(1S,3aS,8aR)-1-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one
| Internal ID | 536fbdc3-901f-4985-be7d-0708a6466bd1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Sphenolobane diterpenoids |
| IUPAC Name | (1S,3aS,8aR)-1-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O2/c1-14(2)7-6-11-20(5,22)17-10-12-19(4)13-18(21)15(3)8-9-16(17)19/h7-8,16-17,22H,6,9-13H2,1-5H3/t16-,17+,19+,20-/m1/s1 |
| InChI Key | CTLMPKXXSYQROQ-LCLWPZTBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.83 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1S,3aS,8aR)-1-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/f9ea0e20-82f1-11ee-bfaf-73ad9a2be9a6.jpg "2D Structure of (1S,3aS,8aR)-1-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.8961 | 89.61% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6022 | 60.22% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.8846 | 88.46% |
| OATP1B3 inhibitior | + | 0.9538 | 95.38% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7949 | 79.49% |
| P-glycoprotein inhibitior | - | 0.7315 | 73.15% |
| P-glycoprotein substrate | - | 0.7837 | 78.37% |
| CYP3A4 substrate | + | 0.6387 | 63.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8953 | 89.53% |
| CYP3A4 inhibition | - | 0.8365 | 83.65% |
| CYP2C9 inhibition | - | 0.7896 | 78.96% |
| CYP2C19 inhibition | - | 0.8001 | 80.01% |
| CYP2D6 inhibition | - | 0.9511 | 95.11% |
| CYP1A2 inhibition | - | 0.7387 | 73.87% |
| CYP2C8 inhibition | - | 0.8249 | 82.49% |
| CYP inhibitory promiscuity | - | 0.8384 | 83.84% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5999 | 59.99% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.8832 | 88.32% |
| Skin irritation | + | 0.6547 | 65.47% |
| Skin corrosion | - | 0.9556 | 95.56% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6525 | 65.25% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5264 | 52.64% |
| skin sensitisation | + | 0.5687 | 56.87% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6378 | 63.78% |
| Acute Oral Toxicity (c) | III | 0.6859 | 68.59% |
| Estrogen receptor binding | + | 0.6493 | 64.93% |
| Androgen receptor binding | - | 0.5638 | 56.38% |
| Thyroid receptor binding | + | 0.6677 | 66.77% |
| Glucocorticoid receptor binding | - | 0.5180 | 51.80% |
| Aromatase binding | - | 0.5605 | 56.05% |
| PPAR gamma | - | 0.5496 | 54.96% |
| Honey bee toxicity | - | 0.7828 | 78.28% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9652 | 96.52% |
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 | 98.70% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.55% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.00% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.88% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.15% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.18% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.13% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.13% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.34% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.54% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.78% | 93.04% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.39% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.98% | 94.73% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.72% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.91% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.21% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.15% | 97.14% |
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 | 163043325 |
| LOTUS | LTS0264078 |
| wikiData | Q104969861 |