15-(5,6-Dimethylhept-3-en-2-yl)-1,7-dihydroxy-10,14-dimethyl-18-oxatetracyclo[12.3.1.02,11.05,10]octadeca-2(11),4-dien-3-one
| Internal ID | 9b47d8b5-e0bf-48fe-a5dd-4d4973c43b50 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | 15-(5,6-dimethylhept-3-en-2-yl)-1,7-dihydroxy-10,14-dimethyl-18-oxatetracyclo[12.3.1.02,11.05,10]octadeca-2(11),4-dien-3-one |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CCC2(C3=C(CCC1(O2)C)C4(CCC(CC4=CC3=O)O)C)O |
| SMILES (Isomeric) | CC(C)C(C)C=CC(C)C1CCC2(C3=C(CCC1(O2)C)C4(CCC(CC4=CC3=O)O)C)O |
| InChI | InChI=1S/C28H42O4/c1-17(2)18(3)7-8-19(4)22-11-14-28(31)25-23(10-13-27(22,6)32-28)26(5)12-9-21(29)15-20(26)16-24(25)30/h7-8,16-19,21-22,29,31H,9-15H2,1-6H3 |
| InChI Key | MMDBFASABGRZQE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O4 |
| Molecular Weight | 442.60 g/mol |
| Exact Mass | 442.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 5.50 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 15-(5,6-Dimethylhept-3-en-2-yl)-1,7-dihydroxy-10,14-dimethyl-18-oxatetracyclo[12.3.1.02,11.05,10]octadeca-2(11),4-dien-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/ca2d34d0-861a-11ee-ab17-a376815d08c7.jpg "2D Structure of 15-(5,6-Dimethylhept-3-en-2-yl)-1,7-dihydroxy-10,14-dimethyl-18-oxatetracyclo[12.3.1.02,11.05,10]octadeca-2(11),4-dien-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9837 | 98.37% |
| Caco-2 | + | 0.5157 | 51.57% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7741 | 77.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8128 | 81.28% |
| OATP1B3 inhibitior | + | 0.9023 | 90.23% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6571 | 65.71% |
| BSEP inhibitior | + | 0.9171 | 91.71% |
| P-glycoprotein inhibitior | + | 0.5911 | 59.11% |
| P-glycoprotein substrate | - | 0.5420 | 54.20% |
| CYP3A4 substrate | + | 0.6859 | 68.59% |
| CYP2C9 substrate | - | 0.8155 | 81.55% |
| CYP2D6 substrate | - | 0.8789 | 87.89% |
| CYP3A4 inhibition | - | 0.7484 | 74.84% |
| CYP2C9 inhibition | - | 0.8659 | 86.59% |
| CYP2C19 inhibition | - | 0.8706 | 87.06% |
| CYP2D6 inhibition | - | 0.9500 | 95.00% |
| CYP1A2 inhibition | - | 0.7040 | 70.40% |
| CYP2C8 inhibition | - | 0.6025 | 60.25% |
| CYP inhibitory promiscuity | - | 0.9577 | 95.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6355 | 63.55% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9386 | 93.86% |
| Skin irritation | + | 0.5432 | 54.32% |
| Skin corrosion | - | 0.9354 | 93.54% |
| Ames mutagenesis | - | 0.5970 | 59.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4701 | 47.01% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6541 | 65.41% |
| skin sensitisation | - | 0.6952 | 69.52% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6849 | 68.49% |
| Acute Oral Toxicity (c) | I | 0.3869 | 38.69% |
| Estrogen receptor binding | + | 0.8409 | 84.09% |
| Androgen receptor binding | + | 0.6948 | 69.48% |
| Thyroid receptor binding | + | 0.6707 | 67.07% |
| Glucocorticoid receptor binding | + | 0.8110 | 81.10% |
| Aromatase binding | + | 0.6722 | 67.22% |
| PPAR gamma | + | 0.6488 | 64.88% |
| Honey bee toxicity | - | 0.7771 | 77.71% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9860 | 98.60% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.38% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.34% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.64% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.39% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.78% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.69% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.00% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.50% | 93.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.60% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.39% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.35% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.32% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.09% | 95.93% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.41% | 98.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.79% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.73% | 86.33% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.39% | 97.33% |
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 | 163091053 |
| LOTUS | LTS0061741 |
| wikiData | Q104171824 |