3,4,12-Trihydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-14-one
| Internal ID | 0deb47da-adb3-48ee-9b54-77831f430afd |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 3,4,12-trihydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-14-one |
| SMILES (Canonical) | CC(C)C1C(C(C2=C3C4=C(C(CCC4(CCC12C)C)O)C(=O)O3)O)O |
| SMILES (Isomeric) | CC(C)C1C(C(C2=C3C4=C(C(CCC4(CCC12C)C)O)C(=O)O3)O)O |
| InChI | InChI=1S/C20H28O5/c1-9(2)12-15(22)16(23)14-17-13-11(18(24)25-17)10(21)5-6-19(13,3)7-8-20(12,14)4/h9-10,12,15-16,21-23H,5-8H2,1-4H3 |
| InChI Key | SCJWRCCFAICMEA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O5 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.06 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3,4,12-Trihydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-14-one](https://plantaedb.com/storage/docs/compounds/2023/11/da6f09d0-876c-11ee-9572-d113a42c3831.jpg "2D Structure of 3,4,12-Trihydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-14-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9824 | 98.24% |
| Caco-2 | + | 0.6250 | 62.50% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7556 | 75.56% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8938 | 89.38% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6571 | 65.71% |
| BSEP inhibitior | - | 0.6564 | 65.64% |
| P-glycoprotein inhibitior | - | 0.6993 | 69.93% |
| P-glycoprotein substrate | - | 0.8297 | 82.97% |
| CYP3A4 substrate | + | 0.6160 | 61.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8557 | 85.57% |
| CYP3A4 inhibition | - | 0.7190 | 71.90% |
| CYP2C9 inhibition | - | 0.6026 | 60.26% |
| CYP2C19 inhibition | - | 0.6203 | 62.03% |
| CYP2D6 inhibition | - | 0.9436 | 94.36% |
| CYP1A2 inhibition | + | 0.5273 | 52.73% |
| CYP2C8 inhibition | - | 0.8027 | 80.27% |
| CYP inhibitory promiscuity | - | 0.9479 | 94.79% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5229 | 52.29% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9097 | 90.97% |
| Skin irritation | + | 0.5865 | 58.65% |
| Skin corrosion | - | 0.9106 | 91.06% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6470 | 64.70% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5580 | 55.80% |
| skin sensitisation | - | 0.7797 | 77.97% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5448 | 54.48% |
| Acute Oral Toxicity (c) | I | 0.3140 | 31.40% |
| Estrogen receptor binding | + | 0.7337 | 73.37% |
| Androgen receptor binding | + | 0.6115 | 61.15% |
| Thyroid receptor binding | + | 0.6749 | 67.49% |
| Glucocorticoid receptor binding | + | 0.7587 | 75.87% |
| Aromatase binding | + | 0.6049 | 60.49% |
| PPAR gamma | + | 0.5742 | 57.42% |
| Honey bee toxicity | - | 0.7665 | 76.65% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9868 | 98.68% |
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 | 96.51% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.51% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.44% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.64% | 96.61% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.84% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.82% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.08% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.79% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.54% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.40% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.42% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.87% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.60% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.57% | 100.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.05% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.58% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.98% | 94.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.71% | 91.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.21% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.17% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.07% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76955535 |
| LOTUS | LTS0140907 |
| wikiData | Q104197166 |