(2-formyl-4b,8,8,10a-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl)methyl acetate
| Internal ID | b96eb8d5-f14b-4257-8e69-1ba3ccc97c5d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids |
| IUPAC Name | (2-formyl-4b,8,8,10a-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl)methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O3/c1-15(24)25-14-17-16(13-23)7-8-19-21(17,4)12-9-18-20(2,3)10-6-11-22(18,19)5/h7,13,17-19H,6,8-12,14H2,1-5H3 |
| InChI Key | JIALFXUXKBYDJT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O3 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.94 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.6772 | 67.72% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7916 | 79.16% |
| OATP2B1 inhibitior | - | 0.8643 | 86.43% |
| OATP1B1 inhibitior | + | 0.8293 | 82.93% |
| OATP1B3 inhibitior | - | 0.2212 | 22.12% |
| MATE1 inhibitior | + | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8814 | 88.14% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.8684 | 86.84% |
| CYP3A4 substrate | + | 0.6472 | 64.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9036 | 90.36% |
| CYP3A4 inhibition | - | 0.8374 | 83.74% |
| CYP2C9 inhibition | - | 0.6076 | 60.76% |
| CYP2C19 inhibition | + | 0.5076 | 50.76% |
| CYP2D6 inhibition | - | 0.9068 | 90.68% |
| CYP1A2 inhibition | - | 0.7848 | 78.48% |
| CYP2C8 inhibition | - | 0.6181 | 61.81% |
| CYP inhibitory promiscuity | + | 0.5815 | 58.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.4832 | 48.32% |
| Eye corrosion | - | 0.9772 | 97.72% |
| Eye irritation | - | 0.8799 | 87.99% |
| Skin irritation | - | 0.7005 | 70.05% |
| Skin corrosion | - | 0.9833 | 98.33% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8152 | 81.52% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6923 | 69.23% |
| skin sensitisation | + | 0.5780 | 57.80% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5632 | 56.32% |
| Acute Oral Toxicity (c) | III | 0.6105 | 61.05% |
| Estrogen receptor binding | + | 0.7715 | 77.15% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6288 | 62.88% |
| Glucocorticoid receptor binding | + | 0.7236 | 72.36% |
| Aromatase binding | + | 0.5857 | 58.57% |
| PPAR gamma | + | 0.6857 | 68.57% |
| Honey bee toxicity | - | 0.8761 | 87.61% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6755 | 67.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.34% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.67% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.08% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.21% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.92% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.09% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.96% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 84.28% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.17% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.84% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.80% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.37% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73819004 |
| LOTUS | LTS0216042 |
| wikiData | Q105128868 |