acetyljaspiferal B methyl ester
| Internal ID | f7c2a301-d8c5-45d0-87e9-5b7821086749 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (3E,3aS,5aR,6R,7R,9aR,9bS)-7-acetyloxy-3a,6,9a-trimethyl-3-[(3E,5E,7E)-6-methyl-9-oxonona-3,5,7-trien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate |
| SMILES (Canonical) | CC(=CC=CC(=C1C(=O)CC2C1(CCC3C2(CCC(C3(C)C(=O)OC)OC(=O)C)C)C)C)C=CC=O |
| SMILES (Isomeric) | C/C(=C\C=C\C(=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)OC)OC(=O)C)C)C)\C)/C=C/C=O |
| InChI | InChI=1S/C30H40O6/c1-19(11-9-17-31)10-8-12-20(2)26-22(33)18-24-28(4)16-14-25(36-21(3)32)30(6,27(34)35-7)23(28)13-15-29(24,26)5/h8-12,17,23-25H,13-16,18H2,1-7H3/b11-9+,12-8+,19-10+,26-20-/t23-,24+,25-,28+,29+,30-/m1/s1 |
| InChI Key | XCWQDUIKQDWONL-RPZUDJBVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H40O6 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 86.70 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.48 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| methyl (3E,3aS,5aR,6R,7R,9aR,9bS)-7-acetyloxy-3a,6,9a-trimethyl-3-((3E,5E,7E)-6-methyl-9-oxonona-3,5,7-trien-2-ylidene)-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta(a)naphthalene-6-carboxylate |
| methyl (3E,3aS,5aR,6R,7R,9aR,9bS)-7-acetyloxy-3a,6,9a-trimethyl-3-[(3E,5E,7E)-6-methyl-9-oxonona-3,5,7-trien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate |
| RefChem:109165 |
| CHEMBL392561 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | - | 0.6703 | 67.03% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7530 | 75.30% |
| OATP2B1 inhibitior | - | 0.7174 | 71.74% |
| OATP1B1 inhibitior | + | 0.8043 | 80.43% |
| OATP1B3 inhibitior | + | 0.9588 | 95.88% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9946 | 99.46% |
| P-glycoprotein inhibitior | + | 0.9083 | 90.83% |
| P-glycoprotein substrate | - | 0.5997 | 59.97% |
| CYP3A4 substrate | + | 0.7201 | 72.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9068 | 90.68% |
| CYP3A4 inhibition | - | 0.8003 | 80.03% |
| CYP2C9 inhibition | - | 0.8671 | 86.71% |
| CYP2C19 inhibition | - | 0.9023 | 90.23% |
| CYP2D6 inhibition | - | 0.9745 | 97.45% |
| CYP1A2 inhibition | - | 0.7728 | 77.28% |
| CYP2C8 inhibition | + | 0.4597 | 45.97% |
| CYP inhibitory promiscuity | - | 0.9074 | 90.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9520 | 95.20% |
| Carcinogenicity (trinary) | Non-required | 0.5759 | 57.59% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9283 | 92.83% |
| Skin irritation | + | 0.5251 | 52.51% |
| Skin corrosion | - | 0.9615 | 96.15% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9444 | 94.44% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.6529 | 65.29% |
| skin sensitisation | - | 0.7936 | 79.36% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4895 | 48.95% |
| Acute Oral Toxicity (c) | III | 0.4210 | 42.10% |
| Estrogen receptor binding | + | 0.8812 | 88.12% |
| Androgen receptor binding | + | 0.5785 | 57.85% |
| Thyroid receptor binding | + | 0.7088 | 70.88% |
| Glucocorticoid receptor binding | + | 0.8506 | 85.06% |
| Aromatase binding | + | 0.7098 | 70.98% |
| PPAR gamma | + | 0.7820 | 78.20% |
| Honey bee toxicity | - | 0.7445 | 74.45% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 | 96.25% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.13% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.94% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.64% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.51% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.45% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.79% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.78% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 85.39% | 97.50% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.08% | 93.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.56% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.95% | 97.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.67% | 83.82% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.50% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.92% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.89% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.88% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.83% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.12% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.01% | 91.03% |
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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| There are no matching plants. |
| PubChem | 44434370 |
| LOTUS | LTS0214286 |
| wikiData | Q105325487 |