[(1R,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate
| Internal ID | 2f423290-32ee-4091-8d02-d4a9e44a88f9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate |
| SMILES (Canonical) | CC1CC2(C(C1OC(=O)C3=CC=CC=C3)C(C(=C)CCC4C(C4(C)C)C=C(C2=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H](C(=C)CC[C@H]4[C@H](C4(C)C)C=C(C2=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C31H38O7/c1-17-13-14-23-24(30(23,6)7)15-18(2)28(34)31(38-21(5)33)16-19(3)27(25(31)26(17)36-20(4)32)37-29(35)22-11-9-8-10-12-22/h8-12,15,19,23-27H,1,13-14,16H2,2-7H3/t19-,23-,24+,25-,26-,27-,31+/m0/s1 |
| InChI Key | JPYYWXPAHJBKJX-YKCAGXSWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H38O7 |
| Molecular Weight | 522.60 g/mol |
| Exact Mass | 522.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.24 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(1R,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/07/515-diacetyl-3-benzoyllathyrol.jpg "2D Structure of [(1R,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | - | 0.6788 | 67.88% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6912 | 69.12% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8424 | 84.24% |
| OATP1B3 inhibitior | + | 0.8237 | 82.37% |
| MATE1 inhibitior | + | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9221 | 92.21% |
| P-glycoprotein inhibitior | + | 0.9071 | 90.71% |
| P-glycoprotein substrate | - | 0.5244 | 52.44% |
| CYP3A4 substrate | + | 0.7128 | 71.28% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.8974 | 89.74% |
| CYP3A4 inhibition | + | 0.5329 | 53.29% |
| CYP2C9 inhibition | - | 0.7221 | 72.21% |
| CYP2C19 inhibition | - | 0.6723 | 67.23% |
| CYP2D6 inhibition | - | 0.9233 | 92.33% |
| CYP1A2 inhibition | - | 0.5610 | 56.10% |
| CYP2C8 inhibition | + | 0.7073 | 70.73% |
| CYP inhibitory promiscuity | - | 0.8165 | 81.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5362 | 53.62% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9060 | 90.60% |
| Skin irritation | - | 0.5432 | 54.32% |
| Skin corrosion | - | 0.9228 | 92.28% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7065 | 70.65% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5589 | 55.89% |
| skin sensitisation | - | 0.5374 | 53.74% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6445 | 64.45% |
| Acute Oral Toxicity (c) | III | 0.5464 | 54.64% |
| Estrogen receptor binding | + | 0.7249 | 72.49% |
| Androgen receptor binding | + | 0.6836 | 68.36% |
| Thyroid receptor binding | + | 0.6677 | 66.77% |
| Glucocorticoid receptor binding | + | 0.7462 | 74.62% |
| Aromatase binding | + | 0.5693 | 56.93% |
| PPAR gamma | + | 0.7164 | 71.64% |
| Honey bee toxicity | - | 0.7177 | 71.77% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5549 | 55.49% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.30% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.39% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.16% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.56% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.52% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.93% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.28% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.24% | 94.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.03% | 99.23% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.14% | 83.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.28% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.59% | 93.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.59% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.49% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.44% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.86% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.18% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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