CID 57396921
| Internal ID | c3c7225a-26e7-478d-9ef3-a40773b2aa89 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17,19-20,25,33,36H,8-13H2,1-7H3,(H,37,38)/t14-,15?,17-,19+,20+,25-,28+,29+,30+/m1/s1 |
| InChI Key | BTYTWXWAFWKSTA-YBFNEQRTSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C30H42O8 |
| Molecular Weight | 530.60 g/mol |
| Exact Mass | 530.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| 105742-76-5 |
| HY-N2461 |
| AC-34461 |
| MS-29814 |
| CS-0022691 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | - | 0.6979 | 69.79% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8674 | 86.74% |
| OATP2B1 inhibitior | - | 0.5684 | 56.84% |
| OATP1B1 inhibitior | + | 0.9004 | 90.04% |
| OATP1B3 inhibitior | - | 0.2770 | 27.70% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | + | 0.6274 | 62.74% |
| P-glycoprotein inhibitior | + | 0.5920 | 59.20% |
| P-glycoprotein substrate | - | 0.6644 | 66.44% |
| CYP3A4 substrate | + | 0.6399 | 63.99% |
| CYP2C9 substrate | - | 0.7829 | 78.29% |
| CYP2D6 substrate | - | 0.8920 | 89.20% |
| CYP3A4 inhibition | - | 0.8166 | 81.66% |
| CYP2C9 inhibition | - | 0.9125 | 91.25% |
| CYP2C19 inhibition | - | 0.9201 | 92.01% |
| CYP2D6 inhibition | - | 0.9568 | 95.68% |
| CYP1A2 inhibition | - | 0.9535 | 95.35% |
| CYP2C8 inhibition | - | 0.7317 | 73.17% |
| CYP inhibitory promiscuity | - | 0.9056 | 90.56% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7014 | 70.14% |
| Eye corrosion | - | 0.9952 | 99.52% |
| Eye irritation | - | 0.9343 | 93.43% |
| Skin irritation | + | 0.7398 | 73.98% |
| Skin corrosion | - | 0.9499 | 94.99% |
| Ames mutagenesis | - | 0.6146 | 61.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4820 | 48.20% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6718 | 67.18% |
| skin sensitisation | - | 0.7226 | 72.26% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7656 | 76.56% |
| Acute Oral Toxicity (c) | III | 0.5315 | 53.15% |
| Estrogen receptor binding | + | 0.6468 | 64.68% |
| Androgen receptor binding | + | 0.7006 | 70.06% |
| Thyroid receptor binding | + | 0.5975 | 59.75% |
| Glucocorticoid receptor binding | + | 0.7940 | 79.40% |
| Aromatase binding | + | 0.7464 | 74.64% |
| PPAR gamma | + | 0.5884 | 58.84% |
| Honey bee toxicity | - | 0.8145 | 81.45% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6690 | 66.90% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.13% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.79% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.09% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.27% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.02% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.71% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.38% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.96% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.60% | 94.75% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.50% | 85.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.96% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.70% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.42% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.53% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.23% | 92.78% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.14% | 93.03% |
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 | 57396921 |
| LOTUS | LTS0167153 |
| wikiData | Q104945965 |