Oligoporin B
| Internal ID | ee04a20c-4491-4abc-bbd5-a444f1856352 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (Z,6R)-6-[(3R,5R,10S,12R,13R,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | CC(CCC=C(C)C(=O)O)C1CCC2(C1(C(C=C3C2=CCC4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)C |
| SMILES (Isomeric) | C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1([C@@H](C=C3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C |
| InChI | InChI=1S/C36H56O9/c1-19(9-8-10-20(2)31(42)43)21-13-16-35(6)22-11-12-25-33(3,4)26(38)14-15-34(25,5)23(22)17-27(36(21,35)7)45-32-30(41)29(40)28(39)24(18-37)44-32/h10-11,17,19,21,24-30,32,37-41H,8-9,12-16,18H2,1-7H3,(H,42,43)/b20-10-/t19-,21-,24-,25+,26-,27-,28-,29+,30-,32+,34-,35+,36+/m1/s1 |
| InChI Key | HYENOYNGIQMHMH-BGUZYTSYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H56O9 |
| Molecular Weight | 632.80 g/mol |
| Exact Mass | 632.39243336 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.11 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| CHEMBL246117 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9026 | 90.26% |
| Caco-2 | - | 0.8352 | 83.52% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8474 | 84.74% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.8193 | 81.93% |
| OATP1B3 inhibitior | - | 0.2724 | 27.24% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6568 | 65.68% |
| BSEP inhibitior | + | 0.8431 | 84.31% |
| P-glycoprotein inhibitior | + | 0.7375 | 73.75% |
| P-glycoprotein substrate | - | 0.5949 | 59.49% |
| CYP3A4 substrate | + | 0.6978 | 69.78% |
| CYP2C9 substrate | - | 0.8020 | 80.20% |
| CYP2D6 substrate | - | 0.8963 | 89.63% |
| CYP3A4 inhibition | - | 0.8752 | 87.52% |
| CYP2C9 inhibition | - | 0.8084 | 80.84% |
| CYP2C19 inhibition | - | 0.9022 | 90.22% |
| CYP2D6 inhibition | - | 0.9331 | 93.31% |
| CYP1A2 inhibition | - | 0.8266 | 82.66% |
| CYP2C8 inhibition | + | 0.5888 | 58.88% |
| CYP inhibitory promiscuity | - | 0.9107 | 91.07% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6947 | 69.47% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9305 | 93.05% |
| Skin irritation | + | 0.5185 | 51.85% |
| Skin corrosion | - | 0.9448 | 94.48% |
| Ames mutagenesis | - | 0.7651 | 76.51% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7358 | 73.58% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.7530 | 75.30% |
| skin sensitisation | - | 0.9059 | 90.59% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6589 | 65.89% |
| Acute Oral Toxicity (c) | III | 0.6684 | 66.84% |
| Estrogen receptor binding | + | 0.7119 | 71.19% |
| Androgen receptor binding | + | 0.7506 | 75.06% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7027 | 70.27% |
| Aromatase binding | + | 0.7201 | 72.01% |
| PPAR gamma | + | 0.6885 | 68.85% |
| Honey bee toxicity | - | 0.7050 | 70.50% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6255 | 62.55% |
| Fish aquatic toxicity | + | 0.9645 | 96.45% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.01% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.77% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.54% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.93% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.64% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.04% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.72% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.60% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.73% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.29% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.10% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.02% | 95.93% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.86% | 97.36% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.83% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.87% | 94.73% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.72% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.68% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.62% | 96.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.40% | 93.04% |
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 | 44441264 |
| LOTUS | LTS0248986 |
| wikiData | Q105035274 |