Methyl Lucidenate N
| Internal ID | ceaa1c42-054f-4415-80a8-e7af8290b237 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (4R)-4-[(3S,5R,7S,10S,13R,14R,17R)-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]pentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h15-17,19-20,29,31H,8-14H2,1-7H3/t15-,16-,17+,19+,20+,26+,27-,28+/m1/s1 |
| InChI Key | IURJGJVSAQSDJJ-MDNRWGJGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H42O6 |
| Molecular Weight | 474.60 g/mol |
| Exact Mass | 474.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| Me lucidenate N |
| CHEMBL2337653 |
| CHEBI:189388 |
| AKOS040763074 |
| 1276655-49-2 |
| methyl (4R)-4-[(3S,5R,7S,10S,13R,14R,17R)-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]pentanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.4912 | 49.12% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8821 | 88.21% |
| OATP2B1 inhibitior | - | 0.7193 | 71.93% |
| OATP1B1 inhibitior | + | 0.8387 | 83.87% |
| OATP1B3 inhibitior | - | 0.4923 | 49.23% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7032 | 70.32% |
| BSEP inhibitior | + | 0.8656 | 86.56% |
| P-glycoprotein inhibitior | - | 0.4434 | 44.34% |
| P-glycoprotein substrate | + | 0.5117 | 51.17% |
| CYP3A4 substrate | + | 0.6842 | 68.42% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.9017 | 90.17% |
| CYP3A4 inhibition | - | 0.7944 | 79.44% |
| CYP2C9 inhibition | - | 0.7956 | 79.56% |
| CYP2C19 inhibition | - | 0.9175 | 91.75% |
| CYP2D6 inhibition | - | 0.9506 | 95.06% |
| CYP1A2 inhibition | - | 0.8854 | 88.54% |
| CYP2C8 inhibition | - | 0.5869 | 58.69% |
| CYP inhibitory promiscuity | - | 0.8416 | 84.16% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7114 | 71.14% |
| Eye corrosion | - | 0.9949 | 99.49% |
| Eye irritation | - | 0.9337 | 93.37% |
| Skin irritation | + | 0.5890 | 58.90% |
| Skin corrosion | - | 0.9618 | 96.18% |
| Ames mutagenesis | - | 0.7337 | 73.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3925 | 39.25% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7627 | 76.27% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.7314 | 73.14% |
| Acute Oral Toxicity (c) | III | 0.5525 | 55.25% |
| Estrogen receptor binding | + | 0.6812 | 68.12% |
| Androgen receptor binding | + | 0.7076 | 70.76% |
| Thyroid receptor binding | + | 0.6151 | 61.51% |
| Glucocorticoid receptor binding | + | 0.7908 | 79.08% |
| Aromatase binding | + | 0.7002 | 70.02% |
| PPAR gamma | + | 0.6105 | 61.05% |
| Honey bee toxicity | - | 0.6570 | 65.70% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 | 96.91% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.66% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.98% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.75% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.67% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.07% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.40% | 97.09% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 90.97% | 88.84% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.26% | 91.19% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.96% | 98.03% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.27% | 85.30% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.10% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.21% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.02% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.99% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.79% | 100.00% |
| CHEMBL240 | Q12809 | HERG | 87.74% | 89.76% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.17% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.71% | 92.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.69% | 93.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.38% | 94.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.60% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.03% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 82.19% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.01% | 93.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.92% | 96.90% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.07% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.84% | 99.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.11% | 94.00% |
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 | 71718315 |
| LOTUS | LTS0139259 |
| wikiData | Q77373346 |