[(1R,7S,12S,13S,14S,16S,18R)-14-acetyloxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-12-yl] benzoate
| Internal ID | 478f0729-3403-4a7b-a26b-accb9f84e7ec |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1R,7S,12S,13S,14S,16S,18R)-14-acetyloxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-12-yl] benzoate |
| SMILES (Canonical) | CC1=CC2C(=C(C(=O)O2)C)CC3C(C(CC1)OC(=O)C4=CC=CC=C4)(C(CC5C3(O5)C)OC(=O)C)C |
| SMILES (Isomeric) | CC1=C[C@H]2C(=C(C(=O)O2)C)C[C@@H]3[C@@]([C@H](CC1)OC(=O)C4=CC=CC=C4)([C@H](C[C@H]5[C@@]3(O5)C)OC(=O)C)C |
| InChI | InChI=1S/C29H34O7/c1-16-11-12-23(35-27(32)19-9-7-6-8-10-19)28(4)22(14-20-17(2)26(31)34-21(20)13-16)29(5)25(36-29)15-24(28)33-18(3)30/h6-10,13,21-25H,11-12,14-15H2,1-5H3/t21-,22+,23-,24-,25-,28-,29+/m0/s1 |
| InChI Key | GAGKMCOQPVBDOW-FADHDPPFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H34O7 |
| Molecular Weight | 494.60 g/mol |
| Exact Mass | 494.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 91.40 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.70 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1R,7S,12S,13S,14S,16S,18R)-14-acetyloxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-12-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/073945c0-854c-11ee-98e6-cfb0e4acbaea.jpg "2D Structure of [(1R,7S,12S,13S,14S,16S,18R)-14-acetyloxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-12-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.4884 | 48.84% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7046 | 70.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8643 | 86.43% |
| OATP1B3 inhibitior | + | 0.8819 | 88.19% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9570 | 95.70% |
| P-glycoprotein inhibitior | + | 0.9178 | 91.78% |
| P-glycoprotein substrate | - | 0.6421 | 64.21% |
| CYP3A4 substrate | + | 0.7016 | 70.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8966 | 89.66% |
| CYP3A4 inhibition | - | 0.5328 | 53.28% |
| CYP2C9 inhibition | - | 0.7575 | 75.75% |
| CYP2C19 inhibition | - | 0.7884 | 78.84% |
| CYP2D6 inhibition | - | 0.9288 | 92.88% |
| CYP1A2 inhibition | + | 0.5262 | 52.62% |
| CYP2C8 inhibition | + | 0.7096 | 70.96% |
| CYP inhibitory promiscuity | - | 0.7486 | 74.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4618 | 46.18% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.8902 | 89.02% |
| Skin irritation | - | 0.5956 | 59.56% |
| Skin corrosion | - | 0.8766 | 87.66% |
| Ames mutagenesis | - | 0.7354 | 73.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8540 | 85.40% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7615 | 76.15% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6558 | 65.58% |
| Acute Oral Toxicity (c) | III | 0.4266 | 42.66% |
| Estrogen receptor binding | + | 0.8882 | 88.82% |
| Androgen receptor binding | + | 0.6477 | 64.77% |
| Thyroid receptor binding | + | 0.5876 | 58.76% |
| Glucocorticoid receptor binding | + | 0.8686 | 86.86% |
| Aromatase binding | + | 0.6486 | 64.86% |
| PPAR gamma | + | 0.7586 | 75.86% |
| Honey bee toxicity | - | 0.7796 | 77.96% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.14% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.20% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.08% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.42% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.95% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.22% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.03% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.02% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.52% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.97% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.11% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 86.09% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.84% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.57% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.57% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.21% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.77% | 94.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.41% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162921611 |
| LOTUS | LTS0228745 |
| wikiData | Q105005352 |