3-[30-(2-Amino-1-hydroxy-2-oxoethyl)-27-(butan-2-yl)-9-hexyl-6,33-bis(1-hydroxyethyl)-15,21-bis(1-hydroxy-2-methylpropyl)-18,26-dimethyl-3-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecaoxo-12-(propan-2-yl)octatriacontahydropyrrolo[1,2-a][1,4,7,10,13,16,19,22,25,28,31,34]dodecaazacyclohexatriacontin-24-yl]propanamide
| Internal ID | 87d6934d-87f0-4b84-8f22-3728db1872d5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 3-[6-(2-amino-1-hydroxy-2-oxoethyl)-9-butan-2-yl-27-hexyl-3,30-bis(1-hydroxyethyl)-15,21-bis(1-hydroxy-2-methylpropyl)-10,18-dimethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31,34-dodecazabicyclo[34.3.0]nonatriacontan-12-yl]propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C63H110N14O19/c1-16-18-19-20-22-36-53(86)70-41(29(5)6)56(89)74-44(48(81)30(7)8)58(91)66-33(12)52(85)73-45(49(82)31(9)10)59(92)68-37(24-25-40(64)80)62(95)76(15)47(32(11)17-2)61(94)75-46(50(83)51(65)84)60(93)72-43(35(14)79)63(96)77-26-21-23-39(77)55(88)69-38(27-28(3)4)54(87)71-42(34(13)78)57(90)67-36/h28-39,41-50,78-79,81-83H,16-27H2,1-15H3,(H2,64,80)(H2,65,84)(H,66,91)(H,67,90)(H,68,92)(H,69,88)(H,70,86)(H,71,87)(H,72,93)(H,73,85)(H,74,89)(H,75,94) |
| InChI Key | YAHAJTYFWXJYRD-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C63H110N14O19 |
| Molecular Weight | 1367.60 g/mol |
| Exact Mass | 1366.80716733 g/mol |
| Topological Polar Surface Area (TPSA) | 519.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | -4.69 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 17 |
| Rotatable Bonds | 21 |
| DTXSID601319543 |
![2D Structure of 3-[30-(2-Amino-1-hydroxy-2-oxoethyl)-27-(butan-2-yl)-9-hexyl-6,33-bis(1-hydroxyethyl)-15,21-bis(1-hydroxy-2-methylpropyl)-18,26-dimethyl-3-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecaoxo-12-(propan-2-yl)octatriacontahydropyrrolo[1,2-a][1,4,7,10,13,16,19,22,25,28,31,34]dodecaazacyclohexatriacontin-24-yl]propanamide](https://plantaedb.com/storage/docs/compounds/2023/11/laxaphycin-d.jpg "2D Structure of 3-[30-(2-Amino-1-hydroxy-2-oxoethyl)-27-(butan-2-yl)-9-hexyl-6,33-bis(1-hydroxyethyl)-15,21-bis(1-hydroxy-2-methylpropyl)-18,26-dimethyl-3-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecaoxo-12-(propan-2-yl)octatriacontahydropyrrolo[1,2-a][1,4,7,10,13,16,19,22,25,28,31,34]dodecaazacyclohexatriacontin-24-yl]propanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.8597 | 85.97% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.4221 | 42.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8137 | 81.37% |
| OATP1B3 inhibitior | + | 0.8803 | 88.03% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9112 | 91.12% |
| P-glycoprotein inhibitior | + | 0.7411 | 74.11% |
| P-glycoprotein substrate | + | 0.8808 | 88.08% |
| CYP3A4 substrate | + | 0.7196 | 71.96% |
| CYP2C9 substrate | - | 0.6033 | 60.33% |
| CYP2D6 substrate | - | 0.8122 | 81.22% |
| CYP3A4 inhibition | - | 0.9159 | 91.59% |
| CYP2C9 inhibition | - | 0.9051 | 90.51% |
| CYP2C19 inhibition | - | 0.9110 | 91.10% |
| CYP2D6 inhibition | - | 0.9391 | 93.91% |
| CYP1A2 inhibition | - | 0.9329 | 93.29% |
| CYP2C8 inhibition | + | 0.6817 | 68.17% |
| CYP inhibitory promiscuity | - | 0.9956 | 99.56% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6273 | 62.73% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.8960 | 89.60% |
| Skin irritation | - | 0.7777 | 77.77% |
| Skin corrosion | - | 0.9014 | 90.14% |
| Ames mutagenesis | - | 0.6837 | 68.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6596 | 65.96% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8808 | 88.08% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8110 | 81.10% |
| Acute Oral Toxicity (c) | III | 0.6888 | 68.88% |
| Estrogen receptor binding | + | 0.6952 | 69.52% |
| Androgen receptor binding | + | 0.7041 | 70.41% |
| Thyroid receptor binding | + | 0.5868 | 58.68% |
| Glucocorticoid receptor binding | + | 0.7074 | 70.74% |
| Aromatase binding | + | 0.7243 | 72.43% |
| PPAR gamma | + | 0.8025 | 80.25% |
| Honey bee toxicity | - | 0.7784 | 77.84% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5442 | 54.42% |
| Fish aquatic toxicity | - | 0.5454 | 54.54% |
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 | 99.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.25% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.72% | 97.25% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 98.60% | 90.24% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 96.38% | 91.81% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.71% | 90.08% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 94.78% | 96.31% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 94.59% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.40% | 94.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.27% | 96.47% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 94.05% | 82.38% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.02% | 97.64% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.99% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.85% | 97.09% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 93.54% | 94.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 93.13% | 95.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 92.92% | 95.50% |
| CHEMBL1949 | P62937 | Cyclophilin A | 92.19% | 98.57% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.01% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.13% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.04% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.71% | 99.17% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.46% | 94.66% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.06% | 95.89% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 89.68% | 97.47% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.26% | 93.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 88.96% | 94.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.14% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.65% | 95.56% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 87.47% | 96.11% |
| CHEMBL4071 | P08311 | Cathepsin G | 87.37% | 94.64% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.15% | 97.29% |
| CHEMBL3837 | P07711 | Cathepsin L | 86.86% | 96.61% |
| CHEMBL228 | P31645 | Serotonin transporter | 86.28% | 95.51% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.27% | 92.86% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.14% | 93.03% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.68% | 99.18% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.39% | 97.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.24% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.50% | 86.33% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.15% | 95.62% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.88% | 92.08% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.73% | 96.00% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 83.32% | 97.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.28% | 99.23% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.26% | 95.56% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.29% | 98.46% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.18% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.37% | 85.14% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.37% | 95.71% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 80.82% | 92.38% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.71% | 92.32% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 80.62% | 95.27% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.52% | 97.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.22% | 98.33% |
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 | 155802434 |
| LOTUS | LTS0145824 |
| wikiData | Q104203139 |