[(3bR,5aR,6S,7S,9aR,9bR)-6-(hydroxymethyl)-3b,6,9a-trimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-yl] acetate
| Internal ID | 7d40877f-cdf5-4d4f-a172-8b1eb125f1b1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids |
| IUPAC Name | [(3bR,5aR,6S,7S,9aR,9bR)-6-(hydroxymethyl)-3b,6,9a-trimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C(=O)CC2(C3CCC4=COC=C4C3(CCC2C1(C)CO)C)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C(=O)C[C@@]2([C@H]3CCC4=COC=C4[C@@]3(CC[C@H]2[C@@]1(C)CO)C)C |
| InChI | InChI=1S/C22H30O5/c1-13(24)27-19-16(25)9-21(3)17-6-5-14-10-26-11-15(14)20(17,2)8-7-18(21)22(19,4)12-23/h10-11,17-19,23H,5-9,12H2,1-4H3/t17-,18+,19+,20-,21+,22+/m0/s1 |
| InChI Key | RXAHIJGRSQAORT-SPZHGEQOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O5 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 76.70 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.42 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(3bR,5aR,6S,7S,9aR,9bR)-6-(hydroxymethyl)-3b,6,9a-trimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/30e136b0-8421-11ee-a780-4175879d5fd7.jpg "2D Structure of [(3bR,5aR,6S,7S,9aR,9bR)-6-(hydroxymethyl)-3b,6,9a-trimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9645 | 96.45% |
| Caco-2 | + | 0.6181 | 61.81% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8111 | 81.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8144 | 81.44% |
| OATP1B3 inhibitior | + | 0.9052 | 90.52% |
| MATE1 inhibitior | - | 0.8812 | 88.12% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8976 | 89.76% |
| P-glycoprotein inhibitior | - | 0.4758 | 47.58% |
| P-glycoprotein substrate | - | 0.8057 | 80.57% |
| CYP3A4 substrate | + | 0.6857 | 68.57% |
| CYP2C9 substrate | - | 0.6007 | 60.07% |
| CYP2D6 substrate | - | 0.8221 | 82.21% |
| CYP3A4 inhibition | - | 0.5751 | 57.51% |
| CYP2C9 inhibition | - | 0.6590 | 65.90% |
| CYP2C19 inhibition | - | 0.7536 | 75.36% |
| CYP2D6 inhibition | - | 0.9617 | 96.17% |
| CYP1A2 inhibition | - | 0.6958 | 69.58% |
| CYP2C8 inhibition | - | 0.6147 | 61.47% |
| CYP inhibitory promiscuity | - | 0.8003 | 80.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6223 | 62.23% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9530 | 95.30% |
| Skin irritation | - | 0.6442 | 64.42% |
| Skin corrosion | - | 0.9523 | 95.23% |
| Ames mutagenesis | - | 0.6970 | 69.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6843 | 68.43% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.9389 | 93.89% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6921 | 69.21% |
| Acute Oral Toxicity (c) | III | 0.5231 | 52.31% |
| Estrogen receptor binding | + | 0.8265 | 82.65% |
| Androgen receptor binding | + | 0.6727 | 67.27% |
| Thyroid receptor binding | + | 0.5697 | 56.97% |
| Glucocorticoid receptor binding | + | 0.8792 | 87.92% |
| Aromatase binding | + | 0.6645 | 66.45% |
| PPAR gamma | + | 0.5449 | 54.49% |
| Honey bee toxicity | - | 0.7662 | 76.62% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6356 | 63.56% |
| Fish aquatic toxicity | + | 0.9873 | 98.73% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.17% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.11% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.88% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.37% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.96% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.29% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.55% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.13% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.64% | 91.07% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.62% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.12% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 81.95% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.92% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.69% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.64% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.51% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.47% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.46% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.09% | 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 | 11843452 |
| LOTUS | LTS0147697 |
| wikiData | Q105246870 |