3beta,17,20-Trihydroxy-5alpha-lanosta-7,9(11)-dien-18-oic acid gamma-lactone
| Internal ID | 2542ccfa-9280-45e1-b08e-193a9ca1c828 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 5,16-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O4/c1-19(2)9-8-14-28(7)30(33)18-17-27(6)21-10-11-22-25(3,4)23(31)13-15-26(22,5)20(21)12-16-29(27,30)24(32)34-28/h10,12,19,22-23,31,33H,8-9,11,13-18H2,1-7H3 |
| InChI Key | NDXCQFYDQPZSKS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O4 |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 6.11 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.6127 | 61.27% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7635 | 76.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8913 | 89.13% |
| OATP1B3 inhibitior | + | 0.8908 | 89.08% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6254 | 62.54% |
| P-glycoprotein inhibitior | - | 0.5095 | 50.95% |
| P-glycoprotein substrate | + | 0.5219 | 52.19% |
| CYP3A4 substrate | + | 0.7072 | 70.72% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8371 | 83.71% |
| CYP3A4 inhibition | - | 0.5532 | 55.32% |
| CYP2C9 inhibition | - | 0.8234 | 82.34% |
| CYP2C19 inhibition | - | 0.7851 | 78.51% |
| CYP2D6 inhibition | - | 0.9489 | 94.89% |
| CYP1A2 inhibition | - | 0.7834 | 78.34% |
| CYP2C8 inhibition | - | 0.5873 | 58.73% |
| CYP inhibitory promiscuity | - | 0.8447 | 84.47% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4695 | 46.95% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9132 | 91.32% |
| Skin irritation | + | 0.6933 | 69.33% |
| Skin corrosion | - | 0.9273 | 92.73% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4071 | 40.71% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5217 | 52.17% |
| skin sensitisation | - | 0.8114 | 81.14% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.5880 | 58.80% |
| Acute Oral Toxicity (c) | I | 0.5615 | 56.15% |
| Estrogen receptor binding | + | 0.7845 | 78.45% |
| Androgen receptor binding | + | 0.7365 | 73.65% |
| Thyroid receptor binding | + | 0.7820 | 78.20% |
| Glucocorticoid receptor binding | + | 0.7373 | 73.73% |
| Aromatase binding | + | 0.7203 | 72.03% |
| PPAR gamma | + | 0.6555 | 65.55% |
| Honey bee toxicity | - | 0.8755 | 87.55% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9918 | 99.18% |
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 | 97.46% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.64% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.82% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.36% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.62% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.75% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.87% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.82% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.34% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.15% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.98% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.06% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.04% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.42% | 90.08% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.13% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.69% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.02% | 93.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.82% | 93.99% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.04% | 93.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.51% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14019339 |
| LOTUS | LTS0025435 |
| wikiData | Q105177771 |