(3aS,4R,5S,8aR)-5-[(2R,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol
| Internal ID | e942d812-f03c-42c8-9908-f991005f09a0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Pachydictyane and cneorubin diterpenoids |
| IUPAC Name | (3aS,4R,5S,8aR)-5-[(2R,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O2/c1-12(2)18(21)11-8-14(4)17-10-6-13(3)16-9-7-15(5)19(16)20(17)22/h7,14,16-22H,1,3,6,8-11H2,2,4-5H3/t14-,16+,17+,18-,19-,20-/m1/s1 |
| InChI Key | VSNHOQLHHBHUOE-YJKDXWGCSA-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) | 40.50 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.25 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3aS,4R,5S,8aR)-5-[(2R,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol](https://plantaedb.com/storage/docs/compounds/2023/11/188909b0-814c-11ee-9cae-e705f42e48b9.jpg "2D Structure of (3aS,4R,5S,8aR)-5-[(2R,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.6415 | 64.15% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4901 | 49.01% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9189 | 91.89% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8652 | 86.52% |
| P-glycoprotein inhibitior | - | 0.8000 | 80.00% |
| P-glycoprotein substrate | - | 0.5522 | 55.22% |
| CYP3A4 substrate | + | 0.5574 | 55.74% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | + | 0.3479 | 34.79% |
| CYP3A4 inhibition | - | 0.6990 | 69.90% |
| CYP2C9 inhibition | - | 0.8421 | 84.21% |
| CYP2C19 inhibition | - | 0.7840 | 78.40% |
| CYP2D6 inhibition | - | 0.9174 | 91.74% |
| CYP1A2 inhibition | - | 0.5774 | 57.74% |
| CYP2C8 inhibition | - | 0.8435 | 84.35% |
| CYP inhibitory promiscuity | - | 0.7563 | 75.63% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6351 | 63.51% |
| Eye corrosion | - | 0.9758 | 97.58% |
| Eye irritation | - | 0.8781 | 87.81% |
| Skin irritation | - | 0.5461 | 54.61% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4066 | 40.66% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.5154 | 51.54% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5308 | 53.08% |
| Acute Oral Toxicity (c) | III | 0.6063 | 60.63% |
| Estrogen receptor binding | + | 0.6249 | 62.49% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6446 | 64.46% |
| Glucocorticoid receptor binding | + | 0.6147 | 61.47% |
| Aromatase binding | - | 0.7222 | 72.22% |
| PPAR gamma | - | 0.5969 | 59.69% |
| Honey bee toxicity | - | 0.8472 | 84.72% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9730 | 97.30% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.47% | 96.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.03% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.87% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.29% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.04% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.01% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.54% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.20% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.91% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.41% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.91% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.28% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.46% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.74% | 96.47% |
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 | 23426798 |
| LOTUS | LTS0000226 |
| wikiData | Q105292382 |