Porwenin B
| Internal ID | 7146c959-4183-41ef-8fd9-00f2774ee0cd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,7R,8S,8aR)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-7,8-dimethyl-4-methylidene-2,3,5,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylate |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CCC(=CCO)CO)CCCC2=C)C(=O)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/CO)/CO)CCCC2=C)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| InChI | InChI=1S/C26H42O9/c1-15-7-11-26(24(33)35-23-22(32)21(31)20(30)18(14-29)34-23)16(2)5-4-6-19(26)25(15,3)10-8-17(13-28)9-12-27/h9,15,18-23,27-32H,2,4-8,10-14H2,1,3H3/b17-9-/t15-,18-,19-,20-,21+,22-,23+,25+,26-/m1/s1 |
| InChI Key | BUPXBDSZSIVFMU-VCRJQRCTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H42O9 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 0.80 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,7R,8S,8aR)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-7,8-dimethyl-4-methylidene-2,3,5,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6466 | 64.66% |
| Caco-2 | - | 0.8047 | 80.47% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8005 | 80.05% |
| OATP2B1 inhibitior | - | 0.7167 | 71.67% |
| OATP1B1 inhibitior | + | 0.7993 | 79.93% |
| OATP1B3 inhibitior | + | 0.8345 | 83.45% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7096 | 70.96% |
| BSEP inhibitior | - | 0.5813 | 58.13% |
| P-glycoprotein inhibitior | - | 0.5589 | 55.89% |
| P-glycoprotein substrate | - | 0.7361 | 73.61% |
| CYP3A4 substrate | + | 0.6861 | 68.61% |
| CYP2C9 substrate | - | 0.8050 | 80.50% |
| CYP2D6 substrate | - | 0.8436 | 84.36% |
| CYP3A4 inhibition | - | 0.8987 | 89.87% |
| CYP2C9 inhibition | - | 0.8884 | 88.84% |
| CYP2C19 inhibition | - | 0.8351 | 83.51% |
| CYP2D6 inhibition | - | 0.9316 | 93.16% |
| CYP1A2 inhibition | - | 0.7742 | 77.42% |
| CYP2C8 inhibition | + | 0.5534 | 55.34% |
| CYP inhibitory promiscuity | - | 0.9163 | 91.63% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7322 | 73.22% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9473 | 94.73% |
| Skin irritation | - | 0.6422 | 64.22% |
| Skin corrosion | - | 0.9497 | 94.97% |
| Ames mutagenesis | - | 0.6524 | 65.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6908 | 69.08% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7694 | 76.94% |
| skin sensitisation | - | 0.8905 | 89.05% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8335 | 83.35% |
| Acute Oral Toxicity (c) | III | 0.6132 | 61.32% |
| Estrogen receptor binding | + | 0.8090 | 80.90% |
| Androgen receptor binding | + | 0.6383 | 63.83% |
| Thyroid receptor binding | + | 0.5152 | 51.52% |
| Glucocorticoid receptor binding | + | 0.6457 | 64.57% |
| Aromatase binding | + | 0.6538 | 65.38% |
| PPAR gamma | - | 0.5112 | 51.12% |
| Honey bee toxicity | - | 0.7570 | 75.70% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7455 | 74.55% |
| Fish aquatic toxicity | + | 0.9754 | 97.54% |
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 | 98.62% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.48% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.61% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.73% | 98.95% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.42% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.13% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.87% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.74% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.50% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.93% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.62% | 92.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.60% | 91.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.95% | 95.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.52% | 97.93% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.73% | 86.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.59% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.48% | 96.21% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.43% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.00% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.62% | 89.00% |
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 | 11113824 |
| LOTUS | LTS0027444 |
| wikiData | Q104946246 |