(1R,2S,4S,5R,6S,8R,9S,10S,12S,15S,16R,17S,20S,25R,26S,28S,30R,32R)-2,25,28,30-tetrahydroxy-4,17,18,22,32-pentamethyl-15-(2-methylpropyl)-7,27,35-trioxa-14-azaundecacyclo[28.6.1.01,33.02,28.05,29.05,32.06,10.08,29.09,26.012,16.012,20]heptatriaconta-18,21,33-triene-3,11,13,31,37-pentone
| Internal ID | 0b0060d8-82cf-47ff-b317-2af470c0e0c8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,2S,4S,5R,6S,8R,9S,10S,12S,15S,16R,17S,20S,25R,26S,28S,30R,32R)-2,25,28,30-tetrahydroxy-4,17,18,22,32-pentamethyl-15-(2-methylpropyl)-7,27,35-trioxa-14-azaundecacyclo[28.6.1.01,33.02,28.05,29.05,32.06,10.08,29.09,26.012,16.012,20]heptatriaconta-18,21,33-triene-3,11,13,31,37-pentone |
| SMILES (Canonical) | CC1C2C(NC(=O)C23C(C=C(CCC(C4C5C(C3=O)C6C78C(C(=O)C9(C23COC=C2C7(C(=O)C(C3=O)(C8(C5O6)C9(O4)O)O)C)O)C)O)C)C=C1C)CC(C)C |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](C=C(CC[C@H]([C@@H]4[C@H]5[C@H](C3=O)[C@H]6[C@]78[C@@H](C(=O)[C@]9([C@]23COC=C2[C@]7(C(=O)[C@@](C3=O)(C8([C@@H]5O6)[C@@]9(O4)O)O)C)O)C)O)C)C=C1C)CC(C)C |
| InChI | InChI=1S/C42H49NO12/c1-15(2)10-21-26-18(5)17(4)12-20-11-16(3)8-9-22(44)27-24-25(29(46)37(20,26)34(49)43-21)30-38-19(6)28(45)41(51)36-14-53-13-23(36)35(38,7)32(47)39(50,33(36)48)40(38,31(24)54-30)42(41,52)55-27/h11-13,15,18-22,24-27,30-31,44,50-52H,8-10,14H2,1-7H3,(H,43,49)/t18-,19-,20+,21+,22-,24-,25-,26+,27-,30+,31-,35+,36-,37+,38-,39-,40?,41-,42+/m1/s1 |
| InChI Key | PJHRZUSXSYCLII-CCGHASBNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C42H49NO12 |
| Molecular Weight | 759.80 g/mol |
| Exact Mass | 759.32547600 g/mol |
| Topological Polar Surface Area (TPSA) | 206.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | 0.86 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| CHEBI:219343 |
| (1R,2S,4S,5R,6S,8R,9S,10S,12S,15S,16R,17S,20S,25R,26S,28S,30R,32R)-2,25,28,30-tetrahydroxy-4,17,18,22,32-pentamethyl-15-(2-methylpropyl)-7,27,35-trioxa-14-azaundecacyclo[28.6.1.01,33.02,28.05,29.05,32.06,10.08,29.09,26.012,16.012,20]heptatriaconta-18,21,33-triene-3,11,13,31,37-pentone |
![2D Structure of (1R,2S,4S,5R,6S,8R,9S,10S,12S,15S,16R,17S,20S,25R,26S,28S,30R,32R)-2,25,28,30-tetrahydroxy-4,17,18,22,32-pentamethyl-15-(2-methylpropyl)-7,27,35-trioxa-14-azaundecacyclo[28.6.1.01,33.02,28.05,29.05,32.06,10.08,29.09,26.012,16.012,20]heptatriaconta-18,21,33-triene-3,11,13,31,37-pentone](https://plantaedb.com/storage/docs/compounds/2023/11/842b86c0-7f72-11ee-9ac2-41c347768e82.jpg "2D Structure of (1R,2S,4S,5R,6S,8R,9S,10S,12S,15S,16R,17S,20S,25R,26S,28S,30R,32R)-2,25,28,30-tetrahydroxy-4,17,18,22,32-pentamethyl-15-(2-methylpropyl)-7,27,35-trioxa-14-azaundecacyclo[28.6.1.01,33.02,28.05,29.05,32.06,10.08,29.09,26.012,16.012,20]heptatriaconta-18,21,33-triene-3,11,13,31,37-pentone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9044 | 90.44% |
| Caco-2 | - | 0.8487 | 84.87% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6431 | 64.31% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8307 | 83.07% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8768 | 87.68% |
| P-glycoprotein inhibitior | + | 0.7643 | 76.43% |
| P-glycoprotein substrate | + | 0.7939 | 79.39% |
| CYP3A4 substrate | + | 0.7298 | 72.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8659 | 86.59% |
| CYP3A4 inhibition | - | 0.9441 | 94.41% |
| CYP2C9 inhibition | - | 0.8438 | 84.38% |
| CYP2C19 inhibition | - | 0.8823 | 88.23% |
| CYP2D6 inhibition | - | 0.9509 | 95.09% |
| CYP1A2 inhibition | - | 0.8840 | 88.40% |
| CYP2C8 inhibition | + | 0.6997 | 69.97% |
| CYP inhibitory promiscuity | - | 0.8723 | 87.23% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.4714 | 47.14% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9085 | 90.85% |
| Skin irritation | - | 0.7010 | 70.10% |
| Skin corrosion | - | 0.9111 | 91.11% |
| Ames mutagenesis | + | 0.5084 | 50.84% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3985 | 39.85% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6468 | 64.68% |
| skin sensitisation | - | 0.8367 | 83.67% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.5821 | 58.21% |
| Acute Oral Toxicity (c) | III | 0.6155 | 61.55% |
| Estrogen receptor binding | + | 0.7657 | 76.57% |
| Androgen receptor binding | + | 0.7727 | 77.27% |
| Thyroid receptor binding | + | 0.5889 | 58.89% |
| Glucocorticoid receptor binding | + | 0.7696 | 76.96% |
| Aromatase binding | + | 0.6641 | 66.41% |
| PPAR gamma | + | 0.7764 | 77.64% |
| Honey bee toxicity | - | 0.7014 | 70.14% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8122 | 81.22% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.88% | 85.14% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.46% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.38% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.16% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.18% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.95% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.79% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.36% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.85% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.15% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.84% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.61% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.76% | 96.38% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.68% | 95.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.17% | 88.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.58% | 97.79% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.53% | 96.90% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.02% | 93.40% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.00% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.57% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.31% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.28% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.29% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.19% | 93.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.89% | 93.04% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.77% | 93.99% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.63% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.61% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.45% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.07% | 91.07% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.09% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591479 |
| LOTUS | LTS0050571 |
| wikiData | Q105209978 |