Traversianal
| Internal ID | f77ab64c-c652-4491-8889-481cd5302cb6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Fusicoccane diterpenoids |
| IUPAC Name | (1R,3R,4R,7R,8E,11S,12S)-7-hydroxy-1,4-dimethyl-6-oxo-12-prop-1-en-2-yltricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O3/c1-12(2)15-7-8-19(4)10-17-13(3)9-18(22)20(17,23)14(11-21)5-6-16(15)19/h5,11,13,15-17,23H,1,6-10H2,2-4H3/b14-5-/t13-,15-,16+,17-,19-,20+/m1/s1 |
| InChI Key | QXVAWAHULUVLPT-FHIBGDQLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.47 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 108605-66-9 |
| DTXSID40891818 |
| Q63399140 |
| (1R,3aR,4E,6aS,7S,9aR,10aR)-3a-Hydroxy-7-isopropenyl-1,9a-dimethyl-3-oxo-1,2,3,3a,6,6a,7,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulene-4-carbaldehyde |
| (1R,3R,4R,7R,8E,11S,12S)-7-hydroxy-1,4-dimethyl-6-oxo-12-prop-1-en-2-yltricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde |
| Dicyclopenta(a,d)cyclooctene-4-carboxaldehyde, 1,2,3,3a,6,6a,7,8,9,9a,10,10a-dodecahydro-3a-hydroxy-1,9a-dimethyl-7-(1-methylethenyl)-3-oxo-, (1alpha,3abeta,4E,6aalpha,7beta,9abeta,10abeta)-(-)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.7503 | 75.03% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7451 | 74.51% |
| OATP2B1 inhibitior | - | 0.8666 | 86.66% |
| OATP1B1 inhibitior | + | 0.8967 | 89.67% |
| OATP1B3 inhibitior | + | 0.8819 | 88.19% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.7914 | 79.14% |
| P-glycoprotein inhibitior | - | 0.7109 | 71.09% |
| P-glycoprotein substrate | - | 0.6342 | 63.42% |
| CYP3A4 substrate | + | 0.6230 | 62.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8907 | 89.07% |
| CYP3A4 inhibition | - | 0.8118 | 81.18% |
| CYP2C9 inhibition | - | 0.8373 | 83.73% |
| CYP2C19 inhibition | - | 0.7450 | 74.50% |
| CYP2D6 inhibition | - | 0.9510 | 95.10% |
| CYP1A2 inhibition | - | 0.6239 | 62.39% |
| CYP2C8 inhibition | - | 0.5796 | 57.96% |
| CYP inhibitory promiscuity | - | 0.9669 | 96.69% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4986 | 49.86% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.9542 | 95.42% |
| Skin irritation | + | 0.6524 | 65.24% |
| Skin corrosion | - | 0.9300 | 93.00% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4423 | 44.23% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5335 | 53.35% |
| skin sensitisation | - | 0.6670 | 66.70% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6707 | 67.07% |
| Acute Oral Toxicity (c) | III | 0.4248 | 42.48% |
| Estrogen receptor binding | + | 0.6456 | 64.56% |
| Androgen receptor binding | + | 0.5947 | 59.47% |
| Thyroid receptor binding | + | 0.6730 | 67.30% |
| Glucocorticoid receptor binding | + | 0.8383 | 83.83% |
| Aromatase binding | + | 0.5766 | 57.66% |
| PPAR gamma | - | 0.7165 | 71.65% |
| Honey bee toxicity | - | 0.8021 | 80.21% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9868 | 98.68% |
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 | 95.87% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.57% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.56% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.41% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.45% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.19% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.88% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.93% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.91% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.22% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.45% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.64% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.74% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.84% | 93.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.46% | 93.56% |
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 | 6442110 |
| LOTUS | LTS0046216 |
| wikiData | Q63399140 |