[(2S,4aR,4bR,7S,8S,8aS,10aR)-5'-acetyloxy-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2-yl] acetate
| Internal ID | ed803a44-a3bc-418c-9f4d-33500802d923 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids |
| IUPAC Name | [(2S,4aR,4bR,7S,8S,8aS,10aR)-5'-acetyloxy-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H44O5/c1-18-15-23(34-20(3)32)16-22-17-31(36-27(18)22)19(2)9-10-25-29(7)13-12-26(35-21(4)33)28(5,6)24(29)11-14-30(25,31)8/h15-16,19,24-26H,9-14,17H2,1-8H3/t19-,24-,25+,26-,29+,30-,31-/m0/s1 |
| InChI Key | ISRQFIPAMDLIMC-PKDVRSMXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H44O5 |
| Molecular Weight | 496.70 g/mol |
| Exact Mass | 496.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 6.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(2S,4aR,4bR,7S,8S,8aS,10aR)-5'-acetyloxy-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9192d160-8631-11ee-8898-97eb50d4bbae.jpg "2D Structure of [(2S,4aR,4bR,7S,8S,8aS,10aR)-5'-acetyloxy-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | - | 0.5514 | 55.14% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8133 | 81.33% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.8359 | 83.59% |
| OATP1B3 inhibitior | + | 0.9352 | 93.52% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9729 | 97.29% |
| P-glycoprotein inhibitior | + | 0.8354 | 83.54% |
| P-glycoprotein substrate | - | 0.7081 | 70.81% |
| CYP3A4 substrate | + | 0.7063 | 70.63% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.7626 | 76.26% |
| CYP3A4 inhibition | - | 0.6603 | 66.03% |
| CYP2C9 inhibition | - | 0.5704 | 57.04% |
| CYP2C19 inhibition | - | 0.5138 | 51.38% |
| CYP2D6 inhibition | - | 0.9291 | 92.91% |
| CYP1A2 inhibition | - | 0.6404 | 64.04% |
| CYP2C8 inhibition | + | 0.5731 | 57.31% |
| CYP inhibitory promiscuity | - | 0.8210 | 82.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6350 | 63.50% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9048 | 90.48% |
| Skin irritation | - | 0.6995 | 69.95% |
| Skin corrosion | - | 0.9157 | 91.57% |
| Ames mutagenesis | - | 0.7154 | 71.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7249 | 72.49% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.7341 | 73.41% |
| skin sensitisation | - | 0.8819 | 88.19% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6868 | 68.68% |
| Acute Oral Toxicity (c) | III | 0.4762 | 47.62% |
| Estrogen receptor binding | + | 0.8302 | 83.02% |
| Androgen receptor binding | + | 0.7403 | 74.03% |
| Thyroid receptor binding | + | 0.5795 | 57.95% |
| Glucocorticoid receptor binding | + | 0.8119 | 81.19% |
| Aromatase binding | + | 0.8046 | 80.46% |
| PPAR gamma | + | 0.7454 | 74.54% |
| Honey bee toxicity | - | 0.5920 | 59.20% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.12% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.67% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.21% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.85% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.67% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.01% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.26% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.12% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.10% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.86% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.36% | 91.19% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.23% | 97.53% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.92% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.59% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 82.53% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.41% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.19% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.90% | 93.18% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.67% | 92.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.20% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162950355 |
| LOTUS | LTS0066179 |
| wikiData | Q105119770 |