7beta,23xi-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid
| Internal ID | 450b86d6-5d84-4095-a407-9c7b0bd7783f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E)-4-hydroxy-6-[(5S,7R,10R,13S,14S,17S)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16-19,21,31-32H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10+/t16?,17?,18-,19+,21+,28+,29-,30+/m0/s1 |
| InChI Key | GYRZOSZQWPIJBT-IXLZPATDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H42O7 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | - | 0.6726 | 67.26% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8682 | 86.82% |
| OATP2B1 inhibitior | - | 0.7130 | 71.30% |
| OATP1B1 inhibitior | + | 0.8263 | 82.63% |
| OATP1B3 inhibitior | - | 0.2738 | 27.38% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6532 | 65.32% |
| BSEP inhibitior | + | 0.8399 | 83.99% |
| P-glycoprotein inhibitior | - | 0.4317 | 43.17% |
| P-glycoprotein substrate | + | 0.5207 | 52.07% |
| CYP3A4 substrate | + | 0.6543 | 65.43% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.9031 | 90.31% |
| CYP3A4 inhibition | - | 0.8399 | 83.99% |
| CYP2C9 inhibition | - | 0.9390 | 93.90% |
| CYP2C19 inhibition | - | 0.9786 | 97.86% |
| CYP2D6 inhibition | - | 0.9661 | 96.61% |
| CYP1A2 inhibition | - | 0.9735 | 97.35% |
| CYP2C8 inhibition | + | 0.5366 | 53.66% |
| CYP inhibitory promiscuity | - | 0.9231 | 92.31% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6951 | 69.51% |
| Eye corrosion | - | 0.9955 | 99.55% |
| Eye irritation | - | 0.9275 | 92.75% |
| Skin irritation | + | 0.6542 | 65.42% |
| Skin corrosion | - | 0.9586 | 95.86% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5759 | 57.59% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6592 | 65.92% |
| skin sensitisation | - | 0.6190 | 61.90% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8698 | 86.98% |
| Acute Oral Toxicity (c) | III | 0.4449 | 44.49% |
| Estrogen receptor binding | + | 0.6899 | 68.99% |
| Androgen receptor binding | + | 0.6813 | 68.13% |
| Thyroid receptor binding | + | 0.5891 | 58.91% |
| Glucocorticoid receptor binding | + | 0.8217 | 82.17% |
| Aromatase binding | + | 0.8064 | 80.64% |
| PPAR gamma | + | 0.5625 | 56.25% |
| Honey bee toxicity | - | 0.7166 | 71.66% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.18% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.56% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.26% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.19% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.93% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.04% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.00% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.67% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.75% | 85.30% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 86.48% | 88.84% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.23% | 99.23% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.17% | 85.31% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.74% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.87% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.16% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.41% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.29% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.70% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.44% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.38% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 81.02% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.52% | 93.56% |
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 | 139586157 |
| LOTUS | LTS0042754 |
| wikiData | Q77500195 |