(4'-acetyloxy-2,4b,7',8,8,10a-hexamethyl-7-oxospiro[3,4,4a,5,6,8a,9,10-octahydro-2H-phenanthrene-1,2'-3H-1-benzofuran]-5'-yl) acetate
| Internal ID | 1d1d379c-596c-42d4-8e32-c54c13a47d6d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids |
| IUPAC Name | (4'-acetyloxy-2,4b,7',8,8,10a-hexamethyl-7-oxospiro[3,4,4a,5,6,8a,9,10-octahydro-2H-phenanthrene-1,2'-3H-1-benzofuran]-5'-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H42O6/c1-17-15-22(35-19(3)32)27(36-20(4)33)21-16-31(37-26(17)21)18(2)9-10-24-29(7)13-12-25(34)28(5,6)23(29)11-14-30(24,31)8/h15,18,23-24H,9-14,16H2,1-8H3 |
| InChI Key | ORDLKHPYSBKJCH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H42O6 |
| Molecular Weight | 510.70 g/mol |
| Exact Mass | 510.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.38 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (4'-acetyloxy-2,4b,7',8,8,10a-hexamethyl-7-oxospiro[3,4,4a,5,6,8a,9,10-octahydro-2H-phenanthrene-1,2'-3H-1-benzofuran]-5'-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cae18080-8562-11ee-9f27-3974046adf51.jpg "2D Structure of (4'-acetyloxy-2,4b,7',8,8,10a-hexamethyl-7-oxospiro[3,4,4a,5,6,8a,9,10-octahydro-2H-phenanthrene-1,2'-3H-1-benzofuran]-5'-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | - | 0.6220 | 62.20% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7800 | 78.00% |
| OATP2B1 inhibitior | - | 0.7168 | 71.68% |
| OATP1B1 inhibitior | + | 0.8768 | 87.68% |
| OATP1B3 inhibitior | + | 0.9175 | 91.75% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9837 | 98.37% |
| P-glycoprotein inhibitior | + | 0.8279 | 82.79% |
| P-glycoprotein substrate | - | 0.6833 | 68.33% |
| CYP3A4 substrate | + | 0.6783 | 67.83% |
| CYP2C9 substrate | - | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.7645 | 76.45% |
| CYP3A4 inhibition | - | 0.7377 | 73.77% |
| CYP2C9 inhibition | - | 0.6602 | 66.02% |
| CYP2C19 inhibition | - | 0.5358 | 53.58% |
| CYP2D6 inhibition | - | 0.9460 | 94.60% |
| CYP1A2 inhibition | + | 0.5387 | 53.87% |
| CYP2C8 inhibition | + | 0.6781 | 67.81% |
| CYP inhibitory promiscuity | - | 0.8500 | 85.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5925 | 59.25% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.8570 | 85.70% |
| Skin irritation | - | 0.7077 | 70.77% |
| Skin corrosion | - | 0.8993 | 89.93% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4118 | 41.18% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5948 | 59.48% |
| skin sensitisation | - | 0.8712 | 87.12% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7832 | 78.32% |
| Acute Oral Toxicity (c) | III | 0.4511 | 45.11% |
| Estrogen receptor binding | + | 0.8373 | 83.73% |
| Androgen receptor binding | + | 0.7678 | 76.78% |
| Thyroid receptor binding | + | 0.6191 | 61.91% |
| Glucocorticoid receptor binding | + | 0.8273 | 82.73% |
| Aromatase binding | + | 0.7859 | 78.59% |
| PPAR gamma | + | 0.6595 | 65.95% |
| Honey bee toxicity | - | 0.7151 | 71.51% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| 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 | 97.09% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.70% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.04% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.64% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.31% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.91% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.69% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.66% | 93.40% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.58% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.07% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.81% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.27% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.76% | 90.71% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.45% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.81% | 100.00% |
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 | 163076418 |
| LOTUS | LTS0046076 |
| wikiData | Q105197475 |