12-Deacetoxyscalaradial
| Internal ID | ae69b7bb-4e3f-408e-9ad4-abe6a0ac57cf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | (1R,4aS,4bR,6aS,10aS,10bR,12aS)-4b,7,7,10a,12a-pentamethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1,2-dicarbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O2/c1-22(2)11-6-12-24(4)19(22)9-14-25(5)20-8-7-17(15-26)18(16-27)23(20,3)13-10-21(24)25/h7,15-16,18-21H,6,8-14H2,1-5H3/t18-,19-,20+,21+,23+,24-,25-/m0/s1 |
| InChI Key | QNKOIQITFODMFG-RNDOZLNUSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C25H38O2 |
| Molecular Weight | 370.60 g/mol |
| Exact Mass | 370.287180451 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 6.00 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 154554-90-2 |
| (-)-Scalarenedial |
| (-)-12-Deacetoxyscalaradial |
| CHEMBL472023 |
| DTXSID70935012 |
| CCG-257556 |
| D-Homoandrost-16-ene-17,17a-dicarboxaldehyde, 4,4,8-trimethyl-, (5alpha,17abeta)- |
| 1,2-Chrysenedicarboxaldehyde, 1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-4b,7,7,10a,12a-pentamethyl-, (1R,4aS,4bR,6aS,10aS,10bR,12aS)- |
| 1,2-Chrysenedicarboxaldehyde, 1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-4b,7,7,10a,12a-pentamethyl-, (1R-(1alpha,4abeta,4balpha,6abeta,10aalpha,10bbeta,12aalpha))- |
| 4b,7,7,10a,12a-Pentamethyl-1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysene-1,2-dicarbaldehyde |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.5893 | 58.93% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5082 | 50.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8342 | 83.42% |
| OATP1B3 inhibitior | + | 0.8314 | 83.14% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8985 | 89.85% |
| P-glycoprotein inhibitior | - | 0.4302 | 43.02% |
| P-glycoprotein substrate | - | 0.8855 | 88.55% |
| CYP3A4 substrate | + | 0.5987 | 59.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8679 | 86.79% |
| CYP3A4 inhibition | - | 0.8484 | 84.84% |
| CYP2C9 inhibition | - | 0.7153 | 71.53% |
| CYP2C19 inhibition | + | 0.5522 | 55.22% |
| CYP2D6 inhibition | - | 0.9412 | 94.12% |
| CYP1A2 inhibition | - | 0.8494 | 84.94% |
| CYP2C8 inhibition | - | 0.7499 | 74.99% |
| CYP inhibitory promiscuity | - | 0.6175 | 61.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5761 | 57.61% |
| Eye corrosion | - | 0.9775 | 97.75% |
| Eye irritation | - | 0.9509 | 95.09% |
| Skin irritation | - | 0.6040 | 60.40% |
| Skin corrosion | - | 0.9700 | 97.00% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7727 | 77.27% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6709 | 67.09% |
| skin sensitisation | + | 0.8445 | 84.45% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6342 | 63.42% |
| Acute Oral Toxicity (c) | III | 0.7284 | 72.84% |
| Estrogen receptor binding | + | 0.8776 | 87.76% |
| Androgen receptor binding | + | 0.5404 | 54.04% |
| Thyroid receptor binding | + | 0.7006 | 70.06% |
| Glucocorticoid receptor binding | + | 0.6884 | 68.84% |
| Aromatase binding | + | 0.6623 | 66.23% |
| PPAR gamma | + | 0.5822 | 58.22% |
| Honey bee toxicity | - | 0.8943 | 89.43% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.31% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.59% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.59% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.95% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.98% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.12% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.61% | 82.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.23% | 96.43% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 83.29% | 92.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.13% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.60% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.19% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.72% | 93.04% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 80.37% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9976453 |
| LOTUS | LTS0255958 |
| wikiData | Q82911012 |