[(3bR,5aR,6S,9aR,9bR)-3b,6,9a-trimethyl-5,5a,7,8,9,9b,10,11-octahydro-4H-naphtho[2,1-e][2]benzofuran-6-yl]methyl acetate
| Internal ID | 132782db-0ae6-457a-a36a-42ac16133b7d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids |
| IUPAC Name | [(3bR,5aR,6S,9aR,9bR)-3b,6,9a-trimethyl-5,5a,7,8,9,9b,10,11-octahydro-4H-naphtho[2,1-e][2]benzofuran-6-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O3/c1-15(23)25-14-20(2)9-5-10-22(4)18(20)8-11-21(3)17-13-24-12-16(17)6-7-19(21)22/h12-13,18-19H,5-11,14H2,1-4H3/t18-,19-,20+,21-,22-/m0/s1 |
| InChI Key | PGTLDPKTOGVCIU-CUUWFGFTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H32O3 |
| Molecular Weight | 344.50 g/mol |
| Exact Mass | 344.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 39.40 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.27 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(3bR,5aR,6S,9aR,9bR)-3b,6,9a-trimethyl-5,5a,7,8,9,9b,10,11-octahydro-4H-naphtho[2,1-e][2]benzofuran-6-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/54b89570-8712-11ee-9ec0-f9f12d62ebc3.jpg "2D Structure of [(3bR,5aR,6S,9aR,9bR)-3b,6,9a-trimethyl-5,5a,7,8,9,9b,10,11-octahydro-4H-naphtho[2,1-e][2]benzofuran-6-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.7890 | 78.90% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6242 | 62.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8314 | 83.14% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8965 | 89.65% |
| P-glycoprotein inhibitior | - | 0.4309 | 43.09% |
| P-glycoprotein substrate | - | 0.8289 | 82.89% |
| CYP3A4 substrate | + | 0.6414 | 64.14% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.8169 | 81.69% |
| CYP3A4 inhibition | - | 0.7556 | 75.56% |
| CYP2C9 inhibition | + | 0.7259 | 72.59% |
| CYP2C19 inhibition | + | 0.7654 | 76.54% |
| CYP2D6 inhibition | - | 0.8146 | 81.46% |
| CYP1A2 inhibition | - | 0.6322 | 63.22% |
| CYP2C8 inhibition | + | 0.4717 | 47.17% |
| CYP inhibitory promiscuity | + | 0.6060 | 60.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5942 | 59.42% |
| Eye corrosion | - | 0.9607 | 96.07% |
| Eye irritation | - | 0.9367 | 93.67% |
| Skin irritation | - | 0.8599 | 85.99% |
| Skin corrosion | - | 0.9794 | 97.94% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7941 | 79.41% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8005 | 80.05% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5250 | 52.50% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8211 | 82.11% |
| Acute Oral Toxicity (c) | III | 0.6509 | 65.09% |
| Estrogen receptor binding | + | 0.8586 | 85.86% |
| Androgen receptor binding | + | 0.6198 | 61.98% |
| Thyroid receptor binding | + | 0.6334 | 63.34% |
| Glucocorticoid receptor binding | + | 0.8374 | 83.74% |
| Aromatase binding | + | 0.6759 | 67.59% |
| PPAR gamma | + | 0.6332 | 63.32% |
| Honey bee toxicity | - | 0.8237 | 82.37% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5911 | 59.11% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.17% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.90% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.31% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.26% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.38% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.95% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.92% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.56% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 83.82% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.92% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.33% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.63% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.27% | 92.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.02% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.16% | 95.71% |
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 | 11416660 |
| LOTUS | LTS0232264 |
| wikiData | Q105208691 |