[(2S,4aS,4bR,5R,6R,6aR,10aR,10bR,12aR)-5-acetyloxy-2,4b,7,7,10a,12a-hexamethyl-1,4,8,12-tetraoxo-2-propanoyl-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromen-6-yl] acetate
| Internal ID | 8bcf9846-dcef-4ef8-bdf7-193aed85d71c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | [(2S,4aS,4bR,5R,6R,6aR,10aR,10bR,12aR)-5-acetyloxy-2,4b,7,7,10a,12a-hexamethyl-1,4,8,12-tetraoxo-2-propanoyl-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromen-6-yl] acetate |
| SMILES (Canonical) | CCC(=O)C1(C(=O)C2(C(C(=O)O1)C3(C(CC2=O)C4(CCC(=O)C(C4C(C3OC(=O)C)OC(=O)C)(C)C)C)C)C)C |
| SMILES (Isomeric) | CCC(=O)[C@]1(C(=O)[C@@]2([C@@H](C(=O)O1)[C@]3([C@H](CC2=O)[C@]4(CCC(=O)C([C@@H]4[C@H]([C@@H]3OC(=O)C)OC(=O)C)(C)C)C)C)C)C |
| InChI | InChI=1S/C30H40O10/c1-10-17(33)30(9)25(37)29(8)19(35)13-16-27(6)12-11-18(34)26(4,5)21(27)20(38-14(2)31)23(39-15(3)32)28(16,7)22(29)24(36)40-30/h16,20-23H,10-13H2,1-9H3/t16-,20-,21+,22+,23+,27-,28-,29+,30+/m1/s1 |
| InChI Key | CDKPISZELKSHEJ-IAOCGNOMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H40O10 |
| Molecular Weight | 560.60 g/mol |
| Exact Mass | 560.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.96 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(2S,4aS,4bR,5R,6R,6aR,10aR,10bR,12aR)-5-acetyloxy-2,4b,7,7,10a,12a-hexamethyl-1,4,8,12-tetraoxo-2-propanoyl-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromen-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c500f6e0-8550-11ee-a3d7-0976c0858f31.jpg "2D Structure of [(2S,4aS,4bR,5R,6R,6aR,10aR,10bR,12aR)-5-acetyloxy-2,4b,7,7,10a,12a-hexamethyl-1,4,8,12-tetraoxo-2-propanoyl-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromen-6-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9774 | 97.74% |
| Caco-2 | - | 0.7029 | 70.29% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6479 | 64.79% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8583 | 85.83% |
| OATP1B3 inhibitior | + | 0.9629 | 96.29% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8631 | 86.31% |
| P-glycoprotein inhibitior | + | 0.8410 | 84.10% |
| P-glycoprotein substrate | - | 0.5567 | 55.67% |
| CYP3A4 substrate | + | 0.6498 | 64.98% |
| CYP2C9 substrate | - | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.8542 | 85.42% |
| CYP3A4 inhibition | - | 0.7584 | 75.84% |
| CYP2C9 inhibition | - | 0.8885 | 88.85% |
| CYP2C19 inhibition | - | 0.7675 | 76.75% |
| CYP2D6 inhibition | - | 0.9606 | 96.06% |
| CYP1A2 inhibition | - | 0.8413 | 84.13% |
| CYP2C8 inhibition | + | 0.5388 | 53.88% |
| CYP inhibitory promiscuity | - | 0.9272 | 92.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7123 | 71.23% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.8766 | 87.66% |
| Skin irritation | - | 0.7143 | 71.43% |
| Skin corrosion | - | 0.9097 | 90.97% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4083 | 40.83% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8568 | 85.68% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6644 | 66.44% |
| Acute Oral Toxicity (c) | III | 0.6271 | 62.71% |
| Estrogen receptor binding | + | 0.8138 | 81.38% |
| Androgen receptor binding | + | 0.7218 | 72.18% |
| Thyroid receptor binding | + | 0.6362 | 63.62% |
| Glucocorticoid receptor binding | + | 0.7831 | 78.31% |
| Aromatase binding | + | 0.7234 | 72.34% |
| PPAR gamma | + | 0.7460 | 74.60% |
| Honey bee toxicity | - | 0.6979 | 69.79% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9826 | 98.26% |
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 | 96.90% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.50% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.09% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.84% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.49% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.60% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.32% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.99% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.01% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.79% | 97.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.74% | 85.30% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.68% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.67% | 92.62% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.50% | 89.50% |
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 | 163103646 |
| LOTUS | LTS0061321 |
| wikiData | Q104954558 |