[(1S,2S,3S,5R,8R,9S,11R,13R,14S,16S,17R,18R)-2,13-dihydroxy-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 | 7767bd19-b963-4f45-becb-71abd7ad86cf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids > Hetisine-type diterpenoid alkaloids |
| IUPAC Name | [(1S,2S,3S,5R,8R,9S,11R,13R,14S,16S,17R,18R)-2,13-dihydroxy-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/C27H31NO4/c1-13-15-8-16-21-27-19(9-15)26(16,22(13)29)10-17-20(27)25(2,12-28(17)21)11-18(23(27)30)32-24(31)14-6-4-3-5-7-14/h3-7,15-23,29-30H,1,8-12H2,2H3/t15-,16+,17-,18-,19+,20+,21+,22+,23+,25-,26+,27-/m0/s1 |
| InChI Key | FTUPRBAQRNZGMW-SEJZRNAXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H31NO4 |
| Molecular Weight | 433.50 g/mol |
| Exact Mass | 433.22530847 g/mol |
| Topological Polar Surface Area (TPSA) | 70.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,5R,8R,9S,11R,13R,14S,16S,17R,18R)-2,13-dihydroxy-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/2023/11/9395d0f0-862a-11ee-9222-31a0c1a4515d.jpg "2D Structure of [(1S,2S,3S,5R,8R,9S,11R,13R,14S,16S,17R,18R)-2,13-dihydroxy-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 | + | 0.9457 | 94.57% |
| Caco-2 | - | 0.7253 | 72.53% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6526 | 65.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8976 | 89.76% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.5709 | 57.09% |
| P-glycoprotein inhibitior | - | 0.7466 | 74.66% |
| P-glycoprotein substrate | - | 0.5160 | 51.60% |
| CYP3A4 substrate | + | 0.6967 | 69.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3520 | 35.20% |
| CYP3A4 inhibition | - | 0.8907 | 89.07% |
| CYP2C9 inhibition | - | 0.8406 | 84.06% |
| CYP2C19 inhibition | - | 0.8064 | 80.64% |
| CYP2D6 inhibition | - | 0.8609 | 86.09% |
| CYP1A2 inhibition | - | 0.8361 | 83.61% |
| CYP2C8 inhibition | + | 0.6461 | 64.61% |
| CYP inhibitory promiscuity | - | 0.6966 | 69.66% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5018 | 50.18% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9747 | 97.47% |
| Skin irritation | - | 0.7472 | 74.72% |
| Skin corrosion | - | 0.9303 | 93.03% |
| Ames mutagenesis | - | 0.6128 | 61.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7011 | 70.11% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8317 | 83.17% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.5457 | 54.57% |
| Acute Oral Toxicity (c) | III | 0.5910 | 59.10% |
| Estrogen receptor binding | + | 0.7472 | 74.72% |
| Androgen receptor binding | + | 0.6841 | 68.41% |
| Thyroid receptor binding | + | 0.5531 | 55.31% |
| Glucocorticoid receptor binding | + | 0.7161 | 71.61% |
| Aromatase binding | + | 0.7167 | 71.67% |
| PPAR gamma | + | 0.5418 | 54.18% |
| Honey bee toxicity | - | 0.8295 | 82.95% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5045 | 50.45% |
| Fish aquatic toxicity | + | 0.9847 | 98.47% |
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 | 96.26% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.78% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.66% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.43% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.27% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.87% | 94.08% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 87.01% | 97.53% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.73% | 90.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.50% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.42% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 84.83% | 97.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.68% | 83.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.37% | 91.19% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.49% | 96.25% |
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 | 163049785 |
| LOTUS | LTS0175530 |
| wikiData | Q105001319 |