CID 163082735
| Internal ID | 7be9f9e7-7055-4977-8963-17e098acb26f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H78N2O9/c1-26-45-40(62-52(26)14-12-46(3,4)64-52)19-32-30-11-10-28-16-35-37(23-48(28,6)31(30)20-41(59)50(32,45)8)56-36-17-29-18-39(58)44-33(49(29,7)24-38(36)55-35)21-42(60)51(9)34(44)22-43-54(51,61)27(2)53(63-43)15-13-47(5,25-57)65-53/h22,26-33,39-45,57-61H,10-21,23-25H2,1-9H3/t26-,27+,28-,29-,30-,31-,32+,33+,39-,40+,41-,42+,43-,44-,45-,47+,48+,49-,50+,51-,52-,53-,54+/m0/s1 |
| InChI Key | WYFPLVWQFAJCKF-QAMGQQSTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H78N2O9 |
| Molecular Weight | 899.20 g/mol |
| Exact Mass | 898.57073207 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 6.40 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9750 | 97.50% |
| Caco-2 | - | 0.8596 | 85.96% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4635 | 46.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8467 | 84.67% |
| OATP1B3 inhibitior | + | 0.9213 | 92.13% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9599 | 95.99% |
| P-glycoprotein inhibitior | + | 0.7534 | 75.34% |
| P-glycoprotein substrate | + | 0.7560 | 75.60% |
| CYP3A4 substrate | + | 0.7414 | 74.14% |
| CYP2C9 substrate | - | 0.8114 | 81.14% |
| CYP2D6 substrate | - | 0.8001 | 80.01% |
| CYP3A4 inhibition | - | 0.8266 | 82.66% |
| CYP2C9 inhibition | - | 0.8571 | 85.71% |
| CYP2C19 inhibition | - | 0.8615 | 86.15% |
| CYP2D6 inhibition | - | 0.8945 | 89.45% |
| CYP1A2 inhibition | - | 0.6233 | 62.33% |
| CYP2C8 inhibition | + | 0.7805 | 78.05% |
| CYP inhibitory promiscuity | - | 0.6767 | 67.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5230 | 52.30% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9039 | 90.39% |
| Skin irritation | - | 0.6908 | 69.08% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | - | 0.6416 | 64.16% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7241 | 72.41% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5425 | 54.25% |
| skin sensitisation | - | 0.8431 | 84.31% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7316 | 73.16% |
| Acute Oral Toxicity (c) | III | 0.6740 | 67.40% |
| Estrogen receptor binding | + | 0.8048 | 80.48% |
| Androgen receptor binding | + | 0.7749 | 77.49% |
| Thyroid receptor binding | + | 0.5639 | 56.39% |
| Glucocorticoid receptor binding | + | 0.7506 | 75.06% |
| Aromatase binding | + | 0.6529 | 65.29% |
| PPAR gamma | + | 0.8001 | 80.01% |
| Honey bee toxicity | - | 0.6705 | 67.05% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9030 | 90.30% |
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 | 96.96% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 94.18% | 86.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.14% | 89.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.72% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.25% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.15% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.46% | 96.43% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.30% | 94.80% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.93% | 97.79% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.90% | 96.90% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.49% | 98.46% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.39% | 96.39% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.24% | 92.62% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.67% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.44% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.11% | 90.17% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.90% | 100.00% |
| CHEMBL204 | P00734 | Thrombin | 80.95% | 96.01% |
| CHEMBL5028 | O14672 | ADAM10 | 80.88% | 97.50% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.79% | 98.05% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.55% | 95.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.24% | 95.89% |
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 | 163082735 |
| LOTUS | LTS0235964 |
| wikiData | Q105322164 |