(4R,5aR,6R,9aS,10aS)-4,6,9a-trihydroxy-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-4,5,6,7,8,10-hexahydro-1H-benzo[f]azulen-2-one
| Internal ID | 54d59ad3-7779-4974-8d50-e99883f64660 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (4R,5aR,6R,9aS,10aS)-4,6,9a-trihydroxy-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-4,5,6,7,8,10-hexahydro-1H-benzo[f]azulen-2-one |
| SMILES (Canonical) | CC(C)C1=C2C(CC3(C(CCC(=C)C3(CC2(CC1=O)C)O)O)C)O |
| SMILES (Isomeric) | CC(C)C1=C2[C@@H](C[C@@]3([C@@H](CCC(=C)[C@]3(C[C@]2(CC1=O)C)O)O)C)O |
| InChI | InChI=1S/C20H30O4/c1-11(2)16-13(21)8-18(4)10-20(24)12(3)6-7-15(23)19(20,5)9-14(22)17(16)18/h11,14-15,22-24H,3,6-10H2,1-2,4-5H3/t14-,15-,18-,19-,20+/m1/s1 |
| InChI Key | NPAJDXKGAFCIQC-NGTQAZIISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (4R,5aR,6R,9aS,10aS)-4,6,9a-trihydroxy-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-4,5,6,7,8,10-hexahydro-1H-benzo[f]azulen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/8d9a6380-856c-11ee-9b0f-1b056aa078db.jpg "2D Structure of (4R,5aR,6R,9aS,10aS)-4,6,9a-trihydroxy-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-4,5,6,7,8,10-hexahydro-1H-benzo[f]azulen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | + | 0.6448 | 64.48% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6328 | 63.28% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.9296 | 92.96% |
| OATP1B3 inhibitior | - | 0.2435 | 24.35% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5071 | 50.71% |
| BSEP inhibitior | - | 0.7542 | 75.42% |
| P-glycoprotein inhibitior | - | 0.8555 | 85.55% |
| P-glycoprotein substrate | - | 0.8006 | 80.06% |
| CYP3A4 substrate | + | 0.6291 | 62.91% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.8858 | 88.58% |
| CYP3A4 inhibition | - | 0.8566 | 85.66% |
| CYP2C9 inhibition | - | 0.6587 | 65.87% |
| CYP2C19 inhibition | - | 0.8080 | 80.80% |
| CYP2D6 inhibition | - | 0.9421 | 94.21% |
| CYP1A2 inhibition | - | 0.7354 | 73.54% |
| CYP2C8 inhibition | - | 0.8734 | 87.34% |
| CYP inhibitory promiscuity | - | 0.8873 | 88.73% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6214 | 62.14% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.8082 | 80.82% |
| Skin irritation | + | 0.5974 | 59.74% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6785 | 67.85% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6033 | 60.33% |
| skin sensitisation | - | 0.6848 | 68.48% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.6530 | 65.30% |
| Acute Oral Toxicity (c) | I | 0.5331 | 53.31% |
| Estrogen receptor binding | + | 0.6980 | 69.80% |
| Androgen receptor binding | + | 0.6747 | 67.47% |
| Thyroid receptor binding | + | 0.6537 | 65.37% |
| Glucocorticoid receptor binding | + | 0.8047 | 80.47% |
| Aromatase binding | + | 0.7498 | 74.98% |
| PPAR gamma | - | 0.5619 | 56.19% |
| Honey bee toxicity | - | 0.7382 | 73.82% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.73% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.59% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.20% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.87% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.26% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.77% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.12% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.28% | 95.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.57% | 91.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.29% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.35% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.06% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.72% | 91.07% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.23% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.60% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.26% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.22% | 95.89% |
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 | 162801114 |
| LOTUS | LTS0226276 |
| wikiData | Q105182928 |