12-Benzyl-6,18-di(butan-2-yl)-26-but-2-en-2-yl-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone
| Internal ID | bb6b915b-aaa3-435c-bfe4-e03a776ab230 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 12-benzyl-6,18-di(butan-2-yl)-26-but-2-en-2-yl-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H69N5O10/c1-14-26(4)37-43(56)49(12)32(10)45(58)59-38(27(5)15-2)30(8)35(51)23-22-29(7)44(57)60-39(28(6)16-3)40(53)46-31(9)41(54)50(13)34(24-33-20-18-17-19-21-33)42(55)48(11)25-36(52)47-37/h15,17-22,26,28,30-32,34-35,37-39,51H,14,16,23-25H2,1-13H3,(H,46,53)(H,47,52) |
| InChI Key | AEOXIHQSVQNFCU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H69N5O10 |
| Molecular Weight | 840.10 g/mol |
| Exact Mass | 839.50444341 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 3.58 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8208 | 82.08% |
| Caco-2 | - | 0.8504 | 85.04% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4031 | 40.31% |
| OATP2B1 inhibitior | + | 0.5715 | 57.15% |
| OATP1B1 inhibitior | + | 0.7972 | 79.72% |
| OATP1B3 inhibitior | + | 0.8715 | 87.15% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8329 | 83.29% |
| P-glycoprotein inhibitior | + | 0.7802 | 78.02% |
| P-glycoprotein substrate | + | 0.8134 | 81.34% |
| CYP3A4 substrate | + | 0.7036 | 70.36% |
| CYP2C9 substrate | - | 0.5736 | 57.36% |
| CYP2D6 substrate | - | 0.8836 | 88.36% |
| CYP3A4 inhibition | - | 0.8482 | 84.82% |
| CYP2C9 inhibition | - | 0.8927 | 89.27% |
| CYP2C19 inhibition | - | 0.8719 | 87.19% |
| CYP2D6 inhibition | - | 0.9135 | 91.35% |
| CYP1A2 inhibition | - | 0.8692 | 86.92% |
| CYP2C8 inhibition | + | 0.6037 | 60.37% |
| CYP inhibitory promiscuity | - | 0.9898 | 98.98% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5408 | 54.08% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9136 | 91.36% |
| Skin irritation | - | 0.7564 | 75.64% |
| Skin corrosion | - | 0.9307 | 93.07% |
| Ames mutagenesis | - | 0.5091 | 50.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7151 | 71.51% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8699 | 86.99% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8057 | 80.57% |
| Acute Oral Toxicity (c) | III | 0.6362 | 63.62% |
| Estrogen receptor binding | + | 0.8114 | 81.14% |
| Androgen receptor binding | + | 0.7370 | 73.70% |
| Thyroid receptor binding | + | 0.5708 | 57.08% |
| Glucocorticoid receptor binding | + | 0.7513 | 75.13% |
| Aromatase binding | + | 0.6219 | 62.19% |
| PPAR gamma | + | 0.7876 | 78.76% |
| Honey bee toxicity | - | 0.7487 | 74.87% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7954 | 79.54% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.53% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.56% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.69% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 95.09% | 93.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.15% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.68% | 94.73% |
| CHEMBL1949 | P62937 | Cyclophilin A | 91.64% | 98.57% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.52% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.30% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.73% | 90.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.78% | 90.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.36% | 95.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.80% | 93.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.16% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.81% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.19% | 96.47% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.17% | 97.64% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.65% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.89% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.51% | 90.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.54% | 98.59% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.66% | 91.71% |
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 | 75577027 |
| LOTUS | LTS0171793 |
| wikiData | Q103816052 |