methyl aeruginosate B
| Internal ID | 92433a38-56cf-436d-8992-c81b9d6e478c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 1-O-[(2R,10S,13R,14S,17R)-3-acetyloxy-17-[(2R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H62O10/c1-22(40)47-32-27(48-31(42)21-36(6,45)20-30(41)46-10)19-37(7)25-16-18-38(8)24(23-11-14-29(35(4,5)44)49-33(23)43)15-17-39(38,9)26(25)12-13-28(37)34(32,2)3/h16,23-24,26-29,32-33,43-45H,11-15,17-21H2,1-10H3/t23?,24-,26?,27-,28?,29-,32?,33-,36?,37-,38-,39+/m1/s1 |
| InChI Key | LDAUEXYCJUSXQA-VVDQJYJHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H62O10 |
| Molecular Weight | 690.90 g/mol |
| Exact Mass | 690.43429817 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.63 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9819 | 98.19% |
| Caco-2 | - | 0.8337 | 83.37% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8231 | 82.31% |
| OATP2B1 inhibitior | - | 0.7214 | 72.14% |
| OATP1B1 inhibitior | + | 0.8273 | 82.73% |
| OATP1B3 inhibitior | + | 0.8683 | 86.83% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8563 | 85.63% |
| P-glycoprotein inhibitior | + | 0.7964 | 79.64% |
| P-glycoprotein substrate | + | 0.5687 | 56.87% |
| CYP3A4 substrate | + | 0.7405 | 74.05% |
| CYP2C9 substrate | - | 0.8003 | 80.03% |
| CYP2D6 substrate | - | 0.8763 | 87.63% |
| CYP3A4 inhibition | - | 0.5979 | 59.79% |
| CYP2C9 inhibition | - | 0.7754 | 77.54% |
| CYP2C19 inhibition | - | 0.8414 | 84.14% |
| CYP2D6 inhibition | - | 0.9444 | 94.44% |
| CYP1A2 inhibition | - | 0.8408 | 84.08% |
| CYP2C8 inhibition | + | 0.7275 | 72.75% |
| CYP inhibitory promiscuity | - | 0.8791 | 87.91% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6327 | 63.27% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9153 | 91.53% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9368 | 93.68% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4867 | 48.67% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5031 | 50.31% |
| skin sensitisation | - | 0.8677 | 86.77% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8510 | 85.10% |
| Acute Oral Toxicity (c) | I | 0.7678 | 76.78% |
| Estrogen receptor binding | + | 0.7230 | 72.30% |
| Androgen receptor binding | + | 0.7488 | 74.88% |
| Thyroid receptor binding | - | 0.5207 | 52.07% |
| Glucocorticoid receptor binding | + | 0.7488 | 74.88% |
| Aromatase binding | + | 0.6840 | 68.40% |
| PPAR gamma | + | 0.7016 | 70.16% |
| Honey bee toxicity | - | 0.6515 | 65.15% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9834 | 98.34% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.81% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.77% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.47% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.24% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.24% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.40% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.63% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.45% | 97.28% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.83% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 88.64% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.31% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.20% | 94.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.74% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.10% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.39% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.05% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.44% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.49% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.07% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.33% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.31% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.18% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.04% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.86% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.77% | 95.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.44% | 89.05% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.36% | 91.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.01% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.13% | 90.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.58% | 97.36% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.44% | 95.38% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.21% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139586261 |
| LOTUS | LTS0040472 |
| wikiData | Q77502528 |