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]-27-(1H-indol-3-ylmethyl)-3-(1H-indol-3-ylmethylidene)-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]propanoic acid
| Internal ID | e9886af2-3c4a-4eee-8b53-07c450524fce |
| 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]-27-(1H-indol-3-ylmethyl)-3-(1H-indol-3-ylmethylidene)-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]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C66H77N14O29P/c1-3-8-44-53(108-44)65(102)77-43(27-81)61(98)79-50-28(2)107-66(103)42(20-31-25-69-36-12-7-5-10-34(31)36)76-57(94)37(17-18-46(84)85)71-64(101)52(54(55(67)92)109-110(104,105)106)78-45(83)26-70-56(93)39(21-47(86)87)75-63(100)51(29-13-15-32(82)16-14-29)80-60(97)41(23-49(90)91)73-59(96)40(22-48(88)89)72-58(95)38(74-62(50)99)19-30-24-68-35-11-6-4-9-33(30)35/h4-7,9-16,20,24-25,28,37-41,43-44,50-54,68-69,81-82H,3,8,17-19,21-23,26-27H2,1-2H3,(H2,67,92)(H,70,93)(H,71,101)(H,72,95)(H,73,96)(H,74,99)(H,75,100)(H,76,94)(H,77,102)(H,78,83)(H,79,98)(H,80,97)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H2,104,105,106) |
| InChI Key | HDBCLPTUKVHJRE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C66H77N14O29P |
| Molecular Weight | 1561.40 g/mol |
| Exact Mass | 1560.47184947 g/mol |
| Topological Polar Surface Area (TPSA) | 690.00 Ų |
| XlogP | -4.50 |
| Atomic LogP (AlogP) | -5.34 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 22 |
| Rotatable Bonds | 24 |
| 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]-27-(1H-indol-3-ylmethyl)-3-(1H-indol-3-ylmethylidene)-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]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cd537690-85f2-11ee-9eb7-89f365a0ac17.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]-27-(1H-indol-3-ylmethyl)-3-(1H-indol-3-ylmethylidene)-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]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8515 | 85.15% |
| Caco-2 | - | 0.8630 | 86.30% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4168 | 41.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8131 | 81.31% |
| OATP1B3 inhibitior | + | 0.9348 | 93.48% |
| MATE1 inhibitior | - | 0.8409 | 84.09% |
| OCT2 inhibitior | - | 0.7599 | 75.99% |
| BSEP inhibitior | + | 0.9694 | 96.94% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.8565 | 85.65% |
| CYP3A4 substrate | + | 0.7549 | 75.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8572 | 85.72% |
| CYP3A4 inhibition | - | 0.6558 | 65.58% |
| CYP2C9 inhibition | - | 0.7560 | 75.60% |
| CYP2C19 inhibition | - | 0.7058 | 70.58% |
| CYP2D6 inhibition | - | 0.8458 | 84.58% |
| CYP1A2 inhibition | - | 0.7321 | 73.21% |
| CYP2C8 inhibition | + | 0.8438 | 84.38% |
| CYP inhibitory promiscuity | - | 0.6115 | 61.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5088 | 50.88% |
| Eye corrosion | - | 0.9785 | 97.85% |
| Eye irritation | - | 0.8957 | 89.57% |
| Skin irritation | - | 0.7581 | 75.81% |
| Skin corrosion | - | 0.9148 | 91.48% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7287 | 72.87% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5731 | 57.31% |
| skin sensitisation | - | 0.8326 | 83.26% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6124 | 61.24% |
| Acute Oral Toxicity (c) | III | 0.5407 | 54.07% |
| Estrogen receptor binding | + | 0.5695 | 56.95% |
| Androgen receptor binding | + | 0.7594 | 75.94% |
| Thyroid receptor binding | + | 0.7557 | 75.57% |
| Glucocorticoid receptor binding | + | 0.7899 | 78.99% |
| Aromatase binding | + | 0.7668 | 76.68% |
| PPAR gamma | + | 0.7438 | 74.38% |
| Honey bee toxicity | - | 0.6154 | 61.54% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9439 | 94.39% |
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 | 99.94% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.56% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.52% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 98.39% | 93.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.55% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 97.28% | 98.59% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 96.95% | 91.71% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.60% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.98% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.77% | 97.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 95.00% | 83.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.27% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.23% | 99.23% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 93.31% | 91.81% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.21% | 95.93% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.35% | 88.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.11% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.38% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.14% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.49% | 91.19% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 86.92% | 95.42% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.74% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.67% | 100.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.33% | 95.83% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.22% | 91.49% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 86.02% | 96.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.79% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.75% | 86.33% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.56% | 95.38% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 83.48% | 97.43% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.08% | 94.23% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 82.50% | 94.01% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 82.26% | 82.86% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.46% | 91.38% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.65% | 96.90% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.04% | 97.93% |
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 | 162865999 |
| LOTUS | LTS0262766 |
| wikiData | Q104167719 |