(1,3-diacetyloxy-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-11-yl) acetate
| Internal ID | cf7d5677-870e-4c76-b110-5925ad3e9bc1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids |
| IUPAC Name | (1,3-diacetyloxy-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-11-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H40O7/c1-14(27)30-17-13-19-25(6)11-8-10-24(4,5)18(25)9-12-26(19,7)21-20(17)22(31-15(2)28)33-23(21)32-16(3)29/h17-23H,8-13H2,1-7H3 |
| InChI Key | IBLOMGVQDRSARZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O7 |
| Molecular Weight | 464.60 g/mol |
| Exact Mass | 464.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 4.61 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1,3-diacetyloxy-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-11-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/da2cabf0-8667-11ee-92cb-6d3f026e042e.jpg "2D Structure of (1,3-diacetyloxy-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-11-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | - | 0.5635 | 56.35% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6942 | 69.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8959 | 89.59% |
| OATP1B3 inhibitior | + | 0.9496 | 94.96% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8832 | 88.32% |
| P-glycoprotein inhibitior | + | 0.7139 | 71.39% |
| P-glycoprotein substrate | - | 0.9047 | 90.47% |
| CYP3A4 substrate | + | 0.6876 | 68.76% |
| CYP2C9 substrate | - | 0.7982 | 79.82% |
| CYP2D6 substrate | - | 0.8555 | 85.55% |
| CYP3A4 inhibition | - | 0.8636 | 86.36% |
| CYP2C9 inhibition | - | 0.6796 | 67.96% |
| CYP2C19 inhibition | - | 0.6134 | 61.34% |
| CYP2D6 inhibition | - | 0.9576 | 95.76% |
| CYP1A2 inhibition | - | 0.9100 | 91.00% |
| CYP2C8 inhibition | - | 0.6681 | 66.81% |
| CYP inhibitory promiscuity | - | 0.9523 | 95.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6544 | 65.44% |
| Eye corrosion | - | 0.9657 | 96.57% |
| Eye irritation | - | 0.8387 | 83.87% |
| Skin irritation | - | 0.6775 | 67.75% |
| Skin corrosion | - | 0.8339 | 83.39% |
| Ames mutagenesis | - | 0.6983 | 69.83% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6620 | 66.20% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8354 | 83.54% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6463 | 64.63% |
| Acute Oral Toxicity (c) | III | 0.7087 | 70.87% |
| Estrogen receptor binding | + | 0.8244 | 82.44% |
| Androgen receptor binding | + | 0.5413 | 54.13% |
| Thyroid receptor binding | + | 0.6150 | 61.50% |
| Glucocorticoid receptor binding | + | 0.6638 | 66.38% |
| Aromatase binding | + | 0.6916 | 69.16% |
| PPAR gamma | + | 0.8268 | 82.68% |
| Honey bee toxicity | - | 0.7698 | 76.98% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5855 | 58.55% |
| Fish aquatic toxicity | + | 0.9850 | 98.50% |
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 | 93.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.93% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.92% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.73% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.63% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.74% | 98.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.05% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.18% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.89% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.79% | 82.69% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.36% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.50% | 100.00% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 83.20% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.88% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.27% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.99% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.74% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14589183 |
| LOTUS | LTS0006942 |
| wikiData | Q105036567 |