CID 139587269
| Internal ID | 0ba026ee-671b-455c-ba93-5995fb87e5ac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-[(3R,5R,14R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate |
| SMILES (Canonical) | CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C(=O)OC5C(C(C(C(O5)CO)O)O)O)C |
| SMILES (Isomeric) | CC(=CCC[C@H](C1CC[C@@]2(C1(CCC3=C2CC[C@@H]4C3(CC[C@H](C4(C)C)OC(=O)C)C)C)C)C(=O)OC5C(C(C(C(O5)CO)O)O)O)C |
| InChI | InChI=1S/C38H60O9/c1-21(2)10-9-11-23(33(44)47-34-32(43)31(42)30(41)27(20-39)46-34)24-14-18-38(8)26-12-13-28-35(4,5)29(45-22(3)40)16-17-36(28,6)25(26)15-19-37(24,38)7/h10,23-24,27-32,34,39,41-43H,9,11-20H2,1-8H3/t23-,24?,27?,28+,29-,30?,31?,32?,34?,36?,37?,38+/m1/s1 |
| InChI Key | LVGXQNCCBAHXHL-VFYJUMGDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C38H60O9 |
| Molecular Weight | 660.90 g/mol |
| Exact Mass | 660.42373349 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.37 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8611 | 86.11% |
| Caco-2 | - | 0.8507 | 85.07% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8867 | 88.67% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | - | 0.4567 | 45.67% |
| OATP1B3 inhibitior | - | 0.2801 | 28.01% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5442 | 54.42% |
| BSEP inhibitior | + | 0.5913 | 59.13% |
| P-glycoprotein inhibitior | + | 0.7764 | 77.64% |
| P-glycoprotein substrate | - | 0.6886 | 68.86% |
| CYP3A4 substrate | + | 0.7113 | 71.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8657 | 86.57% |
| CYP3A4 inhibition | - | 0.8521 | 85.21% |
| CYP2C9 inhibition | - | 0.7826 | 78.26% |
| CYP2C19 inhibition | - | 0.9084 | 90.84% |
| CYP2D6 inhibition | - | 0.9443 | 94.43% |
| CYP1A2 inhibition | - | 0.7907 | 79.07% |
| CYP2C8 inhibition | + | 0.6271 | 62.71% |
| CYP inhibitory promiscuity | - | 0.8888 | 88.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6934 | 69.34% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9196 | 91.96% |
| Skin irritation | - | 0.5128 | 51.28% |
| Skin corrosion | - | 0.9417 | 94.17% |
| Ames mutagenesis | - | 0.6670 | 66.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4410 | 44.10% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.7595 | 75.95% |
| skin sensitisation | - | 0.9183 | 91.83% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5175 | 51.75% |
| Acute Oral Toxicity (c) | III | 0.7134 | 71.34% |
| Estrogen receptor binding | + | 0.6983 | 69.83% |
| Androgen receptor binding | + | 0.7680 | 76.80% |
| Thyroid receptor binding | - | 0.5398 | 53.98% |
| Glucocorticoid receptor binding | + | 0.7318 | 73.18% |
| Aromatase binding | + | 0.7044 | 70.44% |
| PPAR gamma | + | 0.6198 | 61.98% |
| Honey bee toxicity | - | 0.6524 | 65.24% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6255 | 62.55% |
| Fish aquatic toxicity | + | 0.9833 | 98.33% |
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 | 98.07% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.37% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.27% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.62% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.05% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.93% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.96% | 99.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.97% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.91% | 97.09% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.17% | 82.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.13% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.41% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.22% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.88% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.49% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.52% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.17% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.98% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.76% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.67% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.20% | 100.00% |
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 | 139587269 |
| LOTUS | LTS0120320 |
| wikiData | Q77561539 |