N-[(3S,6S,9S,15S,18R,24S)-3-(3-Amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
| Internal ID | aa8c83e2-9b06-4cf0-963d-1c7537ad00a4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | N-[(3S,6S,9S,15S,18R,24S)-3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H82N8O17/c1-6-25(2)19-26(3)13-11-9-7-8-10-12-14-37(66)53-32-21-35(64)47(72)57-49(74)41-42(67)27(4)23-59(41)51(76)39(34(63)22-36(52)65)55-48(73)40(44(69)43(68)29-15-17-30(61)18-16-29)56-46(71)33-20-31(62)24-58(33)50(75)38(28(5)60)54-45(32)70/h15-18,25-28,31-35,38-44,47,60-64,67-69,72H,6-14,19-24H2,1-5H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)/t25?,26?,27?,28?,31?,32-,33+,34?,35?,38+,39+,40+,41+,42?,43?,44?,47?/m1/s1 |
| InChI Key | DFQUSLQYURJBIT-VDWVOOJSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H82N8O17 |
| Molecular Weight | 1079.20 g/mol |
| Exact Mass | 1078.57979318 g/mol |
| Topological Polar Surface Area (TPSA) | 411.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | -3.10 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 20 |
| N-[(3S,6S,9S,15S,18R,24S)-3-(3-Amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide |
| L-671329 |
![2D Structure of N-[(3S,6S,9S,15S,18R,24S)-3-(3-Amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide](https://plantaedb.com/storage/docs/compounds/2023/11/cid-6918105.jpg "2D Structure of N-[(3S,6S,9S,15S,18R,24S)-3-(3-Amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6320 | 63.20% |
| Caco-2 | - | 0.8625 | 86.25% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.4003 | 40.03% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8110 | 81.10% |
| OATP1B3 inhibitior | + | 0.9206 | 92.06% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9091 | 90.91% |
| P-glycoprotein inhibitior | + | 0.7386 | 73.86% |
| P-glycoprotein substrate | + | 0.8839 | 88.39% |
| CYP3A4 substrate | + | 0.7285 | 72.85% |
| CYP2C9 substrate | - | 0.6142 | 61.42% |
| CYP2D6 substrate | - | 0.8115 | 81.15% |
| CYP3A4 inhibition | - | 0.9173 | 91.73% |
| CYP2C9 inhibition | - | 0.9384 | 93.84% |
| CYP2C19 inhibition | - | 0.9037 | 90.37% |
| CYP2D6 inhibition | - | 0.8859 | 88.59% |
| CYP1A2 inhibition | - | 0.9478 | 94.78% |
| CYP2C8 inhibition | + | 0.8607 | 86.07% |
| CYP inhibitory promiscuity | - | 0.9766 | 97.66% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6241 | 62.41% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.8982 | 89.82% |
| Skin irritation | - | 0.7729 | 77.29% |
| Skin corrosion | - | 0.9266 | 92.66% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6541 | 65.41% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.7425 | 74.25% |
| skin sensitisation | - | 0.8724 | 87.24% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6862 | 68.62% |
| Acute Oral Toxicity (c) | III | 0.6486 | 64.86% |
| Estrogen receptor binding | + | 0.7879 | 78.79% |
| Androgen receptor binding | + | 0.7269 | 72.69% |
| Thyroid receptor binding | + | 0.5696 | 56.96% |
| Glucocorticoid receptor binding | + | 0.6441 | 64.41% |
| Aromatase binding | + | 0.5836 | 58.36% |
| PPAR gamma | + | 0.7974 | 79.74% |
| Honey bee toxicity | - | 0.7297 | 72.97% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7814 | 78.14% |
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 | 99.63% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.56% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.89% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.74% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 97.22% | 97.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 96.65% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.63% | 99.17% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 94.18% | 95.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.78% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.70% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.52% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.17% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.56% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.07% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.25% | 89.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.97% | 90.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.28% | 98.59% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.23% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.54% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.45% | 90.17% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 86.29% | 95.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.57% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.82% | 93.56% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 84.66% | 96.11% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.04% | 97.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.97% | 98.75% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.08% | 89.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.81% | 94.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.43% | 92.86% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.95% | 85.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.01% | 90.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.89% | 92.50% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.67% | 90.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6918105 |
| LOTUS | LTS0030107 |
| wikiData | Q105103826 |