12alpha-Deoxoscalarin
| Internal ID | 29a150b3-e7a1-45d9-9f73-ac85b2d2c317 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | [(1R,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O4/c1-16(28)31-21-14-20-25(4)12-7-11-24(2,3)18(25)10-13-26(20,5)19-9-8-17-15-30-23(29)22(17)27(19,21)6/h8,18-23,29H,7,9-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,25-,26-,27+/m0/s1 |
| InChI Key | IDZDIJBVDDHIIM-XJYMFQQYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C27H42O4 |
| Molecular Weight | 430.60 g/mol |
| Exact Mass | 430.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.49 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEBI:67729 |
| 20-Deoxoscalarin |
| CHEMBL519577 |
| Q27136202 |
| [(1R,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.5625 | 56.25% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8801 | 88.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8613 | 86.13% |
| OATP1B3 inhibitior | + | 0.8914 | 89.14% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8939 | 89.39% |
| P-glycoprotein inhibitior | - | 0.4495 | 44.95% |
| P-glycoprotein substrate | - | 0.7663 | 76.63% |
| CYP3A4 substrate | + | 0.7025 | 70.25% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8685 | 86.85% |
| CYP3A4 inhibition | - | 0.7076 | 70.76% |
| CYP2C9 inhibition | - | 0.6742 | 67.42% |
| CYP2C19 inhibition | - | 0.7877 | 78.77% |
| CYP2D6 inhibition | - | 0.9153 | 91.53% |
| CYP1A2 inhibition | - | 0.6029 | 60.29% |
| CYP2C8 inhibition | + | 0.5517 | 55.17% |
| CYP inhibitory promiscuity | - | 0.7808 | 78.08% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5883 | 58.83% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9621 | 96.21% |
| Skin irritation | - | 0.5357 | 53.57% |
| Skin corrosion | - | 0.9490 | 94.90% |
| Ames mutagenesis | - | 0.6387 | 63.87% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7674 | 76.74% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8244 | 82.44% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5518 | 55.18% |
| Acute Oral Toxicity (c) | III | 0.6743 | 67.43% |
| Estrogen receptor binding | + | 0.8499 | 84.99% |
| Androgen receptor binding | + | 0.5980 | 59.80% |
| Thyroid receptor binding | + | 0.5459 | 54.59% |
| Glucocorticoid receptor binding | + | 0.7460 | 74.60% |
| Aromatase binding | + | 0.6797 | 67.97% |
| PPAR gamma | + | 0.6881 | 68.81% |
| Honey bee toxicity | - | 0.7162 | 71.62% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5455 | 54.55% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 | 97.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.55% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.27% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.64% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.73% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.47% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.51% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 86.34% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.07% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.37% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.50% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.24% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.38% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.03% | 92.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.83% | 82.69% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.58% | 98.10% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.43% | 97.14% |
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 | 21631391 |
| LOTUS | LTS0148825 |
| wikiData | Q27136202 |