5,14-Dihydroxy-1,13-dimethyl-11-oxapentacyclo[8.6.1.12,6.02,8.013,17]octadec-10(17)-ene-5-carboxylic acid
| Internal ID | 7c775928-9c05-409b-90dc-9be34991f40f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | 5,14-dihydroxy-1,13-dimethyl-11-oxapentacyclo[8.6.1.12,6.02,8.013,17]octadec-10(17)-ene-5-carboxylic acid |
| SMILES (Canonical) | CC12CCC(C3(C1=C(CC4C25CCC(C(C4)C5)(C(=O)O)O)OC3)C)O |
| SMILES (Isomeric) | CC12CCC(C3(C1=C(CC4C25CCC(C(C4)C5)(C(=O)O)O)OC3)C)O |
| InChI | InChI=1S/C20H28O5/c1-17-10-25-13-8-11-7-12-9-19(11,5-6-20(12,24)16(22)23)18(2,15(13)17)4-3-14(17)21/h11-12,14,21,24H,3-10H2,1-2H3,(H,22,23) |
| InChI Key | MFUFYVRSGKJJNS-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 | 1.60 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5,14-Dihydroxy-1,13-dimethyl-11-oxapentacyclo[8.6.1.12,6.02,8.013,17]octadec-10(17)-ene-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/61ca2df0-873d-11ee-8a6b-f93384bc0018.jpg "2D Structure of 5,14-Dihydroxy-1,13-dimethyl-11-oxapentacyclo[8.6.1.12,6.02,8.013,17]octadec-10(17)-ene-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9833 | 98.33% |
| Caco-2 | + | 0.7375 | 73.75% |
| Blood Brain Barrier | - | 0.6822 | 68.22% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8210 | 82.10% |
| OATP2B1 inhibitior | - | 0.8642 | 86.42% |
| OATP1B1 inhibitior | + | 0.8982 | 89.82% |
| OATP1B3 inhibitior | + | 0.9718 | 97.18% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6542 | 65.42% |
| BSEP inhibitior | - | 0.7303 | 73.03% |
| P-glycoprotein inhibitior | - | 0.8978 | 89.78% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6492 | 64.92% |
| CYP2C9 substrate | - | 0.8135 | 81.35% |
| CYP2D6 substrate | - | 0.8422 | 84.22% |
| CYP3A4 inhibition | - | 0.8238 | 82.38% |
| CYP2C9 inhibition | - | 0.8222 | 82.22% |
| CYP2C19 inhibition | - | 0.8391 | 83.91% |
| CYP2D6 inhibition | - | 0.9226 | 92.26% |
| CYP1A2 inhibition | - | 0.7465 | 74.65% |
| CYP2C8 inhibition | - | 0.6521 | 65.21% |
| CYP inhibitory promiscuity | - | 0.9586 | 95.86% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4868 | 48.68% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9585 | 95.85% |
| Skin irritation | + | 0.5771 | 57.71% |
| Skin corrosion | - | 0.9285 | 92.85% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7600 | 76.00% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5592 | 55.92% |
| skin sensitisation | - | 0.8872 | 88.72% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5962 | 59.62% |
| Acute Oral Toxicity (c) | III | 0.3734 | 37.34% |
| Estrogen receptor binding | + | 0.8454 | 84.54% |
| Androgen receptor binding | + | 0.6565 | 65.65% |
| Thyroid receptor binding | + | 0.7904 | 79.04% |
| Glucocorticoid receptor binding | + | 0.8181 | 81.81% |
| Aromatase binding | + | 0.7499 | 74.99% |
| PPAR gamma | - | 0.5401 | 54.01% |
| Honey bee toxicity | - | 0.8995 | 89.95% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9893 | 98.93% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.83% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.86% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.26% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.59% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.22% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.49% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.66% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.61% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.97% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.93% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.01% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.56% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.07% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.53% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.04% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814129 |
| LOTUS | LTS0033083 |
| wikiData | Q104171657 |