12-Methoxy-6,7-secoabieta-8,11,13-triene-6,7-dial
| Internal ID | c7769a8f-a8f5-4683-a27f-c4aa7ab9479b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 2-[(1S,2S)-2-formyl-1,3,3-trimethylcyclohexyl]-4-methoxy-5-propan-2-ylbenzaldehyde |
| SMILES (Canonical) | CC(C)C1=C(C=C(C(=C1)C=O)C2(CCCC(C2C=O)(C)C)C)OC |
| SMILES (Isomeric) | CC(C)C1=C(C=C(C(=C1)C=O)[C@]2(CCCC([C@@H]2C=O)(C)C)C)OC |
| InChI | InChI=1S/C21H30O3/c1-14(2)16-10-15(12-22)17(11-18(16)24-6)21(5)9-7-8-20(3,4)19(21)13-23/h10-14,19H,7-9H2,1-6H3/t19-,21+/m0/s1 |
| InChI Key | SSXHPHMXIMAVBZ-PZJWPPBQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O3 |
| Molecular Weight | 330.50 g/mol |
| Exact Mass | 330.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.91 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8206 | 82.06% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.9441 | 94.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8083 | 80.83% |
| OATP1B3 inhibitior | + | 0.9598 | 95.98% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6738 | 67.38% |
| P-glycoprotein inhibitior | - | 0.6358 | 63.58% |
| P-glycoprotein substrate | - | 0.7134 | 71.34% |
| CYP3A4 substrate | + | 0.5914 | 59.14% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.7534 | 75.34% |
| CYP3A4 inhibition | - | 0.7878 | 78.78% |
| CYP2C9 inhibition | + | 0.6044 | 60.44% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.9416 | 94.16% |
| CYP1A2 inhibition | + | 0.5075 | 50.75% |
| CYP2C8 inhibition | - | 0.6126 | 61.26% |
| CYP inhibitory promiscuity | - | 0.7695 | 76.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7354 | 73.54% |
| Carcinogenicity (trinary) | Non-required | 0.5244 | 52.44% |
| Eye corrosion | - | 0.9701 | 97.01% |
| Eye irritation | - | 0.9399 | 93.99% |
| Skin irritation | - | 0.7473 | 74.73% |
| Skin corrosion | - | 0.9729 | 97.29% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7717 | 77.17% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5286 | 52.86% |
| skin sensitisation | - | 0.8802 | 88.02% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7895 | 78.95% |
| Acute Oral Toxicity (c) | III | 0.6972 | 69.72% |
| Estrogen receptor binding | + | 0.7972 | 79.72% |
| Androgen receptor binding | - | 0.7044 | 70.44% |
| Thyroid receptor binding | + | 0.7853 | 78.53% |
| Glucocorticoid receptor binding | + | 0.6098 | 60.98% |
| Aromatase binding | + | 0.6863 | 68.63% |
| PPAR gamma | + | 0.8534 | 85.34% |
| Honey bee toxicity | - | 0.7592 | 75.92% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5204 | 52.04% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.13% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.01% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.88% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.79% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.43% | 97.25% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 89.69% | 98.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.61% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.79% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.14% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.62% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.15% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.89% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.06% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.88% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.57% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.53% | 90.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.95% | 89.50% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.80% | 92.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.22% | 91.07% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.04% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101664165 |
| NPASS | NPC260783 |
| LOTUS | LTS0021272 |
| wikiData | Q105260013 |