Lucidenic acid P
| Internal ID | b7ee6d64-e0d0-45ad-9ccb-e3691e622f63 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4R)-4-[(3S,5R,7S,10S,12S,13R,14R,17R)-12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
| SMILES (Canonical) | CC(CCC(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)OC(=O)C)C)C |
| SMILES (Isomeric) | C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)OC(=O)C)C)C |
| InChI | InChI=1S/C29H42O8/c1-14(8-9-21(34)35)16-12-20(33)29(7)22-17(31)13-18-26(3,4)19(32)10-11-27(18,5)23(22)24(36)25(28(16,29)6)37-15(2)30/h14,16-19,25,31-32H,8-13H2,1-7H3,(H,34,35)/t14-,16-,17+,18+,19+,25-,27+,28+,29+/m1/s1 |
| InChI Key | QPEKELRREXLZJP-WGULIUFBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H42O8 |
| Molecular Weight | 518.60 g/mol |
| Exact Mass | 518.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.47 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| CHEMBL469283 |
| SCHEMBL6516774 |
| (4R)-4-[(3S,5R,7S,10S,12S,13R,14R,17R)-12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | - | 0.6843 | 68.43% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8814 | 88.14% |
| OATP2B1 inhibitior | - | 0.7178 | 71.78% |
| OATP1B1 inhibitior | + | 0.8444 | 84.44% |
| OATP1B3 inhibitior | - | 0.3808 | 38.08% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6782 | 67.82% |
| BSEP inhibitior | + | 0.6544 | 65.44% |
| P-glycoprotein inhibitior | + | 0.6272 | 62.72% |
| P-glycoprotein substrate | - | 0.5767 | 57.67% |
| CYP3A4 substrate | + | 0.6807 | 68.07% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.9072 | 90.72% |
| CYP3A4 inhibition | - | 0.7688 | 76.88% |
| CYP2C9 inhibition | - | 0.8409 | 84.09% |
| CYP2C19 inhibition | - | 0.8869 | 88.69% |
| CYP2D6 inhibition | - | 0.9448 | 94.48% |
| CYP1A2 inhibition | - | 0.9149 | 91.49% |
| CYP2C8 inhibition | - | 0.6069 | 60.69% |
| CYP inhibitory promiscuity | - | 0.8579 | 85.79% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7045 | 70.45% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9216 | 92.16% |
| Skin irritation | + | 0.7074 | 70.74% |
| Skin corrosion | - | 0.9560 | 95.60% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5408 | 54.08% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6842 | 68.42% |
| skin sensitisation | - | 0.7797 | 77.97% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7794 | 77.94% |
| Acute Oral Toxicity (c) | IV | 0.4454 | 44.54% |
| Estrogen receptor binding | + | 0.6095 | 60.95% |
| Androgen receptor binding | + | 0.7368 | 73.68% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7981 | 79.81% |
| Aromatase binding | + | 0.7619 | 76.19% |
| PPAR gamma | + | 0.6251 | 62.51% |
| Honey bee toxicity | - | 0.7010 | 70.10% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 | 97.61% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.17% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.68% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.13% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.69% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.57% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.04% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.21% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.20% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.14% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.89% | 83.82% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.82% | 98.10% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.93% | 97.25% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.61% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.14% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.04% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.90% | 93.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.99% | 94.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.97% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.64% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.22% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.25% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11203160 |
| LOTUS | LTS0024095 |
| wikiData | Q77381899 |