(5b-Formyl-8,8,11a,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1-yl) acetate
| Internal ID | 7af40be9-84da-464e-bc52-c5c5b963cf50 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | (5b-formyl-8,8,11a,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1-yl) acetate |
| SMILES (Canonical) | CC(=O)OC1C2C(=CO1)CCC3C2(CCC4C3(CCC5C4(CCCC5(C)C)C)C=O)C |
| SMILES (Isomeric) | CC(=O)OC1C2C(=CO1)CCC3C2(CCC4C3(CCC5C4(CCCC5(C)C)C)C=O)C |
| InChI | InChI=1S/C27H40O4/c1-17(29)31-23-22-18(15-30-23)7-8-20-26(22,5)13-9-21-25(4)12-6-11-24(2,3)19(25)10-14-27(20,21)16-28/h15-16,19-23H,6-14H2,1-5H3 |
| InChI Key | ALLBSDUYSQKVMA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O4 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 6.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (5b-Formyl-8,8,11a,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7dad0c90-8615-11ee-b0c4-8dd287b4199a.jpg "2D Structure of (5b-Formyl-8,8,11a,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | - | 0.5670 | 56.70% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6712 | 67.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8277 | 82.77% |
| OATP1B3 inhibitior | + | 0.8107 | 81.07% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9663 | 96.63% |
| P-glycoprotein inhibitior | + | 0.5793 | 57.93% |
| P-glycoprotein substrate | - | 0.7988 | 79.88% |
| CYP3A4 substrate | + | 0.6809 | 68.09% |
| CYP2C9 substrate | - | 0.7984 | 79.84% |
| CYP2D6 substrate | - | 0.8550 | 85.50% |
| CYP3A4 inhibition | - | 0.8125 | 81.25% |
| CYP2C9 inhibition | - | 0.5913 | 59.13% |
| CYP2C19 inhibition | - | 0.7146 | 71.46% |
| CYP2D6 inhibition | - | 0.9112 | 91.12% |
| CYP1A2 inhibition | - | 0.6008 | 60.08% |
| CYP2C8 inhibition | + | 0.7158 | 71.58% |
| CYP inhibitory promiscuity | - | 0.8036 | 80.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5724 | 57.24% |
| Eye corrosion | - | 0.9588 | 95.88% |
| Eye irritation | - | 0.9366 | 93.66% |
| Skin irritation | - | 0.6206 | 62.06% |
| Skin corrosion | - | 0.9210 | 92.10% |
| Ames mutagenesis | - | 0.6823 | 68.23% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8085 | 80.85% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5959 | 59.59% |
| skin sensitisation | - | 0.6850 | 68.50% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6477 | 64.77% |
| Acute Oral Toxicity (c) | III | 0.6946 | 69.46% |
| Estrogen receptor binding | + | 0.7639 | 76.39% |
| Androgen receptor binding | + | 0.6816 | 68.16% |
| Thyroid receptor binding | + | 0.5557 | 55.57% |
| Glucocorticoid receptor binding | + | 0.7544 | 75.44% |
| Aromatase binding | + | 0.6873 | 68.73% |
| PPAR gamma | + | 0.6060 | 60.60% |
| Honey bee toxicity | - | 0.8400 | 84.00% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5755 | 57.55% |
| 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 | 96.46% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.66% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.80% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.50% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.34% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 84.85% | 97.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.25% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.84% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.57% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.68% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.62% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.38% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.11% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73172362 |
| LOTUS | LTS0183023 |
| wikiData | Q104914189 |