17-Methoxy-4,11,14-trimethyl-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-7,10,16-trione
| Internal ID | 869bfe5c-e5f3-456c-8773-3f7edcde258d |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 17-methoxy-4,11,14-trimethyl-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-7,10,16-trione |
| SMILES (Canonical) | CC1CCC2(C(CC=C(C3C(C1=O)CC(=O)O3)C)C(=C(C(=O)O2)OC)C(C)C)C |
| SMILES (Isomeric) | CC1CCC2(C(CC=C(C3C(C1=O)CC(=O)O3)C)C(=C(C(=O)O2)OC)C(C)C)C |
| InChI | InChI=1S/C23H32O6/c1-12(2)18-16-8-7-14(4)20-15(11-17(24)28-20)19(25)13(3)9-10-23(16,5)29-22(26)21(18)27-6/h7,12-13,15-16,20H,8-11H2,1-6H3 |
| InChI Key | LDNGIXCVOPOZFN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O6 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.74 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 17-Methoxy-4,11,14-trimethyl-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-7,10,16-trione](https://plantaedb.com/storage/docs/compounds/2023/11/f6ecec50-85ad-11ee-91bb-55773e14d8ba.jpg "2D Structure of 17-Methoxy-4,11,14-trimethyl-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-7,10,16-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9805 | 98.05% |
| Caco-2 | + | 0.6452 | 64.52% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7921 | 79.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8598 | 85.98% |
| OATP1B3 inhibitior | + | 0.9189 | 91.89% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7781 | 77.81% |
| P-glycoprotein inhibitior | + | 0.6342 | 63.42% |
| P-glycoprotein substrate | - | 0.6921 | 69.21% |
| CYP3A4 substrate | + | 0.6542 | 65.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8966 | 89.66% |
| CYP3A4 inhibition | - | 0.7169 | 71.69% |
| CYP2C9 inhibition | - | 0.9063 | 90.63% |
| CYP2C19 inhibition | - | 0.8695 | 86.95% |
| CYP2D6 inhibition | - | 0.9369 | 93.69% |
| CYP1A2 inhibition | - | 0.7028 | 70.28% |
| CYP2C8 inhibition | - | 0.6470 | 64.70% |
| CYP inhibitory promiscuity | - | 0.9245 | 92.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5530 | 55.30% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.8649 | 86.49% |
| Skin irritation | - | 0.5965 | 59.65% |
| Skin corrosion | - | 0.8690 | 86.90% |
| Ames mutagenesis | - | 0.7654 | 76.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7172 | 71.72% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5517 | 55.17% |
| skin sensitisation | - | 0.7919 | 79.19% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5189 | 51.89% |
| Acute Oral Toxicity (c) | III | 0.3725 | 37.25% |
| Estrogen receptor binding | + | 0.8589 | 85.89% |
| Androgen receptor binding | + | 0.5580 | 55.80% |
| Thyroid receptor binding | + | 0.6332 | 63.32% |
| Glucocorticoid receptor binding | + | 0.8021 | 80.21% |
| Aromatase binding | - | 0.4926 | 49.26% |
| PPAR gamma | + | 0.5926 | 59.26% |
| Honey bee toxicity | - | 0.6921 | 69.21% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9711 | 97.11% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.73% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.58% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.39% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.86% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.74% | 97.14% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.21% | 93.31% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.92% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.51% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.00% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.52% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.69% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.61% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.04% | 93.56% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.21% | 99.18% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.78% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.58% | 96.47% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.86% | 96.77% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.72% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.19% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.40% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.39% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.32% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162862472 |
| LOTUS | LTS0104710 |
| wikiData | Q104170847 |