[(3bS,6S,7R,8S,9aR)-7,8-diacetyloxy-3b-(acetyloxymethyl)-6,9a-dimethyl-5,5a,7,8,9,9b,10,11-octahydro-4H-naphtho[2,1-e][2]benzofuran-6-yl]methyl acetate
| Internal ID | a5a4b278-03f8-40e7-ad6c-183f67a7eb60 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids |
| IUPAC Name | [(3bS,6S,7R,8S,9aR)-7,8-diacetyloxy-3b-(acetyloxymethyl)-6,9a-dimethyl-5,5a,7,8,9,9b,10,11-octahydro-4H-naphtho[2,1-e][2]benzofuran-6-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(C2CCC3(C(C2(CC(C1OC(=O)C)OC(=O)C)C)CCC4=COC=C43)COC(=O)C)C |
| SMILES (Isomeric) | CC(=O)OC[C@]1([C@H]([C@H](C[C@]2(C1CC[C@@]3(C2CCC4=COC=C43)COC(=O)C)C)OC(=O)C)OC(=O)C)C |
| InChI | InChI=1S/C28H38O9/c1-16(29)34-14-27(6)23-9-10-28(15-35-17(2)30)21-13-33-12-20(21)7-8-24(28)26(23,5)11-22(36-18(3)31)25(27)37-19(4)32/h12-13,22-25H,7-11,14-15H2,1-6H3/t22-,23?,24?,25-,26-,27+,28+/m0/s1 |
| InChI Key | UZMPPMSWUGSOSN-VIHXTIAUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O9 |
| Molecular Weight | 518.60 g/mol |
| Exact Mass | 518.25158279 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.90 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(3bS,6S,7R,8S,9aR)-7,8-diacetyloxy-3b-(acetyloxymethyl)-6,9a-dimethyl-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/2023/11/397ac570-856f-11ee-8926-c93ab217ede7.jpg "2D Structure of [(3bS,6S,7R,8S,9aR)-7,8-diacetyloxy-3b-(acetyloxymethyl)-6,9a-dimethyl-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 | + | 0.9858 | 98.58% |
| Caco-2 | - | 0.6582 | 65.82% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7868 | 78.68% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8307 | 83.07% |
| OATP1B3 inhibitior | + | 0.9575 | 95.75% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9749 | 97.49% |
| P-glycoprotein inhibitior | + | 0.8668 | 86.68% |
| P-glycoprotein substrate | - | 0.7129 | 71.29% |
| CYP3A4 substrate | + | 0.6695 | 66.95% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.8169 | 81.69% |
| CYP3A4 inhibition | - | 0.7663 | 76.63% |
| CYP2C9 inhibition | - | 0.6568 | 65.68% |
| CYP2C19 inhibition | + | 0.5110 | 51.10% |
| CYP2D6 inhibition | - | 0.9556 | 95.56% |
| CYP1A2 inhibition | - | 0.8111 | 81.11% |
| CYP2C8 inhibition | + | 0.6186 | 61.86% |
| CYP inhibitory promiscuity | - | 0.7411 | 74.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5691 | 56.91% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.8912 | 89.12% |
| Skin irritation | - | 0.7894 | 78.94% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6754 | 67.54% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.7226 | 72.26% |
| skin sensitisation | - | 0.9164 | 91.64% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5669 | 56.69% |
| Acute Oral Toxicity (c) | III | 0.5237 | 52.37% |
| Estrogen receptor binding | + | 0.8643 | 86.43% |
| Androgen receptor binding | + | 0.6969 | 69.69% |
| Thyroid receptor binding | + | 0.5585 | 55.85% |
| Glucocorticoid receptor binding | + | 0.8343 | 83.43% |
| Aromatase binding | + | 0.7298 | 72.98% |
| PPAR gamma | + | 0.7278 | 72.78% |
| Honey bee toxicity | - | 0.7733 | 77.33% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5489 | 54.89% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 | 98.15% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.00% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.63% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.04% | 97.25% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 90.94% | 91.65% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.74% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.44% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.26% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.49% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 84.13% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.22% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.65% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.98% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.60% | 94.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.50% | 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 | 10577827 |
| LOTUS | LTS0212258 |
| wikiData | Q105282321 |