5alpha-Lanosta-8,24-diene-26,27-dihydroxy-3,7-dione
| Internal ID | 99a65969-c6f1-4430-a337-32921c205106 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,10S,13R,14R,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O4/c1-19(8-7-9-20(17-31)18-32)21-10-15-30(6)26-22(11-14-29(21,30)5)28(4)13-12-25(34)27(2,3)24(28)16-23(26)33/h9,19,21,24,31-32H,7-8,10-18H2,1-6H3/t19-,21-,24+,28-,29-,30+/m1/s1 |
| InChI Key | HZCCGGOBXSVZRJ-XRLJWPMHSA-N |
| Popularity | 3 references 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 | 5.20 |
| Atomic LogP (AlogP) | 5.81 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| BDBM50104766 |
| 5alpha-lanosta-8,24-diene-26,27-dihydroxy-3,7-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9813 | 98.13% |
| Caco-2 | - | 0.5178 | 51.78% |
| Blood Brain Barrier | + | 0.7635 | 76.35% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8530 | 85.30% |
| OATP2B1 inhibitior | - | 0.7247 | 72.47% |
| OATP1B1 inhibitior | + | 0.7862 | 78.62% |
| OATP1B3 inhibitior | + | 0.8434 | 84.34% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5303 | 53.03% |
| BSEP inhibitior | + | 0.8908 | 89.08% |
| P-glycoprotein inhibitior | + | 0.6368 | 63.68% |
| P-glycoprotein substrate | - | 0.6197 | 61.97% |
| CYP3A4 substrate | + | 0.6516 | 65.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8859 | 88.59% |
| CYP3A4 inhibition | - | 0.9179 | 91.79% |
| CYP2C9 inhibition | - | 0.8709 | 87.09% |
| CYP2C19 inhibition | - | 0.9196 | 91.96% |
| CYP2D6 inhibition | - | 0.9426 | 94.26% |
| CYP1A2 inhibition | - | 0.9128 | 91.28% |
| CYP2C8 inhibition | - | 0.6095 | 60.95% |
| CYP inhibitory promiscuity | - | 0.8573 | 85.73% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6893 | 68.93% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9374 | 93.74% |
| Skin irritation | - | 0.5712 | 57.12% |
| Skin corrosion | - | 0.9555 | 95.55% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6976 | 69.76% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.8545 | 85.45% |
| skin sensitisation | - | 0.8731 | 87.31% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6827 | 68.27% |
| Acute Oral Toxicity (c) | III | 0.7339 | 73.39% |
| Estrogen receptor binding | + | 0.7593 | 75.93% |
| Androgen receptor binding | + | 0.7136 | 71.36% |
| Thyroid receptor binding | + | 0.6630 | 66.30% |
| Glucocorticoid receptor binding | + | 0.7989 | 79.89% |
| Aromatase binding | + | 0.7649 | 76.49% |
| PPAR gamma | + | 0.6558 | 65.58% |
| Honey bee toxicity | - | 0.7961 | 79.61% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| 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 | 96.90% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.11% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.86% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.24% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.35% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.03% | 93.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.88% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.66% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.07% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.69% | 95.93% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.54% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.48% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.07% | 98.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.86% | 93.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.74% | 91.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.65% | 93.04% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.54% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.18% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.93% | 97.25% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.69% | 95.92% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 81.73% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.33% | 99.23% |
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 | 122182467 |
| LOTUS | LTS0144812 |
| wikiData | Q77504503 |