(3,9-Dihydroxy-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-10-yl) acetate
| Internal ID | d3ad3eae-3a25-4b2e-ba74-91496465db34 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids |
| IUPAC Name | (3,9-dihydroxy-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-10-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H31NO4/c1-11-7-20-5-4-15-19(3)8-13(25)9-21(15)16(20)6-14(11)17(27-12(2)24)22(20,26)18(21)23-10-19/h13-18,23,25-26H,1,4-10H2,2-3H3 |
| InChI Key | OPNGEQUNGVUEMX-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H31NO4 |
| Molecular Weight | 373.50 g/mol |
| Exact Mass | 373.22530847 g/mol |
| Topological Polar Surface Area (TPSA) | 78.80 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.77 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3,9-Dihydroxy-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-10-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8a948990-86a9-11ee-a2bd-0102d042396b.jpg "2D Structure of (3,9-Dihydroxy-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-10-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8599 | 85.99% |
| Caco-2 | - | 0.5491 | 54.91% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6450 | 64.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8626 | 86.26% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8284 | 82.84% |
| BSEP inhibitior | - | 0.8511 | 85.11% |
| P-glycoprotein inhibitior | - | 0.8272 | 82.72% |
| P-glycoprotein substrate | - | 0.5086 | 50.86% |
| CYP3A4 substrate | + | 0.6934 | 69.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7719 | 77.19% |
| CYP3A4 inhibition | - | 0.9417 | 94.17% |
| CYP2C9 inhibition | - | 0.8661 | 86.61% |
| CYP2C19 inhibition | - | 0.8319 | 83.19% |
| CYP2D6 inhibition | - | 0.9272 | 92.72% |
| CYP1A2 inhibition | - | 0.8553 | 85.53% |
| CYP2C8 inhibition | + | 0.5084 | 50.84% |
| CYP inhibitory promiscuity | - | 0.9359 | 93.59% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6341 | 63.41% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9510 | 95.10% |
| Skin irritation | - | 0.6629 | 66.29% |
| Skin corrosion | - | 0.9210 | 92.10% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4504 | 45.04% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8150 | 81.50% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.4536 | 45.36% |
| Acute Oral Toxicity (c) | III | 0.5818 | 58.18% |
| Estrogen receptor binding | + | 0.8257 | 82.57% |
| Androgen receptor binding | + | 0.7068 | 70.68% |
| Thyroid receptor binding | + | 0.5656 | 56.56% |
| Glucocorticoid receptor binding | + | 0.8091 | 80.91% |
| Aromatase binding | + | 0.7126 | 71.26% |
| PPAR gamma | - | 0.5709 | 57.09% |
| Honey bee toxicity | - | 0.7536 | 75.36% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9245 | 92.45% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.88% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.97% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 97.30% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.48% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.32% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.79% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.69% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.85% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.15% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.83% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.25% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.76% | 92.94% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.86% | 96.39% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.85% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.80% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.95% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.54% | 97.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.32% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.07% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163060879 |
| LOTUS | LTS0156477 |
| wikiData | Q105196448 |