Unk-DL-xiThr(1)-DL-Leu-DL-xiHyp-Sar-DL-Sar(Unk)-DL-Ser-DL-N(Me)Phg-(1)
| Internal ID | bd00a610-4edc-416b-970b-a487a901c435 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-hydroxy-N-[24-hydroxy-13-(hydroxymethyl)-7,11,17,20-tetramethyl-16-(3-methylbutan-2-yl)-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide |
| SMILES (Canonical) | CC1C(C(=O)NC(C(=O)N2CC(CC2C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)O1)C3=CC=CC=C3)C)CO)C(C)C(C)C)C)C)O)CC(C)C)NC(=O)C4=C(C=CC=N4)O |
| SMILES (Isomeric) | CC1C(C(=O)NC(C(=O)N2CC(CC2C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)O1)C3=CC=CC=C3)C)CO)C(C)C(C)C)C)C)O)CC(C)C)NC(=O)C4=C(C=CC=N4)O |
| InChI | InChI=1S/C44H62N8O12/c1-23(2)18-29-42(61)52-20-28(54)19-31(52)43(62)49(7)21-33(56)50(8)36(25(5)24(3)4)40(59)47-30(22-53)41(60)51(9)37(27-14-11-10-12-15-27)44(63)64-26(6)34(38(57)46-29)48-39(58)35-32(55)16-13-17-45-35/h10-17,23-26,28-31,34,36-37,53-55H,18-22H2,1-9H3,(H,46,57)(H,47,59)(H,48,58) |
| InChI Key | KDTSWOUKAXSMRA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H62N8O12 |
| Molecular Weight | 895.00 g/mol |
| Exact Mass | 894.44871944 g/mol |
| Topological Polar Surface Area (TPSA) | 268.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | -0.42 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5594 | 55.94% |
| Caco-2 | - | 0.8659 | 86.59% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5050 | 50.50% |
| OATP2B1 inhibitior | - | 0.5783 | 57.83% |
| OATP1B1 inhibitior | + | 0.8225 | 82.25% |
| OATP1B3 inhibitior | + | 0.9236 | 92.36% |
| MATE1 inhibitior | - | 0.7069 | 70.69% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8660 | 86.60% |
| P-glycoprotein inhibitior | + | 0.7506 | 75.06% |
| P-glycoprotein substrate | + | 0.8874 | 88.74% |
| CYP3A4 substrate | + | 0.7173 | 71.73% |
| CYP2C9 substrate | + | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8636 | 86.36% |
| CYP3A4 inhibition | - | 0.9169 | 91.69% |
| CYP2C9 inhibition | - | 0.8093 | 80.93% |
| CYP2C19 inhibition | - | 0.8319 | 83.19% |
| CYP2D6 inhibition | - | 0.8463 | 84.63% |
| CYP1A2 inhibition | - | 0.9278 | 92.78% |
| CYP2C8 inhibition | + | 0.7291 | 72.91% |
| CYP inhibitory promiscuity | - | 0.9317 | 93.17% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5903 | 59.03% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9101 | 91.01% |
| Skin irritation | - | 0.7912 | 79.12% |
| Skin corrosion | - | 0.9354 | 93.54% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4051 | 40.51% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6408 | 64.08% |
| skin sensitisation | - | 0.8788 | 87.88% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6311 | 63.11% |
| Acute Oral Toxicity (c) | III | 0.5640 | 56.40% |
| Estrogen receptor binding | + | 0.8322 | 83.22% |
| Androgen receptor binding | + | 0.7581 | 75.81% |
| Thyroid receptor binding | + | 0.5814 | 58.14% |
| Glucocorticoid receptor binding | + | 0.6938 | 69.38% |
| Aromatase binding | + | 0.5862 | 58.62% |
| PPAR gamma | + | 0.8076 | 80.76% |
| Honey bee toxicity | - | 0.6923 | 69.23% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8786 | 87.86% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.38% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.22% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.92% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.98% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.31% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.15% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.13% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.96% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.51% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.45% | 99.17% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.58% | 100.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.57% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.01% | 89.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.87% | 91.38% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.48% | 82.38% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 80.46% | 92.12% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.23% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76383938 |
| LOTUS | LTS0226133 |
| wikiData | Q104170192 |