3,12-Dihydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-4-one
| Internal ID | 4f613367-75e7-41a1-8ccf-821d1fb95b3d |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans |
| IUPAC Name | 3,12-dihydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-4-one |
| SMILES (Canonical) | CC(C)C1C(=O)C(C2=C3C4=C(CO3)C(CCC4(CCC12C)C)O)O |
| SMILES (Isomeric) | CC(C)C1C(=O)C(C2=C3C4=C(CO3)C(CCC4(CCC12C)C)O)O |
| InChI | InChI=1S/C20H28O4/c1-10(2)13-16(22)17(23)15-18-14-11(9-24-18)12(21)5-6-19(14,3)7-8-20(13,15)4/h10,12-13,17,21,23H,5-9H2,1-4H3 |
| InChI Key | ZXCHVMCCIOEUKW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3,12-Dihydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/6778df00-867b-11ee-b217-f976a5a67461.jpg "2D Structure of 3,12-Dihydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.7380 | 73.80% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7970 | 79.70% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.9181 | 91.81% |
| OATP1B3 inhibitior | + | 0.9764 | 97.64% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5352 | 53.52% |
| BSEP inhibitior | - | 0.6189 | 61.89% |
| P-glycoprotein inhibitior | - | 0.7096 | 70.96% |
| P-glycoprotein substrate | - | 0.7984 | 79.84% |
| CYP3A4 substrate | + | 0.5840 | 58.40% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | - | 0.8027 | 80.27% |
| CYP3A4 inhibition | - | 0.8464 | 84.64% |
| CYP2C9 inhibition | - | 0.6710 | 67.10% |
| CYP2C19 inhibition | - | 0.8234 | 82.34% |
| CYP2D6 inhibition | - | 0.9357 | 93.57% |
| CYP1A2 inhibition | - | 0.6684 | 66.84% |
| CYP2C8 inhibition | - | 0.8811 | 88.11% |
| CYP inhibitory promiscuity | - | 0.9148 | 91.48% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5214 | 52.14% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.8372 | 83.72% |
| Skin irritation | + | 0.5075 | 50.75% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6226 | 62.26% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8353 | 83.53% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5382 | 53.82% |
| Estrogen receptor binding | + | 0.7474 | 74.74% |
| Androgen receptor binding | + | 0.6418 | 64.18% |
| Thyroid receptor binding | + | 0.7242 | 72.42% |
| Glucocorticoid receptor binding | + | 0.8072 | 80.72% |
| Aromatase binding | + | 0.6625 | 66.25% |
| PPAR gamma | + | 0.5955 | 59.55% |
| Honey bee toxicity | - | 0.7964 | 79.64% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9693 | 96.93% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.30% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.97% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.80% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.56% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.94% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.67% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.69% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.52% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.62% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.16% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.16% | 96.47% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.52% | 97.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.31% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.07% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.84% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.77% | 96.77% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.33% | 92.78% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.15% | 85.14% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.64% | 86.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.62% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.39% | 95.89% |
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 | 162888306 |
| LOTUS | LTS0015498 |
| wikiData | Q104202887 |