3-[9-(2-amino-2-oxo-1-phosphonooxyethyl)-15,21,24-tris(carboxymethyl)-18-(4-hydroxyphenyl)-30-[[3-hydroxy-2-[(3-propyloxirane-2-carbonyl)amino]propanoyl]amino]-3,27-bis(1H-indol-3-ylmethyl)-31-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid
| Internal ID | 4ca74c07-bce6-484b-b512-abc66a785673 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-[9-(2-amino-2-oxo-1-phosphonooxyethyl)-15,21,24-tris(carboxymethyl)-18-(4-hydroxyphenyl)-30-[[3-hydroxy-2-[(3-propyloxirane-2-carbonyl)amino]propanoyl]amino]-3,27-bis(1H-indol-3-ylmethyl)-31-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid |
| SMILES (Canonical) | CCCC1C(O1)C(=O)NC(CO)C(=O)NC2C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC3=CNC4=CC=CC=C43)CC(=O)O)CC(=O)O)C5=CC=C(C=C5)O)CC(=O)O)C(C(=O)N)OP(=O)(O)O)C(C)CC(=O)O)CC6=CNC7=CC=CC=C76)C |
| SMILES (Isomeric) | CCCC1C(O1)C(=O)NC(CO)C(=O)NC2C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC3=CNC4=CC=CC=C43)CC(=O)O)CC(=O)O)C5=CC=C(C=C5)O)CC(=O)O)C(C(=O)N)OP(=O)(O)O)C(C)CC(=O)O)CC6=CNC7=CC=CC=C76)C |
| InChI | InChI=1S/C67H81N14O29P/c1-4-9-44-54(109-44)66(103)77-43(27-82)61(98)80-51-29(3)108-67(104)42(20-32-25-70-37-13-8-6-11-35(32)37)76-62(99)50(28(2)18-46(85)86)79-65(102)53(55(56(68)93)110-111(105,106)107)78-45(84)26-71-57(94)39(21-47(87)88)75-64(101)52(30-14-16-33(83)17-15-30)81-60(97)41(23-49(91)92)73-59(96)40(22-48(89)90)72-58(95)38(74-63(51)100)19-31-24-69-36-12-7-5-10-34(31)36/h5-8,10-17,24-25,28-29,38-44,50-55,69-70,82-83H,4,9,18-23,26-27H2,1-3H3,(H2,68,93)(H,71,94)(H,72,95)(H,73,96)(H,74,100)(H,75,101)(H,76,99)(H,77,103)(H,78,84)(H,79,102)(H,80,98)(H,81,97)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H2,105,106,107) |
| InChI Key | WTMASHWTLVHXAV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C67H81N14O29P |
| Molecular Weight | 1577.40 g/mol |
| Exact Mass | 1576.50314960 g/mol |
| Topological Polar Surface Area (TPSA) | 690.00 Ų |
| XlogP | -4.20 |
| Atomic LogP (AlogP) | -5.52 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 22 |
| Rotatable Bonds | 25 |
| There are no found synonyms. |
![2D Structure of 3-[9-(2-amino-2-oxo-1-phosphonooxyethyl)-15,21,24-tris(carboxymethyl)-18-(4-hydroxyphenyl)-30-[[3-hydroxy-2-[(3-propyloxirane-2-carbonyl)amino]propanoyl]amino]-3,27-bis(1H-indol-3-ylmethyl)-31-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9eeb1030-8640-11ee-a55d-7950a2ce4850.jpg "2D Structure of 3-[9-(2-amino-2-oxo-1-phosphonooxyethyl)-15,21,24-tris(carboxymethyl)-18-(4-hydroxyphenyl)-30-[[3-hydroxy-2-[(3-propyloxirane-2-carbonyl)amino]propanoyl]amino]-3,27-bis(1H-indol-3-ylmethyl)-31-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7845 | 78.45% |
| Caco-2 | - | 0.8627 | 86.27% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.3068 | 30.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8168 | 81.68% |
| OATP1B3 inhibitior | + | 0.9332 | 93.32% |
| MATE1 inhibitior | - | 0.7809 | 78.09% |
| OCT2 inhibitior | - | 0.7349 | 73.49% |
| BSEP inhibitior | + | 0.9686 | 96.86% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8664 | 86.64% |
| CYP3A4 substrate | + | 0.7529 | 75.29% |
| CYP2C9 substrate | - | 0.7989 | 79.89% |
| CYP2D6 substrate | - | 0.8477 | 84.77% |
| CYP3A4 inhibition | - | 0.5062 | 50.62% |
| CYP2C9 inhibition | - | 0.7700 | 77.00% |
| CYP2C19 inhibition | - | 0.7376 | 73.76% |
| CYP2D6 inhibition | - | 0.8344 | 83.44% |
| CYP1A2 inhibition | - | 0.7640 | 76.40% |
| CYP2C8 inhibition | + | 0.8109 | 81.09% |
| CYP inhibitory promiscuity | - | 0.6393 | 63.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5473 | 54.73% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.8957 | 89.57% |
| Skin irritation | - | 0.7643 | 76.43% |
| Skin corrosion | - | 0.9189 | 91.89% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7247 | 72.47% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5231 | 52.31% |
| skin sensitisation | - | 0.8437 | 84.37% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6181 | 61.81% |
| Acute Oral Toxicity (c) | III | 0.5293 | 52.93% |
| Estrogen receptor binding | + | 0.5702 | 57.02% |
| Androgen receptor binding | + | 0.7668 | 76.68% |
| Thyroid receptor binding | + | 0.7595 | 75.95% |
| Glucocorticoid receptor binding | + | 0.7923 | 79.23% |
| Aromatase binding | + | 0.7674 | 76.74% |
| PPAR gamma | + | 0.7453 | 74.53% |
| Honey bee toxicity | - | 0.6209 | 62.09% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8722 | 87.22% |
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 | 99.67% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.30% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.01% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 97.60% | 91.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 97.29% | 98.59% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.04% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.92% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 96.74% | 93.10% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.59% | 97.64% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.53% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.59% | 89.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 92.94% | 83.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.27% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.16% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.86% | 97.14% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 91.50% | 97.43% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.42% | 91.81% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.60% | 88.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.29% | 97.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.95% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.85% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.29% | 95.93% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 86.17% | 96.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.65% | 99.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.53% | 95.83% |
| CHEMBL1949 | P62937 | Cyclophilin A | 84.78% | 98.57% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.68% | 95.71% |
| CHEMBL4071 | P08311 | Cathepsin G | 83.53% | 94.64% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.74% | 94.66% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.63% | 91.19% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.73% | 95.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.62% | 94.23% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.52% | 82.86% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.99% | 90.93% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.67% | 99.15% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 162816506 |
| LOTUS | LTS0242243 |
| wikiData | Q104200621 |