Divirensol D
| Internal ID | b083de04-23fc-4f77-b78d-bff809aad8a7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (5aS,6R,9S,9aS)-9-hydroxy-9-[[2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid |
| SMILES (Canonical) | CC(C)C1CCC(=CC1C=C(CO)C(=O)OCC2(CCC(C3C2C(=O)OCC(=C3)C(=O)O)C(C)C)O)CO |
| SMILES (Isomeric) | CC(C)[C@H]1CCC(=C[C@@H]1C=C(CO)C(=O)OC[C@@]2(CC[C@@H]([C@@H]3[C@@H]2C(=O)OCC(=C3)C(=O)O)C(C)C)O)CO |
| InChI | InChI=1S/C29H42O9/c1-16(2)22-6-5-18(12-30)9-19(22)10-20(13-31)27(34)38-15-29(36)8-7-23(17(3)4)24-11-21(26(32)33)14-37-28(35)25(24)29/h9-11,16-17,19,22-25,30-31,36H,5-8,12-15H2,1-4H3,(H,32,33)/t19-,22-,23-,24-,25-,29-/m1/s1 |
| InChI Key | RCOCBDNPQGVEDL-JSWYNFOLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O9 |
| Molecular Weight | 534.60 g/mol |
| Exact Mass | 534.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.65 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| (5aS,6R,9S,9aS)-9-hydroxy-9-[[2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid |
| (5aS,6R,9S,9aS)-9-hydroxy-9-((2-(hydroxymethyl)-3-((1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl)prop-2-enoyl)oxymethyl)-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid |
| RefChem:135274 |
| CHEBI:222809 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9452 | 94.52% |
| Caco-2 | - | 0.8177 | 81.77% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8318 | 83.18% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8741 | 87.41% |
| OATP1B3 inhibitior | + | 0.8744 | 87.44% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6026 | 60.26% |
| BSEP inhibitior | + | 0.8342 | 83.42% |
| P-glycoprotein inhibitior | + | 0.6578 | 65.78% |
| P-glycoprotein substrate | - | 0.5509 | 55.09% |
| CYP3A4 substrate | + | 0.6797 | 67.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9142 | 91.42% |
| CYP3A4 inhibition | - | 0.7752 | 77.52% |
| CYP2C9 inhibition | - | 0.7190 | 71.90% |
| CYP2C19 inhibition | - | 0.8154 | 81.54% |
| CYP2D6 inhibition | - | 0.9328 | 93.28% |
| CYP1A2 inhibition | - | 0.8058 | 80.58% |
| CYP2C8 inhibition | - | 0.5753 | 57.53% |
| CYP inhibitory promiscuity | - | 0.9323 | 93.23% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6604 | 66.04% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9212 | 92.12% |
| Skin irritation | - | 0.6316 | 63.16% |
| Skin corrosion | - | 0.9547 | 95.47% |
| Ames mutagenesis | - | 0.5870 | 58.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6086 | 60.86% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6556 | 65.56% |
| skin sensitisation | - | 0.8493 | 84.93% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7910 | 79.10% |
| Acute Oral Toxicity (c) | III | 0.5664 | 56.64% |
| Estrogen receptor binding | + | 0.7754 | 77.54% |
| Androgen receptor binding | + | 0.7257 | 72.57% |
| Thyroid receptor binding | - | 0.5498 | 54.98% |
| Glucocorticoid receptor binding | + | 0.7095 | 70.95% |
| Aromatase binding | + | 0.5728 | 57.28% |
| PPAR gamma | + | 0.6282 | 62.82% |
| Honey bee toxicity | - | 0.7805 | 78.05% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9637 | 96.37% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.46% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.76% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.78% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.36% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.23% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.94% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.58% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.73% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.79% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.82% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.79% | 99.23% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.13% | 93.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.42% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.76% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.87% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.52% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.31% | 91.19% |
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 | 145720752 |
| LOTUS | LTS0134210 |
| wikiData | Q105233840 |