(13R)-1alpha-(Benzoyloxy)-2alpha,8-dihydroxy-3alpha,7alpha-diacetoxypimara-15-ene-11,14-dione
| Internal ID | 0c11e0f3-099c-4c8e-9250-66e8092babb5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(2S,3S,4R,4aS,4bR,7R,8aR,9R,10aS)-2,9-diacetyloxy-7-ethenyl-3,8a-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate |
| SMILES (Canonical) | CC(=O)OC1CC2C(C(C(C(C2(C3C1(C(=O)C(CC3=O)(C)C=C)O)C)OC(=O)C4=CC=CC=C4)O)OC(=O)C)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@@H]2[C@]([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)O)OC(=O)C3=CC=CC=C3)([C@@H]4[C@@]1(C(=O)[C@@](CC4=O)(C)C=C)O)C |
| InChI | InChI=1S/C31H38O10/c1-8-29(6)15-19(34)23-30(7)20(14-21(39-16(2)32)31(23,38)27(29)37)28(4,5)24(40-17(3)33)22(35)25(30)41-26(36)18-12-10-9-11-13-18/h8-13,20-25,35,38H,1,14-15H2,2-7H3/t20-,21+,22-,23+,24+,25-,29-,30-,31-/m0/s1 |
| InChI Key | XLRIHDFQQHCYGO-FYEHOKTBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H38O10 |
| Molecular Weight | 570.60 g/mol |
| Exact Mass | 570.24649740 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9844 | 98.44% |
| Caco-2 | - | 0.7561 | 75.61% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7196 | 71.96% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.8729 | 87.29% |
| OATP1B3 inhibitior | + | 0.8123 | 81.23% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8189 | 81.89% |
| P-glycoprotein inhibitior | + | 0.7854 | 78.54% |
| P-glycoprotein substrate | - | 0.6471 | 64.71% |
| CYP3A4 substrate | + | 0.6745 | 67.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8699 | 86.99% |
| CYP3A4 inhibition | + | 0.5260 | 52.60% |
| CYP2C9 inhibition | - | 0.8244 | 82.44% |
| CYP2C19 inhibition | - | 0.8391 | 83.91% |
| CYP2D6 inhibition | - | 0.9267 | 92.67% |
| CYP1A2 inhibition | - | 0.6953 | 69.53% |
| CYP2C8 inhibition | + | 0.6502 | 65.02% |
| CYP inhibitory promiscuity | - | 0.9041 | 90.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9743 | 97.43% |
| Carcinogenicity (trinary) | Non-required | 0.5696 | 56.96% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.8960 | 89.60% |
| Skin irritation | - | 0.6513 | 65.13% |
| Skin corrosion | - | 0.9250 | 92.50% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6703 | 67.03% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.6463 | 64.63% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4769 | 47.69% |
| Acute Oral Toxicity (c) | III | 0.6242 | 62.42% |
| Estrogen receptor binding | + | 0.7262 | 72.62% |
| Androgen receptor binding | + | 0.6780 | 67.80% |
| Thyroid receptor binding | + | 0.6111 | 61.11% |
| Glucocorticoid receptor binding | + | 0.7300 | 73.00% |
| Aromatase binding | + | 0.6395 | 63.95% |
| PPAR gamma | + | 0.6485 | 64.85% |
| Honey bee toxicity | - | 0.6260 | 62.60% |
| 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 | 98.77% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.07% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.56% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.07% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.08% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.44% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.33% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.84% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.46% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.34% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 85.55% | 97.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.51% | 94.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.59% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.32% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.08% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.17% | 94.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.03% | 93.03% |
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 | 101228590 |
| NPASS | NPC221482 |
| LOTUS | LTS0121164 |
| wikiData | Q105330294 |