Lucialdehyde A
| Internal ID | a9d25734-bb68-4186-8db8-576afd96ff5f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E,6R)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enal |
| SMILES (Canonical) | CC(CCC=C(C)C=O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C |
| SMILES (Isomeric) | C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C |
| InChI | InChI=1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,19,21-22,25-26,32H,8,10,12-13,15-18H2,1-7H3/b20-9+/t21-,22-,25+,26+,28-,29-,30+/m1/s1 |
| InChI Key | RMOSHOXMAZYZOK-AZIDVCJLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H46O2 |
| Molecular Weight | 438.70 g/mol |
| Exact Mass | 438.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 7.43 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 5alpha-lanosta-7,9(11),24-triene-3beta-hydroxy-26-al |
| (E,6R)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enal |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6247 | 62.47% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7532 | 75.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8696 | 86.96% |
| OATP1B3 inhibitior | + | 0.9598 | 95.98% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9789 | 97.89% |
| P-glycoprotein inhibitior | + | 0.7325 | 73.25% |
| P-glycoprotein substrate | - | 0.5458 | 54.58% |
| CYP3A4 substrate | + | 0.6559 | 65.59% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8355 | 83.55% |
| CYP3A4 inhibition | - | 0.8812 | 88.12% |
| CYP2C9 inhibition | - | 0.8992 | 89.92% |
| CYP2C19 inhibition | - | 0.7207 | 72.07% |
| CYP2D6 inhibition | - | 0.9541 | 95.41% |
| CYP1A2 inhibition | - | 0.9332 | 93.32% |
| CYP2C8 inhibition | - | 0.6765 | 67.65% |
| CYP inhibitory promiscuity | - | 0.7097 | 70.97% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5654 | 56.54% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.9628 | 96.28% |
| Skin irritation | + | 0.6455 | 64.55% |
| Skin corrosion | - | 0.9643 | 96.43% |
| Ames mutagenesis | - | 0.7244 | 72.44% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7830 | 78.30% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5237 | 52.37% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7438 | 74.38% |
| Acute Oral Toxicity (c) | III | 0.8265 | 82.65% |
| Estrogen receptor binding | + | 0.8058 | 80.58% |
| Androgen receptor binding | + | 0.7123 | 71.23% |
| Thyroid receptor binding | + | 0.7854 | 78.54% |
| Glucocorticoid receptor binding | + | 0.8609 | 86.09% |
| Aromatase binding | + | 0.7456 | 74.56% |
| PPAR gamma | + | 0.6788 | 67.88% |
| Honey bee toxicity | - | 0.7652 | 76.52% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9897 | 98.97% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.65% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.06% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.81% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.38% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.01% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.37% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.37% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.22% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.42% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.91% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.60% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.44% | 94.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.98% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.61% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11048424 |
| LOTUS | LTS0031534 |
| wikiData | Q77517322 |