2,7-Dihydroxy-8,11,15-trimethyl-5-propan-2-yl-18-oxapentacyclo[12.5.1.02,10.04,8.017,20]icos-1(20)-en-19-one
| Internal ID | df7ff642-f1c1-42fa-9244-56a5c6780d73 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 2,7-dihydroxy-8,11,15-trimethyl-5-propan-2-yl-18-oxapentacyclo[12.5.1.02,10.04,8.017,20]icos-1(20)-en-19-one |
| SMILES (Canonical) | CC1CCC2C(CC3C2=C(C(=O)O3)C4(C1CC5(C(CC(C5C4)C(C)C)O)C)O)C |
| SMILES (Isomeric) | CC1CCC2C(CC3C2=C(C(=O)O3)C4(C1CC5(C(CC(C5C4)C(C)C)O)C)O)C |
| InChI | InChI=1S/C25H38O4/c1-12(2)16-9-20(26)24(5)10-17-13(3)6-7-15-14(4)8-19-21(15)22(23(27)29-19)25(17,28)11-18(16)24/h12-20,26,28H,6-11H2,1-5H3 |
| InChI Key | JZCCXPJAWWWRFI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O4 |
| Molecular Weight | 402.60 g/mol |
| Exact Mass | 402.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.09 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2,7-Dihydroxy-8,11,15-trimethyl-5-propan-2-yl-18-oxapentacyclo[12.5.1.02,10.04,8.017,20]icos-1(20)-en-19-one](https://plantaedb.com/storage/docs/compounds/2023/11/889589e0-81f6-11ee-a839-35432fde4795.jpg "2D Structure of 2,7-Dihydroxy-8,11,15-trimethyl-5-propan-2-yl-18-oxapentacyclo[12.5.1.02,10.04,8.017,20]icos-1(20)-en-19-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | + | 0.5107 | 51.07% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7767 | 77.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8968 | 89.68% |
| OATP1B3 inhibitior | + | 0.9101 | 91.01% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5821 | 58.21% |
| BSEP inhibitior | + | 0.6361 | 63.61% |
| P-glycoprotein inhibitior | - | 0.6087 | 60.87% |
| P-glycoprotein substrate | - | 0.5285 | 52.85% |
| CYP3A4 substrate | + | 0.6881 | 68.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8859 | 88.59% |
| CYP3A4 inhibition | - | 0.6930 | 69.30% |
| CYP2C9 inhibition | - | 0.8385 | 83.85% |
| CYP2C19 inhibition | - | 0.8764 | 87.64% |
| CYP2D6 inhibition | - | 0.9541 | 95.41% |
| CYP1A2 inhibition | - | 0.5731 | 57.31% |
| CYP2C8 inhibition | - | 0.6123 | 61.23% |
| CYP inhibitory promiscuity | - | 0.9079 | 90.79% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5189 | 51.89% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9265 | 92.65% |
| Skin irritation | + | 0.6422 | 64.22% |
| Skin corrosion | - | 0.9162 | 91.62% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4156 | 41.56% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.7607 | 76.07% |
| skin sensitisation | - | 0.7229 | 72.29% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7796 | 77.96% |
| Acute Oral Toxicity (c) | I | 0.5709 | 57.09% |
| Estrogen receptor binding | + | 0.7859 | 78.59% |
| Androgen receptor binding | + | 0.7427 | 74.27% |
| Thyroid receptor binding | + | 0.6386 | 63.86% |
| Glucocorticoid receptor binding | + | 0.7392 | 73.92% |
| Aromatase binding | + | 0.5199 | 51.99% |
| PPAR gamma | + | 0.6030 | 60.30% |
| Honey bee toxicity | - | 0.7414 | 74.14% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9875 | 98.75% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.40% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.19% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.85% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.71% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.68% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.99% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.34% | 96.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.60% | 96.47% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.22% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.31% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.02% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.94% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.65% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.70% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.28% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.27% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.16% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.58% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.36% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815799 |
| LOTUS | LTS0054124 |
| wikiData | Q104170021 |