14,16,20-Trihydroxy-2,5-dimethyl-8-propan-2-yl-18,22-dioxahexacyclo[17.2.1.02,10.05,9.013,21.016,20]docosa-8,13-dien-15-one
| Internal ID | bd9f00e0-84bd-4d14-8584-6a3cc3d9ed1b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 14,16,20-trihydroxy-2,5-dimethyl-8-propan-2-yl-18,22-dioxahexacyclo[17.2.1.02,10.05,9.013,21.016,20]docosa-8,13-dien-15-one |
| SMILES (Canonical) | CC(C)C1=C2C3CCC4=C(C(=O)C5(COC6C5(C4C(C3(CCC2(CC1)C)C)O6)O)O)O |
| SMILES (Isomeric) | CC(C)C1=C2C3CCC4=C(C(=O)C5(COC6C5(C4C(C3(CCC2(CC1)C)C)O6)O)O)O |
| InChI | InChI=1S/C25H34O6/c1-12(2)13-7-8-22(3)9-10-23(4)15(16(13)22)6-5-14-17-20(23)31-21-25(17,29)24(28,11-30-21)19(27)18(14)26/h12,15,17,20-21,26,28-29H,5-11H2,1-4H3 |
| InChI Key | YQAQVNZGKXQJMK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O6 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 3.18 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 14,16,20-Trihydroxy-2,5-dimethyl-8-propan-2-yl-18,22-dioxahexacyclo[17.2.1.02,10.05,9.013,21.016,20]docosa-8,13-dien-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/b0927d20-8675-11ee-9bef-1d6f872d3dfb.jpg "2D Structure of 14,16,20-Trihydroxy-2,5-dimethyl-8-propan-2-yl-18,22-dioxahexacyclo[17.2.1.02,10.05,9.013,21.016,20]docosa-8,13-dien-15-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9659 | 96.59% |
| Caco-2 | + | 0.4896 | 48.96% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8075 | 80.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8408 | 84.08% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7159 | 71.59% |
| P-glycoprotein inhibitior | - | 0.6625 | 66.25% |
| P-glycoprotein substrate | - | 0.5400 | 54.00% |
| CYP3A4 substrate | + | 0.6719 | 67.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8892 | 88.92% |
| CYP3A4 inhibition | - | 0.9027 | 90.27% |
| CYP2C9 inhibition | - | 0.7697 | 76.97% |
| CYP2C19 inhibition | - | 0.8869 | 88.69% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.8722 | 87.22% |
| CYP2C8 inhibition | - | 0.6126 | 61.26% |
| CYP inhibitory promiscuity | - | 0.9481 | 94.81% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4388 | 43.88% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.8936 | 89.36% |
| Skin irritation | + | 0.5444 | 54.44% |
| Skin corrosion | - | 0.9320 | 93.20% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5482 | 54.82% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8626 | 86.26% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5673 | 56.73% |
| Acute Oral Toxicity (c) | III | 0.6374 | 63.74% |
| Estrogen receptor binding | + | 0.7035 | 70.35% |
| Androgen receptor binding | + | 0.7386 | 73.86% |
| Thyroid receptor binding | + | 0.6242 | 62.42% |
| Glucocorticoid receptor binding | + | 0.7837 | 78.37% |
| Aromatase binding | + | 0.6768 | 67.68% |
| PPAR gamma | + | 0.5796 | 57.96% |
| Honey bee toxicity | - | 0.7856 | 78.56% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9880 | 98.80% |
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 | 97.42% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.80% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.77% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.96% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.70% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.76% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.43% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.60% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.56% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.22% | 93.04% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.66% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.45% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.11% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.81% | 93.40% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.63% | 94.75% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.81% | 95.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.89% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.81% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 132076415 |
| LOTUS | LTS0161813 |
| wikiData | Q104201961 |