(1R,3aS,5aR,5bR,7aR,11aS,11bR,12R,13aR,13bR)-12-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde
| Internal ID | 50369e2d-b2a8-40f3-a984-f7b4c7a79df0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,3aS,5aR,5bR,7aR,11aS,11bR,12R,13aR,13bR)-12-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O3/c1-18(2)19-8-13-30(17-31)15-14-28(6)20(24(19)30)16-21(32)25-27(5)11-10-23(33)26(3,4)22(27)9-12-29(25,28)7/h17,19-22,24-25,32H,1,8-16H2,2-7H3/t19-,20+,21+,22-,24+,25+,27-,28+,29+,30+/m0/s1 |
| InChI Key | XYJZRWCTECUSEM-LEUTYMTJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O3 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.38 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1R,3aS,5aR,5bR,7aR,11aS,11bR,12R,13aR,13bR)-12-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/471a7750-8603-11ee-82c5-8bb4b15fac06.jpg "2D Structure of (1R,3aS,5aR,5bR,7aR,11aS,11bR,12R,13aR,13bR)-12-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | - | 0.5964 | 59.64% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7603 | 76.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8074 | 80.74% |
| OATP1B3 inhibitior | - | 0.2303 | 23.03% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9535 | 95.35% |
| P-glycoprotein inhibitior | - | 0.6936 | 69.36% |
| P-glycoprotein substrate | - | 0.6113 | 61.13% |
| CYP3A4 substrate | + | 0.6656 | 66.56% |
| CYP2C9 substrate | - | 0.8348 | 83.48% |
| CYP2D6 substrate | - | 0.7785 | 77.85% |
| CYP3A4 inhibition | - | 0.7622 | 76.22% |
| CYP2C9 inhibition | - | 0.8461 | 84.61% |
| CYP2C19 inhibition | - | 0.8684 | 86.84% |
| CYP2D6 inhibition | - | 0.9510 | 95.10% |
| CYP1A2 inhibition | - | 0.9229 | 92.29% |
| CYP2C8 inhibition | + | 0.4764 | 47.64% |
| CYP inhibitory promiscuity | - | 0.8857 | 88.57% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5825 | 58.25% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.9366 | 93.66% |
| Skin irritation | + | 0.6922 | 69.22% |
| Skin corrosion | - | 0.9465 | 94.65% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7566 | 75.66% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.6482 | 64.82% |
| Acute Oral Toxicity (c) | III | 0.6459 | 64.59% |
| Estrogen receptor binding | + | 0.8153 | 81.53% |
| Androgen receptor binding | + | 0.7690 | 76.90% |
| Thyroid receptor binding | + | 0.5892 | 58.92% |
| Glucocorticoid receptor binding | + | 0.8274 | 82.74% |
| Aromatase binding | + | 0.7036 | 70.36% |
| PPAR gamma | + | 0.5465 | 54.65% |
| Honey bee toxicity | - | 0.7070 | 70.70% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 | 96.20% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.43% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.56% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.43% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.21% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.35% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.38% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.34% | 92.94% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.99% | 95.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.00% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.64% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.29% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.47% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.45% | 98.95% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.42% | 97.05% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.15% | 95.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.46% | 92.97% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.29% | 93.04% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.24% | 97.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.87% | 96.43% |
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 | 11363035 |
| LOTUS | LTS0245995 |
| wikiData | Q105344522 |