5a-(Hydroxymethyl)-10a-methyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulen-9a-ol
| Internal ID | 3ee1206c-410a-4cc7-a2ee-711896d66265 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 5a-(hydroxymethyl)-10a-methyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulen-9a-ol |
| SMILES (Canonical) | CC(C)C1=C2CCC3(CCCC(=C)C3(CC2(CC1)C)O)CO |
| SMILES (Isomeric) | CC(C)C1=C2CCC3(CCCC(=C)C3(CC2(CC1)C)O)CO |
| InChI | InChI=1S/C20H32O2/c1-14(2)16-7-10-18(4)12-20(22)15(3)6-5-9-19(20,13-21)11-8-17(16)18/h14,21-22H,3,5-13H2,1-2,4H3 |
| InChI Key | DHEZTMUSONWKMZ-UHFFFAOYSA-N |
| Popularity | 0 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 | 3.60 |
| Atomic LogP (AlogP) | 4.37 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5a-(Hydroxymethyl)-10a-methyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulen-9a-ol](https://plantaedb.com/storage/docs/compounds/2023/11/ac379bc0-854d-11ee-b496-4d2707dc85df.jpg "2D Structure of 5a-(Hydroxymethyl)-10a-methyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulen-9a-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.7350 | 73.50% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.6125 | 61.25% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.8527 | 85.27% |
| OATP1B3 inhibitior | + | 0.9405 | 94.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6768 | 67.68% |
| BSEP inhibitior | - | 0.7695 | 76.95% |
| P-glycoprotein inhibitior | - | 0.8700 | 87.00% |
| P-glycoprotein substrate | - | 0.8112 | 81.12% |
| CYP3A4 substrate | + | 0.5501 | 55.01% |
| CYP2C9 substrate | - | 0.5471 | 54.71% |
| CYP2D6 substrate | - | 0.7775 | 77.75% |
| CYP3A4 inhibition | - | 0.9434 | 94.34% |
| CYP2C9 inhibition | - | 0.7646 | 76.46% |
| CYP2C19 inhibition | - | 0.8439 | 84.39% |
| CYP2D6 inhibition | - | 0.9215 | 92.15% |
| CYP1A2 inhibition | - | 0.8236 | 82.36% |
| CYP2C8 inhibition | - | 0.9034 | 90.34% |
| CYP inhibitory promiscuity | - | 0.7608 | 76.08% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6459 | 64.59% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | + | 0.8460 | 84.60% |
| Skin irritation | - | 0.5958 | 59.58% |
| Skin corrosion | - | 0.9467 | 94.67% |
| Ames mutagenesis | - | 0.7883 | 78.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5625 | 56.25% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7333 | 73.33% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6405 | 64.05% |
| Acute Oral Toxicity (c) | III | 0.6111 | 61.11% |
| Estrogen receptor binding | + | 0.6383 | 63.83% |
| Androgen receptor binding | + | 0.6643 | 66.43% |
| Thyroid receptor binding | + | 0.6283 | 62.83% |
| Glucocorticoid receptor binding | + | 0.6561 | 65.61% |
| Aromatase binding | + | 0.6860 | 68.60% |
| PPAR gamma | - | 0.6466 | 64.66% |
| Honey bee toxicity | - | 0.8893 | 88.93% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.9654 | 96.54% |
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 | 97.57% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.84% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.78% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.68% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.27% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.64% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.49% | 98.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.03% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.61% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.67% | 97.93% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.23% | 87.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.95% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.59% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.48% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.11% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14890513 |
| LOTUS | LTS0198158 |
| wikiData | Q104979961 |