(9,10,19-Trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) propanoate
| Internal ID | c2049d12-6e26-453d-a837-0991bcc02b71 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids |
| IUPAC Name | (9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H31NO5/c1-4-13(25)29-11-6-20(3)9-24-12-8-21-5-10(2)14-15(26)17(21)22(7-11,16(12)20)19(24)23(21,28)18(14)27/h11-12,14-19,26-28H,2,4-9H2,1,3H3 |
| InChI Key | FUGVAXUUIZJLTI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H31NO5 |
| Molecular Weight | 401.50 g/mol |
| Exact Mass | 401.22022309 g/mol |
| Topological Polar Surface Area (TPSA) | 90.20 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (9,10,19-Trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/e08dbfd0-7fe0-11ee-9d8e-3541b759fe95.jpg "2D Structure of (9,10,19-Trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6969 | 69.69% |
| Caco-2 | - | 0.6970 | 69.70% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5127 | 51.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8896 | 88.96% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4657 | 46.57% |
| P-glycoprotein inhibitior | - | 0.8079 | 80.79% |
| P-glycoprotein substrate | + | 0.5442 | 54.42% |
| CYP3A4 substrate | + | 0.6714 | 67.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7641 | 76.41% |
| CYP3A4 inhibition | - | 0.9691 | 96.91% |
| CYP2C9 inhibition | - | 0.8493 | 84.93% |
| CYP2C19 inhibition | - | 0.8414 | 84.14% |
| CYP2D6 inhibition | - | 0.9012 | 90.12% |
| CYP1A2 inhibition | - | 0.8715 | 87.15% |
| CYP2C8 inhibition | - | 0.6025 | 60.25% |
| CYP inhibitory promiscuity | - | 0.7484 | 74.84% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5045 | 50.45% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9529 | 95.29% |
| Skin irritation | - | 0.7382 | 73.82% |
| Skin corrosion | - | 0.9240 | 92.40% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4854 | 48.54% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5074 | 50.74% |
| skin sensitisation | - | 0.8322 | 83.22% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5628 | 56.28% |
| Estrogen receptor binding | + | 0.7029 | 70.29% |
| Androgen receptor binding | + | 0.7043 | 70.43% |
| Thyroid receptor binding | + | 0.5377 | 53.77% |
| Glucocorticoid receptor binding | + | 0.7543 | 75.43% |
| Aromatase binding | + | 0.7267 | 72.67% |
| PPAR gamma | + | 0.5602 | 56.02% |
| Honey bee toxicity | - | 0.8209 | 82.09% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5450 | 54.50% |
| Fish aquatic toxicity | + | 0.9614 | 96.14% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.90% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.63% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.87% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.45% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.54% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.34% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.18% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.56% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.04% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.30% | 97.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.00% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.93% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.07% | 92.94% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.01% | 94.33% |
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 | 163104050 |
| LOTUS | LTS0126496 |
| wikiData | Q105001699 |