10,15,20-Trihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-triene-8,19-dione
| Internal ID | fb1f38b9-b370-455a-98d7-c07093eeb53e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 10,15,20-trihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-triene-8,19-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H32O7/c1-11-6-13-12-7-18-24(4)10-15(27)21(29)23(2,3)17(24)9-19(28)25(18,5)32-16(12)8-14(26)20(13)22(30)31-11/h8,11,15,17-19,26-28H,6-7,9-10H2,1-5H3 |
| InChI Key | VCNAFGMPMGHLGZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O7 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.55 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 10,15,20-Trihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-triene-8,19-dione](https://plantaedb.com/storage/docs/compounds/2023/11/35787b40-862a-11ee-b311-1b3d45c01582.jpg "2D Structure of 10,15,20-Trihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-triene-8,19-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9550 | 95.50% |
| Caco-2 | - | 0.5693 | 56.93% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7239 | 72.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8443 | 84.43% |
| OATP1B3 inhibitior | + | 0.8906 | 89.06% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8396 | 83.96% |
| P-glycoprotein inhibitior | - | 0.5592 | 55.92% |
| P-glycoprotein substrate | - | 0.5961 | 59.61% |
| CYP3A4 substrate | + | 0.6512 | 65.12% |
| CYP2C9 substrate | + | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8378 | 83.78% |
| CYP3A4 inhibition | - | 0.8249 | 82.49% |
| CYP2C9 inhibition | - | 0.9072 | 90.72% |
| CYP2C19 inhibition | - | 0.9234 | 92.34% |
| CYP2D6 inhibition | - | 0.9361 | 93.61% |
| CYP1A2 inhibition | - | 0.5900 | 59.00% |
| CYP2C8 inhibition | + | 0.4759 | 47.59% |
| CYP inhibitory promiscuity | - | 0.9776 | 97.76% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6129 | 61.29% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9001 | 90.01% |
| Skin irritation | - | 0.6626 | 66.26% |
| Skin corrosion | - | 0.9184 | 91.84% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6501 | 65.01% |
| Micronuclear | - | 0.6441 | 64.41% |
| Hepatotoxicity | - | 0.5422 | 54.22% |
| skin sensitisation | - | 0.8531 | 85.31% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4592 | 45.92% |
| Acute Oral Toxicity (c) | III | 0.4408 | 44.08% |
| Estrogen receptor binding | + | 0.6669 | 66.69% |
| Androgen receptor binding | + | 0.7120 | 71.20% |
| Thyroid receptor binding | + | 0.5864 | 58.64% |
| Glucocorticoid receptor binding | + | 0.7999 | 79.99% |
| Aromatase binding | + | 0.7221 | 72.21% |
| PPAR gamma | + | 0.5893 | 58.93% |
| Honey bee toxicity | - | 0.7697 | 76.97% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 | 99.47% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.68% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.06% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.53% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.50% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.50% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.15% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.16% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.82% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.10% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.33% | 85.14% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.34% | 85.11% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.37% | 97.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.99% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75218948 |
| LOTUS | LTS0103709 |
| wikiData | Q104199225 |