(13R)-1alpha-(Benzoyloxy)-2alpha-acetoxy-3alpha,7alpha,8-trihydroxypimara-15-ene-11,14-dione
| Internal ID | a33178fb-901b-407f-bab2-547e381c204e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(2S,3S,4R,4aS,4bR,7R,8aR,9R,10aS)-3-acetyloxy-7-ethenyl-2,8a,9-trihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate |
| SMILES (Canonical) | CC(=O)OC1C(C(C2CC(C3(C(C2(C1OC(=O)C4=CC=CC=C4)C)C(=O)CC(C3=O)(C)C=C)O)O)(C)C)O |
| SMILES (Isomeric) | CC(=O)O[C@@H]1[C@@H]([C@]2([C@@H](C[C@H]([C@@]3([C@@H]2C(=O)C[C@](C3=O)(C)C=C)O)O)C([C@@H]1O)(C)C)C)OC(=O)C4=CC=CC=C4 |
| InChI | InChI=1S/C29H36O9/c1-7-27(5)14-17(31)21-28(6)18(13-19(32)29(21,36)25(27)35)26(3,4)22(33)20(37-15(2)30)23(28)38-24(34)16-11-9-8-10-12-16/h7-12,18-23,32-33,36H,1,13-14H2,2-6H3/t18-,19+,20-,21+,22+,23-,27-,28-,29-/m0/s1 |
| InChI Key | JUOHHHMQFLSSHX-SKLQCFIISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H36O9 |
| Molecular Weight | 528.60 g/mol |
| Exact Mass | 528.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.01 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9808 | 98.08% |
| Caco-2 | - | 0.7809 | 78.09% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6899 | 68.99% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.8469 | 84.69% |
| OATP1B3 inhibitior | + | 0.8578 | 85.78% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9099 | 90.99% |
| P-glycoprotein inhibitior | + | 0.6758 | 67.58% |
| P-glycoprotein substrate | - | 0.6782 | 67.82% |
| CYP3A4 substrate | + | 0.6641 | 66.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8702 | 87.02% |
| CYP3A4 inhibition | + | 0.5986 | 59.86% |
| CYP2C9 inhibition | - | 0.8744 | 87.44% |
| CYP2C19 inhibition | - | 0.8367 | 83.67% |
| CYP2D6 inhibition | - | 0.9330 | 93.30% |
| CYP1A2 inhibition | - | 0.7153 | 71.53% |
| CYP2C8 inhibition | + | 0.6120 | 61.20% |
| CYP inhibitory promiscuity | - | 0.9605 | 96.05% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.5910 | 59.10% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9181 | 91.81% |
| Skin irritation | - | 0.6323 | 63.23% |
| Skin corrosion | - | 0.9113 | 91.13% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7178 | 71.78% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5572 | 55.72% |
| skin sensitisation | - | 0.6694 | 66.94% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5073 | 50.73% |
| Acute Oral Toxicity (c) | III | 0.6083 | 60.83% |
| Estrogen receptor binding | + | 0.6719 | 67.19% |
| Androgen receptor binding | + | 0.6847 | 68.47% |
| Thyroid receptor binding | + | 0.5756 | 57.56% |
| Glucocorticoid receptor binding | + | 0.6706 | 67.06% |
| Aromatase binding | + | 0.6458 | 64.58% |
| PPAR gamma | + | 0.5440 | 54.40% |
| Honey bee toxicity | - | 0.6349 | 63.49% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.14% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.57% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.84% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.55% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.44% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.64% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.74% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.26% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.47% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.45% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.84% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.06% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.18% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.90% | 93.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.64% | 94.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.59% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.55% | 96.95% |
| CHEMBL5028 | O14672 | ADAM10 | 80.54% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.30% | 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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| PubChem | 101228589 |
| NPASS | NPC163699 |
| LOTUS | LTS0198095 |
| wikiData | Q105135338 |