Internal ID | 2f993abc-0dc1-4dbb-87c9-67069e5eee46 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (5aS,6R,9S,9aS)-9-[[(4aS,5R,8S,8aR)-8-(hydroxymethyl)-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-2H-chromene-3-carbonyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid |
| SMILES (Canonical) | CC(C)C1CCC(C2C1C=C(CO2)C(=O)OCC3(CCC(C4C3C(=O)OCC(=C4)C(=O)O)C(C)C)O)CO |
| SMILES (Isomeric) | CC(C)[C@H]1CC[C@H]([C@H]2[C@@H]1C=C(CO2)C(=O)OC[C@@]3(CC[C@@H]([C@@H]4[C@@H]3C(=O)OCC(=C4)C(=O)O)C(C)C)O)CO |
| InChI | InChI=1S/C29H42O9/c1-15(2)20-6-5-17(11-30)25-23(20)10-19(13-36-25)27(33)38-14-29(35)8-7-21(16(3)4)22-9-18(26(31)32)12-37-28(34)24(22)29/h9-10,15-17,20-25,30,35H,5-8,11-14H2,1-4H3,(H,31,32)/t17-,20+,21+,22+,23+,24+,25-,29+/m0/s1 |
| InChI Key | LQIQDERLRLWXOU-IXRVPYFFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H42O9 |
| Molecular Weight | 534.60 g/mol |
| Exact Mass | 534.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| CHEMBL4460763 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8982 | 89.82% |
| Caco-2 | - | 0.7948 | 79.48% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8178 | 81.78% |
| OATP2B1 inhibitior | - | 0.7175 | 71.75% |
| OATP1B1 inhibitior | + | 0.8746 | 87.46% |
| OATP1B3 inhibitior | + | 0.8509 | 85.09% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6276 | 62.76% |
| BSEP inhibitior | + | 0.7866 | 78.66% |
| P-glycoprotein inhibitior | + | 0.6707 | 67.07% |
| P-glycoprotein substrate | - | 0.5205 | 52.05% |
| CYP3A4 substrate | + | 0.6475 | 64.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9112 | 91.12% |
| CYP3A4 inhibition | - | 0.9112 | 91.12% |
| CYP2C9 inhibition | - | 0.8145 | 81.45% |
| CYP2C19 inhibition | - | 0.8608 | 86.08% |
| CYP2D6 inhibition | - | 0.9238 | 92.38% |
| CYP1A2 inhibition | - | 0.8484 | 84.84% |
| CYP2C8 inhibition | - | 0.6431 | 64.31% |
| CYP inhibitory promiscuity | - | 0.9567 | 95.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6449 | 64.49% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9263 | 92.63% |
| Skin irritation | - | 0.6949 | 69.49% |
| Skin corrosion | - | 0.9510 | 95.10% |
| Ames mutagenesis | - | 0.5370 | 53.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6153 | 61.53% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6859 | 68.59% |
| skin sensitisation | - | 0.8421 | 84.21% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7475 | 74.75% |
| Acute Oral Toxicity (c) | III | 0.5769 | 57.69% |
| Estrogen receptor binding | + | 0.7730 | 77.30% |
| Androgen receptor binding | + | 0.7495 | 74.95% |
| Thyroid receptor binding | - | 0.5739 | 57.39% |
| Glucocorticoid receptor binding | + | 0.7047 | 70.47% |
| Aromatase binding | + | 0.5489 | 54.89% |
| PPAR gamma | + | 0.6300 | 63.00% |
| Honey bee toxicity | - | 0.8399 | 83.99% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7250 | 72.50% |
| Fish aquatic toxicity | + | 0.8840 | 88.40% |
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 |
|---|---|---|---|---|
| CHEMBL4072 | P07858 | Cathepsin B | 96.70% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.38% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.54% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.78% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.91% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.90% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.48% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 85.70% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.19% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.91% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.14% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.56% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.30% | 100.00% |
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 | 145720753 |
| LOTUS | LTS0223209 |
| wikiData | Q105155563 |