Streptodepsipeptide P11A
| Internal ID | b30353e4-4010-433c-af3e-f4e2ce9e7688 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6-ethyl-12,24,36-trimethyl-3,9,15,18,21,27,30,33-octa(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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H88N6O18/c1-21-33-45(63)57-34(22(2)3)48(66)72-31(19)43(61)55-38(26(10)11)52(70)76-41(29(16)17)47(65)59-36(24(6)7)50(68)74-32(20)44(62)56-39(27(12)13)53(71)77-40(28(14)15)46(64)58-35(23(4)5)49(67)73-30(18)42(60)54-37(25(8)9)51(69)75-33/h22-41H,21H2,1-20H3,(H,54,60)(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)/t30-,31-,32-,33+,34+,35+,36+,37-,38-,39-,40+,41+/m0/s1 |
| InChI Key | ZMGZZSSDOZLMJH-QPLOXEOZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C53H88N6O18 |
| Molecular Weight | 1097.30 g/mol |
| Exact Mass | 1096.61550998 g/mol |
| Topological Polar Surface Area (TPSA) | 332.00 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 2.10 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8488 | 84.88% |
| Caco-2 | - | 0.8478 | 84.78% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7050 | 70.50% |
| OATP2B1 inhibitior | + | 0.5673 | 56.73% |
| OATP1B1 inhibitior | + | 0.8871 | 88.71% |
| OATP1B3 inhibitior | + | 0.9316 | 93.16% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8586 | 85.86% |
| P-glycoprotein inhibitior | + | 0.7562 | 75.62% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | - | 0.5480 | 54.80% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.9537 | 95.37% |
| CYP2C9 inhibition | - | 0.9151 | 91.51% |
| CYP2C19 inhibition | - | 0.8983 | 89.83% |
| CYP2D6 inhibition | - | 0.9485 | 94.85% |
| CYP1A2 inhibition | - | 0.9385 | 93.85% |
| CYP2C8 inhibition | - | 0.9230 | 92.30% |
| CYP inhibitory promiscuity | - | 0.9766 | 97.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8150 | 81.50% |
| Carcinogenicity (trinary) | Non-required | 0.6542 | 65.42% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.8979 | 89.79% |
| Skin irritation | - | 0.8129 | 81.29% |
| Skin corrosion | - | 0.9431 | 94.31% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6699 | 66.99% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6552 | 65.52% |
| skin sensitisation | - | 0.8889 | 88.89% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6872 | 68.72% |
| Acute Oral Toxicity (c) | I | 0.5246 | 52.46% |
| Estrogen receptor binding | + | 0.7398 | 73.98% |
| Androgen receptor binding | + | 0.6704 | 67.04% |
| Thyroid receptor binding | + | 0.5685 | 56.85% |
| Glucocorticoid receptor binding | + | 0.6853 | 68.53% |
| Aromatase binding | + | 0.6231 | 62.31% |
| PPAR gamma | + | 0.6990 | 69.90% |
| Honey bee toxicity | - | 0.8732 | 87.32% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.8056 | 80.56% |
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 | 96.08% | 97.25% |
| CHEMBL1949 | P62937 | Cyclophilin A | 91.90% | 98.57% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.09% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.16% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.05% | 90.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.14% | 98.59% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.11% | 89.34% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.09% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.83% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.52% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.04% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.73% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.34% | 97.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.48% | 90.71% |
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 | 139590782 |
| LOTUS | LTS0181733 |
| wikiData | Q105379459 |