Bacillistatin 2
| Internal ID | 58b56758-88be-4a0f-9389-98c416b74284 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18-bis[(2S)-butan-2-yl]-12,24,36-trimethyl-30-(2-methylpropyl)-3,9,15,21,27,33-hexa(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone |
| SMILES (Canonical) | CCC(C)C1C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O1)C(C)C)C)C(C)C)CC(C)C)C(C)C)C)C(C)C)C(C)CC)C(C)C)C)C(C)C |
| SMILES (Isomeric) | CC[C@H](C)[C@@H]1C(=O)N[C@@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O1)C(C)C)C)C(C)C)CC(C)C)C(C)C)C)C(C)C)[C@@H](C)CC)C(C)C)C)C(C)C |
| InChI | InChI=1S/C57H96N6O18/c1-22-32(17)44-50(68)62-39(27(7)8)53(71)77-34(19)46(64)58-41(29(11)12)55(73)79-37(24-25(3)4)49(67)61-38(26(5)6)52(70)76-35(20)47(65)59-42(30(13)14)56(74)80-45(33(18)23-2)51(69)63-40(28(9)10)54(72)78-36(21)48(66)60-43(31(15)16)57(75)81-44/h25-45H,22-24H2,1-21H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)/t32-,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44+,45+/m0/s1 |
| InChI Key | KVJGVUIUGIEWCD-RPUMXUQMSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C57H96N6O18 |
| Molecular Weight | 1153.40 g/mol |
| Exact Mass | 1152.67811023 g/mol |
| Topological Polar Surface Area (TPSA) | 332.00 Ų |
| XlogP | 10.20 |
| Atomic LogP (AlogP) | 3.51 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 12 |
| CHEMBL2448555 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7599 | 75.99% |
| Caco-2 | - | 0.8521 | 85.21% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6443 | 64.43% |
| OATP2B1 inhibitior | - | 0.5764 | 57.64% |
| OATP1B1 inhibitior | + | 0.8559 | 85.59% |
| OATP1B3 inhibitior | + | 0.9299 | 92.99% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9090 | 90.90% |
| P-glycoprotein inhibitior | + | 0.7549 | 75.49% |
| P-glycoprotein substrate | + | 0.5821 | 58.21% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.9303 | 93.03% |
| CYP2C9 inhibition | - | 0.8845 | 88.45% |
| CYP2C19 inhibition | - | 0.8584 | 85.84% |
| CYP2D6 inhibition | - | 0.9370 | 93.70% |
| CYP1A2 inhibition | - | 0.9345 | 93.45% |
| CYP2C8 inhibition | - | 0.8675 | 86.75% |
| CYP inhibitory promiscuity | - | 0.9597 | 95.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8550 | 85.50% |
| Carcinogenicity (trinary) | Non-required | 0.6420 | 64.20% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.8972 | 89.72% |
| Skin irritation | - | 0.8102 | 81.02% |
| Skin corrosion | - | 0.9377 | 93.77% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7129 | 71.29% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8802 | 88.02% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4755 | 47.55% |
| Acute Oral Toxicity (c) | I | 0.4309 | 43.09% |
| Estrogen receptor binding | + | 0.7693 | 76.93% |
| Androgen receptor binding | + | 0.7258 | 72.58% |
| Thyroid receptor binding | + | 0.5578 | 55.78% |
| Glucocorticoid receptor binding | + | 0.7074 | 70.74% |
| Aromatase binding | + | 0.6326 | 63.26% |
| PPAR gamma | + | 0.7298 | 72.98% |
| Honey bee toxicity | - | 0.8708 | 87.08% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.6172 | 61.72% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.09% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.83% | 98.95% |
| CHEMBL1949 | P62937 | Cyclophilin A | 91.50% | 98.57% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.62% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.99% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.14% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.58% | 97.79% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.14% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.81% | 96.47% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.65% | 93.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.90% | 97.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.83% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.65% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.48% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.46% | 94.75% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.01% | 98.03% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.49% | 98.59% |
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 | 45268830 |
| LOTUS | LTS0161584 |
| wikiData | Q77560706 |