[(4R,5S,5aS,9aS,10aR)-5-acetyloxy-9a-hydroxy-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[g]azulen-4-yl] acetate
| Internal ID | 7b933839-809c-4ce2-99ac-9e1896033034 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(4R,5S,5aS,9aS,10aR)-5-acetyloxy-9a-hydroxy-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[g]azulen-4-yl] acetate |
| SMILES (Canonical) | CC(C)C1=C2C(C(C3(CCCC(=C)C3(CC2(CC1)C)O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(C)C1=C2[C@H]([C@H]([C@@]3(CCCC(=C)[C@]3(C[C@]2(CC1)C)O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C24H36O5/c1-14(2)18-10-12-22(6)13-24(27)15(3)9-8-11-23(24,7)21(29-17(5)26)20(19(18)22)28-16(4)25/h14,20-21,27H,3,8-13H2,1-2,4-7H3/t20-,21-,22-,23+,24+/m1/s1 |
| InChI Key | DKHABSBAEDTEGU-VDLPQLTJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H36O5 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(4R,5S,5aS,9aS,10aR)-5-acetyloxy-9a-hydroxy-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[g]azulen-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/01cbb2b0-817d-11ee-ac78-cbc2b3400fcc.jpg "2D Structure of [(4R,5S,5aS,9aS,10aR)-5-acetyloxy-9a-hydroxy-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[g]azulen-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | + | 0.6296 | 62.96% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8225 | 82.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8994 | 89.94% |
| OATP1B3 inhibitior | - | 0.2963 | 29.63% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6821 | 68.21% |
| BSEP inhibitior | - | 0.6037 | 60.37% |
| P-glycoprotein inhibitior | - | 0.4476 | 44.76% |
| P-glycoprotein substrate | - | 0.7880 | 78.80% |
| CYP3A4 substrate | + | 0.6234 | 62.34% |
| CYP2C9 substrate | - | 0.7912 | 79.12% |
| CYP2D6 substrate | - | 0.8744 | 87.44% |
| CYP3A4 inhibition | - | 0.7761 | 77.61% |
| CYP2C9 inhibition | - | 0.5388 | 53.88% |
| CYP2C19 inhibition | - | 0.6084 | 60.84% |
| CYP2D6 inhibition | - | 0.9508 | 95.08% |
| CYP1A2 inhibition | - | 0.6014 | 60.14% |
| CYP2C8 inhibition | - | 0.7487 | 74.87% |
| CYP inhibitory promiscuity | - | 0.9647 | 96.47% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6372 | 63.72% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.7768 | 77.68% |
| Skin irritation | + | 0.6447 | 64.47% |
| Skin corrosion | - | 0.9363 | 93.63% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7201 | 72.01% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5449 | 54.49% |
| skin sensitisation | - | 0.7637 | 76.37% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5071 | 50.71% |
| Acute Oral Toxicity (c) | III | 0.3275 | 32.75% |
| Estrogen receptor binding | + | 0.7242 | 72.42% |
| Androgen receptor binding | + | 0.6786 | 67.86% |
| Thyroid receptor binding | + | 0.5856 | 58.56% |
| Glucocorticoid receptor binding | + | 0.6960 | 69.60% |
| Aromatase binding | + | 0.5870 | 58.70% |
| PPAR gamma | + | 0.5211 | 52.11% |
| Honey bee toxicity | - | 0.6850 | 68.50% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7055 | 70.55% |
| Fish aquatic toxicity | + | 0.9971 | 99.71% |
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 | 97.29% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.49% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.27% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.73% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.23% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.59% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.11% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.66% | 93.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.18% | 89.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.13% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.02% | 94.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.87% | 98.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.86% | 97.79% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.53% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.28% | 95.56% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.74% | 82.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.59% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.19% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162846754 |
| LOTUS | LTS0267442 |
| wikiData | Q104983223 |