20(21)-Dehydrolucidenic acid A
| Internal ID | a5a33665-eea1-4d7f-8990-9726a8503562 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 11-oxosteroids |
| IUPAC Name | 4-[(5R,7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pent-4-enoic acid |
| SMILES (Canonical) | CC1(C2CC(C3=C(C2(CCC1=O)C)C(=O)CC4(C3(C(=O)CC4C(=C)CCC(=O)O)C)C)O)C |
| SMILES (Isomeric) | C[C@]12CCC(=O)C([C@@H]1C[C@@H](C3=C2C(=O)C[C@]4([C@]3(C(=O)C[C@@H]4C(=C)CCC(=O)O)C)C)O)(C)C |
| InChI | InChI=1S/C27H36O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h15-16,18,28H,1,7-13H2,2-6H3,(H,32,33)/t15-,16+,18+,25+,26-,27+/m1/s1 |
| InChI Key | APMICFQMLNFXRZ-LIFSRMHQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H36O6 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| Dehydrolucidenic acid A, 20(21)- |
| 852936-69-7 |
| HY-N3502 |
| AKOS032946062 |
| CS-0023665 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.5093 | 50.93% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8462 | 84.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8514 | 85.14% |
| OATP1B3 inhibitior | - | 0.4716 | 47.16% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6782 | 67.82% |
| BSEP inhibitior | + | 0.6708 | 67.08% |
| P-glycoprotein inhibitior | - | 0.5386 | 53.86% |
| P-glycoprotein substrate | - | 0.6303 | 63.03% |
| CYP3A4 substrate | + | 0.6470 | 64.70% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.9031 | 90.31% |
| CYP3A4 inhibition | - | 0.7929 | 79.29% |
| CYP2C9 inhibition | - | 0.9244 | 92.44% |
| CYP2C19 inhibition | - | 0.9668 | 96.68% |
| CYP2D6 inhibition | - | 0.9619 | 96.19% |
| CYP1A2 inhibition | - | 0.9647 | 96.47% |
| CYP2C8 inhibition | + | 0.5062 | 50.62% |
| CYP inhibitory promiscuity | - | 0.9292 | 92.92% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7100 | 71.00% |
| Eye corrosion | - | 0.9942 | 99.42% |
| Eye irritation | - | 0.9034 | 90.34% |
| Skin irritation | + | 0.6353 | 63.53% |
| Skin corrosion | - | 0.9509 | 95.09% |
| Ames mutagenesis | - | 0.7154 | 71.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4510 | 45.10% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6717 | 67.17% |
| skin sensitisation | - | 0.6219 | 62.19% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7986 | 79.86% |
| Acute Oral Toxicity (c) | I | 0.6261 | 62.61% |
| Estrogen receptor binding | + | 0.6863 | 68.63% |
| Androgen receptor binding | + | 0.6699 | 66.99% |
| Thyroid receptor binding | + | 0.6054 | 60.54% |
| Glucocorticoid receptor binding | + | 0.8338 | 83.38% |
| Aromatase binding | + | 0.7446 | 74.46% |
| PPAR gamma | + | 0.5396 | 53.96% |
| Honey bee toxicity | - | 0.7805 | 78.05% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.42% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.49% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.07% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.66% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.89% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.34% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.92% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.30% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.45% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.45% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.21% | 89.63% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.14% | 82.69% |
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 | 11340050 |
| LOTUS | LTS0151640 |
| wikiData | Q77564606 |