(10S)-10-(hydroxymethyl)-14-methoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,15-triol
| Internal ID | ab385049-69d3-45b0-9cd0-5b6d053766cf |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | (10S)-10-(hydroxymethyl)-14-methoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,15-triol |
| SMILES (Canonical) | COC1=C(C=C2C(=C1)CC(COC3=C2C=CC(=C3)O)(CO)O)O |
| SMILES (Isomeric) | COC1=C(C=C2C(=C1)C[C@@](COC3=C2C=CC(=C3)O)(CO)O)O |
| InChI | InChI=1S/C17H18O6/c1-22-16-4-10-7-17(21,8-18)9-23-15-5-11(19)2-3-12(15)13(10)6-14(16)20/h2-6,18-21H,7-9H2,1H3/t17-/m0/s1 |
| InChI Key | MPBIWBGTEYMVRN-KRWDZBQOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H18O6 |
| Molecular Weight | 318.32 g/mol |
| Exact Mass | 318.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.43 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| F92847 |
![2D Structure of (10S)-10-(hydroxymethyl)-14-methoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,15-triol](https://plantaedb.com/storage/docs/compounds/2023/11/c538a160-84c8-11ee-aa1a-d72be92f2d2f.jpg "2D Structure of (10S)-10-(hydroxymethyl)-14-methoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,15-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9506 | 95.06% |
| Caco-2 | + | 0.6689 | 66.89% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5858 | 58.58% |
| OATP2B1 inhibitior | - | 0.7120 | 71.20% |
| OATP1B1 inhibitior | + | 0.9121 | 91.21% |
| OATP1B3 inhibitior | + | 0.9719 | 97.19% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6259 | 62.59% |
| P-glycoprotein inhibitior | - | 0.8532 | 85.32% |
| P-glycoprotein substrate | + | 0.6456 | 64.56% |
| CYP3A4 substrate | + | 0.6157 | 61.57% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | + | 0.4132 | 41.32% |
| CYP3A4 inhibition | - | 0.8711 | 87.11% |
| CYP2C9 inhibition | - | 0.8669 | 86.69% |
| CYP2C19 inhibition | - | 0.5290 | 52.90% |
| CYP2D6 inhibition | - | 0.9213 | 92.13% |
| CYP1A2 inhibition | + | 0.5749 | 57.49% |
| CYP2C8 inhibition | + | 0.5398 | 53.98% |
| CYP inhibitory promiscuity | - | 0.7994 | 79.94% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5208 | 52.08% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | + | 0.8459 | 84.59% |
| Skin irritation | - | 0.8044 | 80.44% |
| Skin corrosion | - | 0.9554 | 95.54% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6822 | 68.22% |
| Micronuclear | + | 0.5759 | 57.59% |
| Hepatotoxicity | - | 0.5717 | 57.17% |
| skin sensitisation | - | 0.7928 | 79.28% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5199 | 51.99% |
| Acute Oral Toxicity (c) | III | 0.6172 | 61.72% |
| Estrogen receptor binding | + | 0.9287 | 92.87% |
| Androgen receptor binding | + | 0.7483 | 74.83% |
| Thyroid receptor binding | + | 0.7510 | 75.10% |
| Glucocorticoid receptor binding | + | 0.8222 | 82.22% |
| Aromatase binding | + | 0.7737 | 77.37% |
| PPAR gamma | + | 0.7805 | 78.05% |
| Honey bee toxicity | - | 0.8493 | 84.93% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5051 | 50.51% |
| Fish aquatic toxicity | - | 0.4742 | 47.42% |
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 | 99.09% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.31% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.86% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.91% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.18% | 86.33% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 91.41% | 98.35% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.98% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.97% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.34% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.94% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.45% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.87% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.69% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.54% | 96.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.29% | 89.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.22% | 100.00% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 84.40% | 97.03% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.41% | 93.31% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 81.76% | 82.67% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.63% | 91.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 124355840 |
| LOTUS | LTS0230772 |
| wikiData | Q105169299 |