[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate
| Internal ID | 7b3d4fb7-3f69-4a13-b66e-82c695023bc1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | CC1CC2(C(C1OC(=O)C=CC3=CC=CC=C3)C=C(CCC4C(C4(C)C)C=C(C2=O)C)COC(=O)C)OC(=O)C |
| SMILES (Isomeric) | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)/C=C/C3=CC=CC=C3)/C=C(\CC[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\C)/COC(=O)C)OC(=O)C |
| InChI | InChI=1S/C33H40O7/c1-20-16-27-26(32(27,5)6)14-12-25(19-38-22(3)34)17-28-30(21(2)18-33(28,31(20)37)40-23(4)35)39-29(36)15-13-24-10-8-7-9-11-24/h7-11,13,15-17,21,26-28,30H,12,14,18-19H2,1-6H3/b15-13+,20-16+,25-17+/t21-,26-,27+,28-,30-,33+/m0/s1 |
| InChI Key | NMTNFTPLDSEWKL-FZKGCNOOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H40O7 |
| Molecular Weight | 548.70 g/mol |
| Exact Mass | 548.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.64 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/07/68d14eb0-2596-11ee-ac8c-3dc663075ffd.jpg "2D Structure of [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | - | 0.7161 | 71.61% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8322 | 83.22% |
| OATP2B1 inhibitior | - | 0.7182 | 71.82% |
| OATP1B1 inhibitior | + | 0.8440 | 84.40% |
| OATP1B3 inhibitior | + | 0.9124 | 91.24% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9792 | 97.92% |
| P-glycoprotein inhibitior | + | 0.9241 | 92.41% |
| P-glycoprotein substrate | + | 0.5059 | 50.59% |
| CYP3A4 substrate | + | 0.7071 | 70.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9029 | 90.29% |
| CYP3A4 inhibition | - | 0.6951 | 69.51% |
| CYP2C9 inhibition | - | 0.5950 | 59.50% |
| CYP2C19 inhibition | - | 0.7134 | 71.34% |
| CYP2D6 inhibition | - | 0.9232 | 92.32% |
| CYP1A2 inhibition | - | 0.6645 | 66.45% |
| CYP2C8 inhibition | + | 0.7820 | 78.20% |
| CYP inhibitory promiscuity | - | 0.6537 | 65.37% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5267 | 52.67% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9234 | 92.34% |
| Skin irritation | - | 0.6388 | 63.88% |
| Skin corrosion | - | 0.9635 | 96.35% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7313 | 73.13% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7011 | 70.11% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8090 | 80.90% |
| Acute Oral Toxicity (c) | III | 0.5628 | 56.28% |
| Estrogen receptor binding | + | 0.7655 | 76.55% |
| Androgen receptor binding | + | 0.7601 | 76.01% |
| Thyroid receptor binding | + | 0.7025 | 70.25% |
| Glucocorticoid receptor binding | + | 0.8810 | 88.10% |
| Aromatase binding | + | 0.5828 | 58.28% |
| PPAR gamma | + | 0.7492 | 74.92% |
| Honey bee toxicity | - | 0.7518 | 75.18% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.52% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.23% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.75% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.09% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.20% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.28% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.52% | 90.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.36% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 85.12% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.97% | 93.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.82% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.12% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.84% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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