[(3aR,5aR,6S,9R,10aR)-6,9-dihydroxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl acetate
| Internal ID | 31d78acf-a710-4237-8f37-4400b42285dc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(3aR,5aR,6S,9R,10aR)-6,9-dihydroxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O4/c1-13(2)16-6-7-21(4)8-9-22(5)17(20(16)21)11-18(24)15(10-19(22)25)12-26-14(3)23/h10,13,17-19,24-25H,6-9,11-12H2,1-5H3/t17-,18-,19+,21-,22-/m1/s1 |
| InChI Key | HATYVUGWHSLHBM-PXIKZMAHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.77 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(3aR,5aR,6S,9R,10aR)-6,9-dihydroxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6b47f7f0-7f9c-11ee-95df-ad66b3d1cee2.jpg "2D Structure of [(3aR,5aR,6S,9R,10aR)-6,9-dihydroxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.5690 | 56.90% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8502 | 85.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8605 | 86.05% |
| OATP1B3 inhibitior | + | 0.8788 | 87.88% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6411 | 64.11% |
| BSEP inhibitior | + | 0.8590 | 85.90% |
| P-glycoprotein inhibitior | - | 0.7685 | 76.85% |
| P-glycoprotein substrate | - | 0.6813 | 68.13% |
| CYP3A4 substrate | + | 0.6487 | 64.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.9150 | 91.50% |
| CYP2C9 inhibition | - | 0.5523 | 55.23% |
| CYP2C19 inhibition | - | 0.8623 | 86.23% |
| CYP2D6 inhibition | - | 0.9479 | 94.79% |
| CYP1A2 inhibition | - | 0.7405 | 74.05% |
| CYP2C8 inhibition | - | 0.7303 | 73.03% |
| CYP inhibitory promiscuity | - | 0.8748 | 87.48% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6252 | 62.52% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.8555 | 85.55% |
| Skin irritation | + | 0.5267 | 52.67% |
| Skin corrosion | - | 0.9629 | 96.29% |
| Ames mutagenesis | - | 0.7337 | 73.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3653 | 36.53% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5274 | 52.74% |
| skin sensitisation | - | 0.8221 | 82.21% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6044 | 60.44% |
| Acute Oral Toxicity (c) | III | 0.3870 | 38.70% |
| Estrogen receptor binding | + | 0.6436 | 64.36% |
| Androgen receptor binding | + | 0.6136 | 61.36% |
| Thyroid receptor binding | + | 0.6939 | 69.39% |
| Glucocorticoid receptor binding | + | 0.8198 | 81.98% |
| Aromatase binding | + | 0.6972 | 69.72% |
| PPAR gamma | - | 0.7014 | 70.14% |
| Honey bee toxicity | - | 0.7067 | 70.67% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9935 | 99.35% |
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 | 98.63% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.77% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.92% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.12% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.27% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.99% | 95.89% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.71% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.64% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.49% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.53% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.03% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.09% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.50% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.79% | 94.33% |
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 | 163050842 |
| LOTUS | LTS0003943 |
| wikiData | Q105025075 |