11-Oxo-lucidadiol
| Internal ID | fce4aa27-96f0-4c5d-8b88-b848a5dea6e1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione |
| SMILES (Canonical) | CC(CCC=C(C)CO)C1CCC2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C |
| SMILES (Isomeric) | C[C@H](CCC=C(C)CO)[C@H]1CC[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C |
| InChI | InChI=1S/C30H46O4/c1-18(17-31)9-8-10-19(2)20-11-14-29(6)26-21(32)15-23-27(3,4)24(34)12-13-28(23,5)25(26)22(33)16-30(20,29)7/h9,19-20,23-24,31,34H,8,10-17H2,1-7H3/t19-,20-,23+,24+,28+,29+,30-/m1/s1 |
| InChI Key | GUKOXUOJFUSHJH-OCBIZMEBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H46O4 |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.81 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| (3S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione |
| (3S,5R,10S,13R,14R,17R)-3-hydroxy-17-((2R)-7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta(a)phenanthrene-7,11-dione |
| RefChem:77994 |
| CHEBI:200148 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.5424 | 54.24% |
| Blood Brain Barrier | + | 0.6524 | 65.24% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8790 | 87.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8662 | 86.62% |
| OATP1B3 inhibitior | + | 0.9248 | 92.48% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.7248 | 72.48% |
| BSEP inhibitior | + | 0.8394 | 83.94% |
| P-glycoprotein inhibitior | + | 0.5910 | 59.10% |
| P-glycoprotein substrate | - | 0.6015 | 60.15% |
| CYP3A4 substrate | + | 0.6711 | 67.11% |
| CYP2C9 substrate | - | 0.8091 | 80.91% |
| CYP2D6 substrate | - | 0.8575 | 85.75% |
| CYP3A4 inhibition | - | 0.7622 | 76.22% |
| CYP2C9 inhibition | - | 0.8898 | 88.98% |
| CYP2C19 inhibition | - | 0.9599 | 95.99% |
| CYP2D6 inhibition | - | 0.9446 | 94.46% |
| CYP1A2 inhibition | - | 0.9532 | 95.32% |
| CYP2C8 inhibition | - | 0.7465 | 74.65% |
| CYP inhibitory promiscuity | - | 0.8357 | 83.57% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7118 | 71.18% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9491 | 94.91% |
| Skin irritation | + | 0.5659 | 56.59% |
| Skin corrosion | - | 0.9621 | 96.21% |
| Ames mutagenesis | - | 0.7181 | 71.81% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7661 | 76.61% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.7270 | 72.70% |
| skin sensitisation | - | 0.8379 | 83.79% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6626 | 66.26% |
| Acute Oral Toxicity (c) | III | 0.7942 | 79.42% |
| Estrogen receptor binding | + | 0.7219 | 72.19% |
| Androgen receptor binding | + | 0.7171 | 71.71% |
| Thyroid receptor binding | + | 0.7175 | 71.75% |
| Glucocorticoid receptor binding | + | 0.8533 | 85.33% |
| Aromatase binding | + | 0.8001 | 80.01% |
| PPAR gamma | + | 0.6286 | 62.86% |
| Honey bee toxicity | - | 0.7479 | 74.79% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9915 | 99.15% |
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 | 98.26% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.67% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.40% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.31% | 100.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 90.01% | 95.92% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.72% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.26% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.02% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.94% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.59% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.99% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.13% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.87% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.87% | 93.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.63% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.66% | 98.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.81% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.76% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.66% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.43% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.17% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583934 |
| LOTUS | LTS0124565 |
| wikiData | Q75069445 |