dimethyl (1E,3Z,7E,11S,12S)-12-hydroxy-11-methoxy-11-methyl-4-propan-2-ylcyclotetradeca-1,3,7-triene-1,7-dicarboxylate
| Internal ID | 4f4dba3a-4156-4f33-808f-f62c58a13e43 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | dimethyl (1E,3Z,7E,11S,12S)-12-hydroxy-11-methoxy-11-methyl-4-propan-2-ylcyclotetradeca-1,3,7-triene-1,7-dicarboxylate |
| SMILES (Canonical) | CC(C)C1=CC=C(CCC(C(CCC=C(CC1)C(=O)OC)(C)OC)O)C(=O)OC |
| SMILES (Isomeric) | CC(C)/C/1=C\C=C(/CC[C@@H]([C@@](CC/C=C(\CC1)/C(=O)OC)(C)OC)O)\C(=O)OC |
| InChI | InChI=1S/C23H36O6/c1-16(2)17-9-11-18(21(25)27-4)8-7-15-23(3,29-6)20(24)14-13-19(12-10-17)22(26)28-5/h8,10,12,16,20,24H,7,9,11,13-15H2,1-6H3/b17-10-,18-8+,19-12+/t20-,23-/m0/s1 |
| InChI Key | ZCQHIVUOFDKQRZ-IBZUHHKMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H36O6 |
| Molecular Weight | 408.50 g/mol |
| Exact Mass | 408.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.89 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9826 | 98.26% |
| Caco-2 | + | 0.5514 | 55.14% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8131 | 81.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9259 | 92.59% |
| OATP1B3 inhibitior | + | 0.8814 | 88.14% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5821 | 58.21% |
| BSEP inhibitior | + | 0.7991 | 79.91% |
| P-glycoprotein inhibitior | + | 0.6041 | 60.41% |
| P-glycoprotein substrate | - | 0.7030 | 70.30% |
| CYP3A4 substrate | + | 0.6479 | 64.79% |
| CYP2C9 substrate | + | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8749 | 87.49% |
| CYP3A4 inhibition | - | 0.7678 | 76.78% |
| CYP2C9 inhibition | - | 0.7602 | 76.02% |
| CYP2C19 inhibition | - | 0.7443 | 74.43% |
| CYP2D6 inhibition | - | 0.9371 | 93.71% |
| CYP1A2 inhibition | - | 0.7424 | 74.24% |
| CYP2C8 inhibition | - | 0.5902 | 59.02% |
| CYP inhibitory promiscuity | - | 0.9746 | 97.46% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8471 | 84.71% |
| Carcinogenicity (trinary) | Non-required | 0.6995 | 69.95% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9220 | 92.20% |
| Skin irritation | + | 0.5102 | 51.02% |
| Skin corrosion | - | 0.9713 | 97.13% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7540 | 75.40% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6152 | 61.52% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6821 | 68.21% |
| Acute Oral Toxicity (c) | III | 0.4974 | 49.74% |
| Estrogen receptor binding | + | 0.7681 | 76.81% |
| Androgen receptor binding | - | 0.5432 | 54.32% |
| Thyroid receptor binding | + | 0.6410 | 64.10% |
| Glucocorticoid receptor binding | + | 0.8290 | 82.90% |
| Aromatase binding | + | 0.5189 | 51.89% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8410 | 84.10% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9757 | 97.57% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.90% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.86% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.42% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.98% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.61% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.00% | 97.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.82% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.01% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.67% | 91.19% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.30% | 93.67% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.18% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.44% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.01% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 82.88% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.57% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.22% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.12% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.04% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.88% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.50% | 92.62% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 80.02% | 91.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162856325 |
| LOTUS | LTS0167904 |
| wikiData | Q105371364 |