2,5,7,15-Tetrahydroxy-11-methyl-10,19-dioxatricyclo[14.2.1.03,8]nonadeca-3(8),4,6,13-tetraen-9-one
| Internal ID | 77c9cfe0-c37d-48c9-8aa2-7e783427b427 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 2,5,7,15-tetrahydroxy-11-methyl-10,19-dioxatricyclo[14.2.1.03,8]nonadeca-3(8),4,6,13-tetraen-9-one |
| SMILES (Canonical) | CC1CC=CC(C2CCC(O2)C(C3=C(C(=CC(=C3)O)O)C(=O)O1)O)O |
| SMILES (Isomeric) | CC1CC=CC(C2CCC(O2)C(C3=C(C(=CC(=C3)O)O)C(=O)O1)O)O |
| InChI | InChI=1S/C18H22O7/c1-9-3-2-4-12(20)14-5-6-15(25-14)17(22)11-7-10(19)8-13(21)16(11)18(23)24-9/h2,4,7-9,12,14-15,17,19-22H,3,5-6H2,1H3 |
| InChI Key | JLVHEOAMDOYOTF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H22O7 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.54 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 2,5,7,15-Tetrahydroxy-11-methyl-10,19-dioxatricyclo[14.2.1.03,8]nonadeca-3(8),4,6,13-tetraen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/25715-tetrahydroxy-11-methyl-1019-dioxatricyclo1421038nonadeca-384613-tetraen-9-one.jpg "2D Structure of 2,5,7,15-Tetrahydroxy-11-methyl-10,19-dioxatricyclo[14.2.1.03,8]nonadeca-3(8),4,6,13-tetraen-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9562 | 95.62% |
| Caco-2 | - | 0.7884 | 78.84% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7265 | 72.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8614 | 86.14% |
| OATP1B3 inhibitior | + | 0.9264 | 92.64% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8321 | 83.21% |
| BSEP inhibitior | - | 0.8915 | 89.15% |
| P-glycoprotein inhibitior | - | 0.8144 | 81.44% |
| P-glycoprotein substrate | - | 0.8547 | 85.47% |
| CYP3A4 substrate | + | 0.6189 | 61.89% |
| CYP2C9 substrate | - | 0.5874 | 58.74% |
| CYP2D6 substrate | - | 0.8406 | 84.06% |
| CYP3A4 inhibition | - | 0.7233 | 72.33% |
| CYP2C9 inhibition | - | 0.6813 | 68.13% |
| CYP2C19 inhibition | - | 0.6253 | 62.53% |
| CYP2D6 inhibition | - | 0.8370 | 83.70% |
| CYP1A2 inhibition | + | 0.6392 | 63.92% |
| CYP2C8 inhibition | - | 0.6171 | 61.71% |
| CYP inhibitory promiscuity | - | 0.7092 | 70.92% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.3915 | 39.15% |
| Eye corrosion | - | 0.9687 | 96.87% |
| Eye irritation | - | 0.9406 | 94.06% |
| Skin irritation | - | 0.6386 | 63.86% |
| Skin corrosion | - | 0.8909 | 89.09% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6128 | 61.28% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.6448 | 64.48% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5758 | 57.58% |
| Acute Oral Toxicity (c) | III | 0.3211 | 32.11% |
| Estrogen receptor binding | + | 0.8039 | 80.39% |
| Androgen receptor binding | + | 0.6599 | 65.99% |
| Thyroid receptor binding | - | 0.6999 | 69.99% |
| Glucocorticoid receptor binding | + | 0.7418 | 74.18% |
| Aromatase binding | + | 0.5755 | 57.55% |
| PPAR gamma | + | 0.5833 | 58.33% |
| Honey bee toxicity | - | 0.8605 | 86.05% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8644 | 86.44% |
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 | 99.19% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.38% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.83% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.82% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.42% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.94% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.81% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.07% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.90% | 99.23% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 87.67% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.90% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.20% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.03% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.43% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.49% | 91.07% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.26% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 78148073 |
| LOTUS | LTS0154868 |
| wikiData | Q104169663 |