(1S,4aS,5R,6R,7R,8aR)-6-chloro-5-[(3S)-3,4-dimethylpent-4-enyl]-7-hydroxy-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
| Internal ID | aeb29f7d-e9b1-4d1a-9e5c-e1bfd51bd0cd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,4aS,5R,6R,7R,8aR)-6-chloro-5-[(3S)-3,4-dimethylpent-4-enyl]-7-hydroxy-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H31ClO3/c1-13(2)14(3)8-9-20(4)18-7-6-15(11-23)16(12-24)21(18,5)10-17(25)19(20)22/h6,11-12,14,16-19,25H,1,7-10H2,2-5H3/t14-,16+,17+,18+,19-,20+,21-/m0/s1 |
| InChI Key | WGZODCIFCMLVSC-OTIVAYNUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H31ClO3 |
| Molecular Weight | 366.90 g/mol |
| Exact Mass | 366.1961725 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.32 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (1S,4aS,5R,6R,7R,8aR)-6-chloro-5-[(3S)-3,4-dimethylpent-4-enyl]-7-hydroxy-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/4bd68be0-85a7-11ee-a674-91d89151f354.jpg "2D Structure of (1S,4aS,5R,6R,7R,8aR)-6-chloro-5-[(3S)-3,4-dimethylpent-4-enyl]-7-hydroxy-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.6301 | 63.01% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7072 | 70.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8249 | 82.49% |
| OATP1B3 inhibitior | + | 0.8994 | 89.94% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.6831 | 68.31% |
| P-glycoprotein inhibitior | - | 0.6633 | 66.33% |
| P-glycoprotein substrate | - | 0.5185 | 51.85% |
| CYP3A4 substrate | + | 0.6396 | 63.96% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.8625 | 86.25% |
| CYP3A4 inhibition | + | 0.5592 | 55.92% |
| CYP2C9 inhibition | - | 0.7525 | 75.25% |
| CYP2C19 inhibition | - | 0.8553 | 85.53% |
| CYP2D6 inhibition | - | 0.8738 | 87.38% |
| CYP1A2 inhibition | - | 0.9129 | 91.29% |
| CYP2C8 inhibition | - | 0.7281 | 72.81% |
| CYP inhibitory promiscuity | - | 0.8406 | 84.06% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8570 | 85.70% |
| Carcinogenicity (trinary) | Non-required | 0.6411 | 64.11% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9867 | 98.67% |
| Skin irritation | + | 0.5623 | 56.23% |
| Skin corrosion | - | 0.9270 | 92.70% |
| Ames mutagenesis | - | 0.5278 | 52.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6962 | 69.62% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6312 | 63.12% |
| skin sensitisation | - | 0.6337 | 63.37% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.8716 | 87.16% |
| Acute Oral Toxicity (c) | III | 0.7499 | 74.99% |
| Estrogen receptor binding | + | 0.7744 | 77.44% |
| Androgen receptor binding | + | 0.6057 | 60.57% |
| Thyroid receptor binding | + | 0.7337 | 73.37% |
| Glucocorticoid receptor binding | + | 0.7286 | 72.86% |
| Aromatase binding | + | 0.6057 | 60.57% |
| PPAR gamma | - | 0.5363 | 53.63% |
| Honey bee toxicity | - | 0.7614 | 76.14% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.31% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.15% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.10% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.22% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.15% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.95% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.42% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.24% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.05% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.65% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.46% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.01% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.49% | 89.34% |
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 | 162988942 |
| LOTUS | LTS0180667 |
| wikiData | Q105305152 |