Lanosta-8-en-7-oxo-3beta-acetyloxy-11beta,24,25,26-tetrahydroxy
| Internal ID | dc0f95a5-08cf-44d1-a6d7-48023eae0fc7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,5R,10S,11S,13R,14R,17R)-11-hydroxy-4,4,10,13,14-pentamethyl-7-oxo-17-[(2R)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H52O7/c1-18(9-10-24(37)32(8,38)17-33)20-11-14-30(6)27-21(35)15-23-28(3,4)25(39-19(2)34)12-13-29(23,5)26(27)22(36)16-31(20,30)7/h18,20,22-25,33,36-38H,9-17H2,1-8H3/t18-,20-,22+,23+,24?,25+,29+,30+,31-,32?/m1/s1 |
| InChI Key | ATCQZFPOJSWSCB-JKPZYVNUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H52O7 |
| Molecular Weight | 548.70 g/mol |
| Exact Mass | 548.37130399 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.34 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9652 | 96.52% |
| Caco-2 | - | 0.7301 | 73.01% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8908 | 89.08% |
| OATP2B1 inhibitior | - | 0.5641 | 56.41% |
| OATP1B1 inhibitior | + | 0.8026 | 80.26% |
| OATP1B3 inhibitior | - | 0.2964 | 29.64% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6350 | 63.50% |
| BSEP inhibitior | + | 0.7551 | 75.51% |
| P-glycoprotein inhibitior | + | 0.5920 | 59.20% |
| P-glycoprotein substrate | + | 0.5672 | 56.72% |
| CYP3A4 substrate | + | 0.7093 | 70.93% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | - | 0.9075 | 90.75% |
| CYP3A4 inhibition | - | 0.8743 | 87.43% |
| CYP2C9 inhibition | - | 0.7414 | 74.14% |
| CYP2C19 inhibition | - | 0.9153 | 91.53% |
| CYP2D6 inhibition | - | 0.9486 | 94.86% |
| CYP1A2 inhibition | - | 0.9043 | 90.43% |
| CYP2C8 inhibition | + | 0.5146 | 51.46% |
| CYP inhibitory promiscuity | - | 0.9245 | 92.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7324 | 73.24% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9240 | 92.40% |
| Skin irritation | + | 0.5769 | 57.69% |
| Skin corrosion | - | 0.9525 | 95.25% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6434 | 64.34% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6723 | 67.23% |
| skin sensitisation | - | 0.9192 | 91.92% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5140 | 51.40% |
| Acute Oral Toxicity (c) | III | 0.7080 | 70.80% |
| Estrogen receptor binding | + | 0.6875 | 68.75% |
| Androgen receptor binding | + | 0.7586 | 75.86% |
| Thyroid receptor binding | + | 0.5131 | 51.31% |
| Glucocorticoid receptor binding | + | 0.6860 | 68.60% |
| Aromatase binding | + | 0.6966 | 69.66% |
| PPAR gamma | + | 0.5742 | 57.42% |
| Honey bee toxicity | - | 0.6082 | 60.82% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9924 | 99.24% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.03% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.80% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.67% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.06% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.26% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.36% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.48% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.29% | 82.69% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.96% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.81% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.80% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.51% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.22% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.13% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.24% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.12% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.73% | 95.56% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.62% | 94.78% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.15% | 93.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.73% | 98.03% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.72% | 96.77% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.72% | 91.07% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.27% | 96.90% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.19% | 89.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.09% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.95% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.25% | 92.78% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.15% | 91.03% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.51% | 82.50% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.19% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139585160 |
| LOTUS | LTS0143727 |
| wikiData | Q77384984 |