(2,6,10,19-Tetrahydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) benzoate
| Internal ID | 653a414e-c711-4c3c-b131-825312db68ab |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids > Hetisine-type diterpenoid alkaloids |
| IUPAC Name | (2,6,10,19-tetrahydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H31NO6/c1-11-8-26-9-13-19-25(2)10-14(34-23(32)12-6-4-3-5-7-12)22(31)27(19)20(26)18(30)15(11)17(29)16(26)21(27)28(13)24(25)33/h3-7,13-22,24,29-31,33H,1,8-10H2,2H3 |
| InChI Key | FOIIZKLTJIQQGX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H31NO6 |
| Molecular Weight | 465.50 g/mol |
| Exact Mass | 465.21513771 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.92 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (2,6,10,19-Tetrahydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/6ff3ce80-8550-11ee-8a84-1bce721d73c9.jpg "2D Structure of (2,6,10,19-Tetrahydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9312 | 93.12% |
| Caco-2 | - | 0.7956 | 79.56% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4076 | 40.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9005 | 90.05% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6954 | 69.54% |
| P-glycoprotein inhibitior | - | 0.7495 | 74.95% |
| P-glycoprotein substrate | + | 0.5193 | 51.93% |
| CYP3A4 substrate | + | 0.6835 | 68.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8227 | 82.27% |
| CYP3A4 inhibition | - | 0.9148 | 91.48% |
| CYP2C9 inhibition | - | 0.8147 | 81.47% |
| CYP2C19 inhibition | - | 0.7639 | 76.39% |
| CYP2D6 inhibition | - | 0.9037 | 90.37% |
| CYP1A2 inhibition | - | 0.8242 | 82.42% |
| CYP2C8 inhibition | + | 0.6953 | 69.53% |
| CYP inhibitory promiscuity | - | 0.5584 | 55.84% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4746 | 47.46% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9636 | 96.36% |
| Skin irritation | - | 0.7584 | 75.84% |
| Skin corrosion | - | 0.9286 | 92.86% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6446 | 64.46% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8399 | 83.99% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.7887 | 78.87% |
| Acute Oral Toxicity (c) | III | 0.4535 | 45.35% |
| Estrogen receptor binding | + | 0.7399 | 73.99% |
| Androgen receptor binding | + | 0.6417 | 64.17% |
| Thyroid receptor binding | + | 0.5923 | 59.23% |
| Glucocorticoid receptor binding | + | 0.5961 | 59.61% |
| Aromatase binding | + | 0.6444 | 64.44% |
| PPAR gamma | + | 0.6391 | 63.91% |
| Honey bee toxicity | - | 0.8284 | 82.84% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9452 | 94.52% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.28% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.28% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.53% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.47% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.35% | 99.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.78% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.38% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.51% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 85.87% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.86% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.15% | 98.75% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.15% | 97.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.16% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.11% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.87% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163104022 |
| LOTUS | LTS0030117 |
| wikiData | Q104998786 |