(2,13-Diacetyloxy-18-hydroxy-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 | 46642d92-46a1-4d5a-b791-31e5bd107a09 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids > Hetisine-type diterpenoid alkaloids |
| IUPAC Name | (2,13-diacetyloxy-18-hydroxy-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/C31H35NO7/c1-15-19-10-20-24-31-23-21(12-29(20,30(31,36)11-19)25(15)37-16(2)33)32(24)14-28(23,4)13-22(26(31)38-17(3)34)39-27(35)18-8-6-5-7-9-18/h5-9,19-26,36H,1,10-14H2,2-4H3 |
| InChI Key | ZIGRABNSHCKEKX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H35NO7 |
| Molecular Weight | 533.60 g/mol |
| Exact Mass | 533.24135246 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2,13-Diacetyloxy-18-hydroxy-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/2023/11/37574ae0-85fb-11ee-87bc-455579e156cc.jpg "2D Structure of (2,13-Diacetyloxy-18-hydroxy-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 | + | 0.9471 | 94.71% |
| Caco-2 | - | 0.7548 | 75.48% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5441 | 54.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8876 | 88.76% |
| OATP1B3 inhibitior | + | 0.9197 | 91.97% |
| MATE1 inhibitior | - | 0.8620 | 86.20% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8399 | 83.99% |
| P-glycoprotein inhibitior | + | 0.5837 | 58.37% |
| P-glycoprotein substrate | + | 0.6104 | 61.04% |
| CYP3A4 substrate | + | 0.7115 | 71.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7533 | 75.33% |
| CYP3A4 inhibition | - | 0.8213 | 82.13% |
| CYP2C9 inhibition | - | 0.8813 | 88.13% |
| CYP2C19 inhibition | - | 0.8816 | 88.16% |
| CYP2D6 inhibition | - | 0.9235 | 92.35% |
| CYP1A2 inhibition | - | 0.8935 | 89.35% |
| CYP2C8 inhibition | + | 0.6351 | 63.51% |
| CYP inhibitory promiscuity | - | 0.9038 | 90.38% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4593 | 45.93% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9252 | 92.52% |
| Skin irritation | - | 0.7331 | 73.31% |
| Skin corrosion | - | 0.9314 | 93.14% |
| Ames mutagenesis | - | 0.6428 | 64.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8169 | 81.69% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5677 | 56.77% |
| skin sensitisation | - | 0.8464 | 84.64% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.6339 | 63.39% |
| Acute Oral Toxicity (c) | III | 0.5619 | 56.19% |
| Estrogen receptor binding | + | 0.8202 | 82.02% |
| Androgen receptor binding | + | 0.7402 | 74.02% |
| Thyroid receptor binding | + | 0.5406 | 54.06% |
| Glucocorticoid receptor binding | + | 0.6944 | 69.44% |
| Aromatase binding | + | 0.6733 | 67.33% |
| PPAR gamma | + | 0.6883 | 68.83% |
| Honey bee toxicity | - | 0.7461 | 74.61% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9840 | 98.40% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.81% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.02% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.89% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.31% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.65% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.52% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.36% | 83.82% |
| CHEMBL5028 | O14672 | ADAM10 | 85.16% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.16% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.80% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.42% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.57% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.06% | 97.79% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.14% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85130176 |
| LOTUS | LTS0099509 |
| wikiData | Q105376325 |