Triscutin B
| Internal ID | 535de172-ebcd-44ca-ace7-37a57f34aeb0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | trimethyl (2S,7R,10S,11R,12R,16R,19R,27R,29R,32S,35R,37R,38S,41R,46S,50R,53S,54R,56R,59S,62S,67S)-46-hydroxy-7,10,12,16,19,24,29,32,35,38,41,50,53,56,59,62,67,70-octadecamethyl-47-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.07,20.010,19.011,16.028,41.029,38.032,37.044,69.046,67.049,66.050,63.053,62.054,59]heptaconta-1(70),4(25),5,23,42,44(69),48,63,65-nonaene-12,35,56-tricarboxylate |
| SMILES (Canonical) | CC1=C2CCC3C(C2=CC4=C1OC5C(O4)C6=C(C7=C(C=C6C8(C5C9(CCC1(CCC(CC1C9(CC8)C)(C)C(=O)OC)C)C)C)OC1(C(=O)C=C2C(=CC=C4C2(CCC2(C4(CCC4(C2CC(CC4)(C)C(=O)OC)C)C)C)C)C1(O7)C)O)C)(CCC1(C3(CCC2(C1C(CCC2)(C)C(=O)OC)C)C)C)C |
| SMILES (Isomeric) | CC1=C2CCC3[C@](C2=CC4=C1O[C@H]5[C@@H](O4)C6=C(C7=C(C=C6[C@]8(C5[C@]9(CC[C@]1(CC[C@@](C[C@H]1[C@@]9(CC8)C)(C)C(=O)OC)C)C)C)O[C@@]1(C(=O)C=C2C(=CC=C4[C@]2(CC[C@@]2([C@@]4(CC[C@@]4([C@H]2C[C@](CC4)(C)C(=O)OC)C)C)C)C)[C@@]1(O7)C)O)C)(CC[C@@]1([C@@]3(CC[C@@]2([C@H]1[C@](CCC2)(C)C(=O)OC)C)C)C)C |
| InChI | InChI=1S/C90H122O12/c1-50-52-23-25-59-79(8,37-44-88(17)70-76(5,35-40-84(59,88)13)27-22-28-82(70,11)73(94)98-21)54(52)45-57-65(50)100-68-67(99-57)64-51(2)66-58(46-56(64)81(10)38-43-86(15)62-49-78(7,72(93)97-20)32-30-75(62,4)34-41-87(86,16)69(68)81)101-90(95)63(91)47-55-53(89(90,18)102-66)24-26-60-80(55,9)36-42-85(14)61-48-77(6,71(92)96-19)31-29-74(61,3)33-39-83(60,85)12/h24,26,45-47,59,61-62,67-70,95H,22-23,25,27-44,48-49H2,1-21H3/t59?,61-,62-,67+,68+,69?,70+,74-,75-,76-,77-,78-,79+,80+,81+,82-,83-,84-,85+,86+,87-,88+,89+,90-/m1/s1 |
| InChI Key | VFKOSISZXZVZSP-CKRKOYKFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C90H122O12 |
| Molecular Weight | 1395.90 g/mol |
| Exact Mass | 1394.89362932 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 21.40 |
| Atomic LogP (AlogP) | 19.25 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEMBL485849 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9777 | 97.77% |
| Caco-2 | - | 0.8552 | 85.52% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7839 | 78.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8310 | 83.10% |
| OATP1B3 inhibitior | + | 0.8920 | 89.20% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9864 | 98.64% |
| P-glycoprotein inhibitior | + | 0.7446 | 74.46% |
| P-glycoprotein substrate | + | 0.7895 | 78.95% |
| CYP3A4 substrate | + | 0.7611 | 76.11% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.8638 | 86.38% |
| CYP3A4 inhibition | - | 0.7876 | 78.76% |
| CYP2C9 inhibition | - | 0.8949 | 89.49% |
| CYP2C19 inhibition | - | 0.8079 | 80.79% |
| CYP2D6 inhibition | - | 0.9201 | 92.01% |
| CYP1A2 inhibition | + | 0.5351 | 53.51% |
| CYP2C8 inhibition | + | 0.8649 | 86.49% |
| CYP inhibitory promiscuity | - | 0.8845 | 88.45% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5757 | 57.57% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.8963 | 89.63% |
| Skin irritation | - | 0.6891 | 68.91% |
| Skin corrosion | - | 0.9427 | 94.27% |
| Ames mutagenesis | - | 0.5254 | 52.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7128 | 71.28% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5580 | 55.80% |
| skin sensitisation | - | 0.8406 | 84.06% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.9008 | 90.08% |
| Acute Oral Toxicity (c) | III | 0.3494 | 34.94% |
| Estrogen receptor binding | - | 0.5595 | 55.95% |
| Androgen receptor binding | + | 0.7782 | 77.82% |
| Thyroid receptor binding | + | 0.7496 | 74.96% |
| Glucocorticoid receptor binding | + | 0.8158 | 81.58% |
| Aromatase binding | + | 0.7566 | 75.66% |
| PPAR gamma | + | 0.8147 | 81.47% |
| Honey bee toxicity | - | 0.6357 | 63.57% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.92% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.97% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.48% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.42% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.79% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.53% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.60% | 92.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.17% | 82.69% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.99% | 93.99% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.77% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.82% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.62% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.57% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.57% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.57% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.58% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.38% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.57% | 98.75% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 85.43% | 95.34% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.36% | 95.50% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.19% | 94.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.07% | 100.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.56% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.27% | 89.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.84% | 82.38% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.67% | 89.67% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 82.26% | 91.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.83% | 85.14% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.64% | 97.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.94% | 93.03% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.69% | 80.33% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.67% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.41% | 95.89% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.31% | 97.50% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.26% | 93.40% |
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 | 44566345 |
| LOTUS | LTS0012490 |
| wikiData | Q105285342 |