10,13-Dimethyl-7-propan-2-yl-15,17,20,22-tetraoxaheptacyclo[12.10.0.02,21.05,13.06,10.016,24.019,23]tetracosa-2,6-diene-4,9,23,24-tetrol
| Internal ID | 468d0ee1-8d64-4f0c-a178-7fc8ff19b892 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 10,13-dimethyl-7-propan-2-yl-15,17,20,22-tetraoxaheptacyclo[12.10.0.02,21.05,13.06,10.016,24.019,23]tetracosa-2,6-diene-4,9,23,24-tetrol |
| SMILES (Canonical) | CC(C)C1=C2C3C(C=C4C5C(C3(CCC2(C(C1)O)C)C)OC6C5(C7(C(CO6)OC4O7)O)O)O |
| SMILES (Isomeric) | CC(C)C1=C2C3C(C=C4C5C(C3(CCC2(C(C1)O)C)C)OC6C5(C7(C(CO6)OC4O7)O)O)O |
| InChI | InChI=1S/C25H34O8/c1-10(2)11-8-14(27)22(3)5-6-23(4)18(16(11)22)13(26)7-12-17-19(23)32-21-24(17,28)25(29)15(9-30-21)31-20(12)33-25/h7,10,13-15,17-21,26-29H,5-6,8-9H2,1-4H3 |
| InChI Key | VCQGQJRLOZEOMM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O8 |
| Molecular Weight | 462.50 g/mol |
| Exact Mass | 462.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | 0.97 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 10,13-Dimethyl-7-propan-2-yl-15,17,20,22-tetraoxaheptacyclo[12.10.0.02,21.05,13.06,10.016,24.019,23]tetracosa-2,6-diene-4,9,23,24-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/92ec3dc0-85d6-11ee-91e3-45c3ce69aa1c.jpg "2D Structure of 10,13-Dimethyl-7-propan-2-yl-15,17,20,22-tetraoxaheptacyclo[12.10.0.02,21.05,13.06,10.016,24.019,23]tetracosa-2,6-diene-4,9,23,24-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9555 | 95.55% |
| Caco-2 | - | 0.7530 | 75.30% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7892 | 78.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8583 | 85.83% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.5585 | 55.85% |
| P-glycoprotein inhibitior | - | 0.6605 | 66.05% |
| P-glycoprotein substrate | + | 0.5969 | 59.69% |
| CYP3A4 substrate | + | 0.6801 | 68.01% |
| CYP2C9 substrate | - | 0.7878 | 78.78% |
| CYP2D6 substrate | - | 0.8235 | 82.35% |
| CYP3A4 inhibition | - | 0.9175 | 91.75% |
| CYP2C9 inhibition | - | 0.8264 | 82.64% |
| CYP2C19 inhibition | - | 0.8905 | 89.05% |
| CYP2D6 inhibition | - | 0.9321 | 93.21% |
| CYP1A2 inhibition | - | 0.8206 | 82.06% |
| CYP2C8 inhibition | + | 0.5646 | 56.46% |
| CYP inhibitory promiscuity | - | 0.9564 | 95.64% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4556 | 45.56% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9436 | 94.36% |
| Skin irritation | + | 0.5116 | 51.16% |
| Skin corrosion | - | 0.9351 | 93.51% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4433 | 44.33% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6896 | 68.96% |
| skin sensitisation | - | 0.8537 | 85.37% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6802 | 68.02% |
| Acute Oral Toxicity (c) | III | 0.5401 | 54.01% |
| Estrogen receptor binding | + | 0.6251 | 62.51% |
| Androgen receptor binding | + | 0.7077 | 70.77% |
| Thyroid receptor binding | + | 0.6074 | 60.74% |
| Glucocorticoid receptor binding | + | 0.6699 | 66.99% |
| Aromatase binding | + | 0.6645 | 66.45% |
| PPAR gamma | + | 0.5856 | 58.56% |
| Honey bee toxicity | - | 0.6598 | 65.98% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9757 | 97.57% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.62% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.26% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.08% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.20% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.83% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.20% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.05% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.63% | 93.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 87.19% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.41% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.32% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.24% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.53% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.51% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162815487 |
| LOTUS | LTS0158110 |
| wikiData | Q104199230 |