(1S,4aS,4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,2-dicarbaldehyde
| Internal ID | 1e1d2ec2-e854-434c-b081-a21a7fc3e88a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids |
| IUPAC Name | (1S,4aS,4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,2-dicarbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O2/c1-18(2)9-5-10-20(4)16(18)8-11-19(3)15(13-22)14(12-21)6-7-17(19)20/h6,12-13,15-17H,5,7-11H2,1-4H3/t15-,16-,17-,19+,20+/m1/s1 |
| InChI Key | NPOWRDFGFIYMIY-QKMNUUQDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.58 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.7698 | 76.98% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5082 | 50.82% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.8347 | 83.47% |
| OATP1B3 inhibitior | + | 0.8314 | 83.14% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.5925 | 59.25% |
| P-glycoprotein inhibitior | - | 0.6869 | 68.69% |
| P-glycoprotein substrate | - | 0.8979 | 89.79% |
| CYP3A4 substrate | + | 0.5888 | 58.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8679 | 86.79% |
| CYP3A4 inhibition | - | 0.8484 | 84.84% |
| CYP2C9 inhibition | - | 0.7153 | 71.53% |
| CYP2C19 inhibition | + | 0.5522 | 55.22% |
| CYP2D6 inhibition | - | 0.9412 | 94.12% |
| CYP1A2 inhibition | - | 0.8494 | 84.94% |
| CYP2C8 inhibition | - | 0.7617 | 76.17% |
| CYP inhibitory promiscuity | - | 0.6175 | 61.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5761 | 57.61% |
| Eye corrosion | - | 0.9775 | 97.75% |
| Eye irritation | - | 0.9578 | 95.78% |
| Skin irritation | - | 0.6040 | 60.40% |
| Skin corrosion | - | 0.9700 | 97.00% |
| Ames mutagenesis | - | 0.9700 | 97.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7201 | 72.01% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6709 | 67.09% |
| skin sensitisation | + | 0.8445 | 84.45% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5544 | 55.44% |
| Acute Oral Toxicity (c) | III | 0.7284 | 72.84% |
| Estrogen receptor binding | + | 0.8037 | 80.37% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6659 | 66.59% |
| Glucocorticoid receptor binding | - | 0.5119 | 51.19% |
| Aromatase binding | + | 0.6438 | 64.38% |
| PPAR gamma | - | 0.5501 | 55.01% |
| Honey bee toxicity | - | 0.8983 | 89.83% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| 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 | 96.74% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.01% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.59% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.95% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.98% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.12% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.47% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.02% | 95.89% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 83.59% | 92.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.13% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.66% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.72% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.40% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102317956 |
| LOTUS | LTS0073968 |
| wikiData | Q105183268 |