(8S,12S)-19-methoxy-10,10-dimethyl-9,11-dioxatetracyclo[15.3.1.12,6.08,12]docosa-1(20),2,4,6(22),17(21),18-hexaene-3,20-diol
| Internal ID | 43360638-a9f1-4f91-ba5f-37a0ffc60528 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | (8S,12S)-19-methoxy-10,10-dimethyl-9,11-dioxatetracyclo[15.3.1.12,6.08,12]docosa-1(20),2,4,6(22),17(21),18-hexaene-3,20-diol |
| SMILES (Canonical) | CC1(OC2CCCCC3=CC(=C(C(=C3)OC)O)C4=C(C=CC(=C4)CC2O1)O)C |
| SMILES (Isomeric) | CC1(O[C@H]2CCCCC3=CC(=C(C(=C3)OC)O)C4=C(C=CC(=C4)C[C@@H]2O1)O)C |
| InChI | InChI=1S/C23H28O5/c1-23(2)27-19-7-5-4-6-14-11-17(22(25)21(13-14)26-3)16-10-15(8-9-18(16)24)12-20(19)28-23/h8-11,13,19-20,24-25H,4-7,12H2,1-3H3/t19-,20-/m0/s1 |
| InChI Key | LZZQLUDEKSNUMO-PMACEKPBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28O5 |
| Molecular Weight | 384.50 g/mol |
| Exact Mass | 384.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 68.20 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.56 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (8S,12S)-19-methoxy-10,10-dimethyl-9,11-dioxatetracyclo[15.3.1.12,6.08,12]docosa-1(20),2,4,6(22),17(21),18-hexaene-3,20-diol](https://plantaedb.com/storage/docs/compounds/2023/11/d16cf210-84cf-11ee-9e2e-639e79f924f4.jpg "2D Structure of (8S,12S)-19-methoxy-10,10-dimethyl-9,11-dioxatetracyclo[15.3.1.12,6.08,12]docosa-1(20),2,4,6(22),17(21),18-hexaene-3,20-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9371 | 93.71% |
| Caco-2 | + | 0.7283 | 72.83% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8428 | 84.28% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.8914 | 89.14% |
| OATP1B3 inhibitior | + | 0.8932 | 89.32% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7767 | 77.67% |
| P-glycoprotein inhibitior | + | 0.6228 | 62.28% |
| P-glycoprotein substrate | - | 0.5456 | 54.56% |
| CYP3A4 substrate | + | 0.5951 | 59.51% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | + | 0.3759 | 37.59% |
| CYP3A4 inhibition | - | 0.5368 | 53.68% |
| CYP2C9 inhibition | - | 0.7564 | 75.64% |
| CYP2C19 inhibition | - | 0.5625 | 56.25% |
| CYP2D6 inhibition | - | 0.8253 | 82.53% |
| CYP1A2 inhibition | - | 0.5221 | 52.21% |
| CYP2C8 inhibition | + | 0.7758 | 77.58% |
| CYP inhibitory promiscuity | - | 0.5845 | 58.45% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.4171 | 41.71% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9117 | 91.17% |
| Skin irritation | - | 0.8207 | 82.07% |
| Skin corrosion | - | 0.9599 | 95.99% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4015 | 40.15% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5676 | 56.76% |
| skin sensitisation | - | 0.8743 | 87.43% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8052 | 80.52% |
| Acute Oral Toxicity (c) | III | 0.5440 | 54.40% |
| Estrogen receptor binding | + | 0.8435 | 84.35% |
| Androgen receptor binding | + | 0.8143 | 81.43% |
| Thyroid receptor binding | + | 0.7476 | 74.76% |
| Glucocorticoid receptor binding | + | 0.8469 | 84.69% |
| Aromatase binding | + | 0.7790 | 77.90% |
| PPAR gamma | + | 0.6481 | 64.81% |
| Honey bee toxicity | - | 0.8549 | 85.49% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5551 | 55.51% |
| Fish aquatic toxicity | + | 0.9755 | 97.55% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.62% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 97.27% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.57% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.95% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.16% | 92.62% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.77% | 92.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.45% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.20% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.53% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.30% | 97.09% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.71% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.32% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.68% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.38% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.64% | 98.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.32% | 91.49% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 82.08% | 88.48% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.07% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163052260 |
| LOTUS | LTS0162689 |
| wikiData | Q105160240 |