N-[24,42-bis(3-aminopropyl)-27-benzyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-pentadecahydroxy-49-(C-hydroxycarbonimidoyl)-18,30,39-tris(1-hydroxyethyl)-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetraconta-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaen-48-yl]-2-[(1-hydroxy-7-methylocta-2,4-dienylidene)amino]butanediimidic acid
| Internal ID | 368cbf8d-421c-408f-a917-37c0f4f828fc |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides > Cyclic glycodepsipeptides |
| IUPAC Name | N-[24,42-bis(3-aminopropyl)-27-benzyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-pentadecahydroxy-49-(C-hydroxycarbonimidoyl)-18,30,39-tris(1-hydroxyethyl)-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetraconta-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaen-48-yl]-2-[(1-hydroxy-7-methylocta-2,4-dienylidene)amino]butanediimidic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C119H154ClN21O40/c1-54(2)17-11-9-14-22-82(153)127-77(50-81(123)152)107(166)141-93-99(101(124)160)180-117(176)92(66-33-44-78(151)72(120)49-66)140-102(161)56(5)126-105(164)75(47-55(3)4)128-83(154)51-125-108(167)87(61-23-34-67(147)35-24-61)136-111(170)86(59(8)146)134-113(172)89(65-31-42-71(43-32-65)177-119-100(97(158)95(156)80(53-143)179-119)181-118-98(159)96(157)94(155)79(52-142)178-118)135-104(163)73(20-15-45-121)129-106(165)76(48-60-18-12-10-13-19-60)131-109(168)84(57(6)144)133-114(173)90(63-27-38-69(149)39-28-63)138-115(174)91(64-29-40-70(150)41-30-64)137-110(169)85(58(7)145)132-103(162)74(21-16-46-122)130-112(171)88(139-116(93)175)62-25-36-68(148)37-26-62/h9-14,18-19,22-44,49,54-59,73-77,79-80,84-100,118-119,142-151,155-159H,15-17,20-21,45-48,50-53,121-122H2,1-8H3,(H2,123,152)(H2,124,160)(H,125,167)(H,126,164)(H,127,153)(H,128,154)(H,129,165)(H,130,171)(H,131,168)(H,132,162)(H,133,173)(H,134,172)(H,135,163)(H,136,170)(H,137,169)(H,138,174)(H,139,175)(H,140,161)(H,141,166) |
| InChI Key | KGZHFKDNSAEOJX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C119H154ClN21O40 |
| Molecular Weight | 2554.10 g/mol |
| Exact Mass | 2553.0384013 g/mol |
| Topological Polar Surface Area (TPSA) | 1060.00 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 9.04 |
| H-Bond Acceptor | 42 |
| H-Bond Donor | 38 |
| Rotatable Bonds | 35 |
| There are no found synonyms. |
![2D Structure of N-[24,42-bis(3-aminopropyl)-27-benzyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-pentadecahydroxy-49-(C-hydroxycarbonimidoyl)-18,30,39-tris(1-hydroxyethyl)-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetraconta-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaen-48-yl]-2-[(1-hydroxy-7-methylocta-2,4-dienylidene)amino]butanediimidic acid](https://plantaedb.com/storage/docs/compounds/2023/11/877e01b0-85ab-11ee-a99e-a17309ffc28e.jpg "2D Structure of N-[24,42-bis(3-aminopropyl)-27-benzyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-pentadecahydroxy-49-(C-hydroxycarbonimidoyl)-18,30,39-tris(1-hydroxyethyl)-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetraconta-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaen-48-yl]-2-[(1-hydroxy-7-methylocta-2,4-dienylidene)amino]butanediimidic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6675 | 66.75% |
| Caco-2 | - | 0.8556 | 85.56% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4353 | 43.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8079 | 80.79% |
| OATP1B3 inhibitior | + | 0.9348 | 93.48% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8311 | 83.11% |
| BSEP inhibitior | + | 0.9757 | 97.57% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8365 | 83.65% |
| CYP3A4 substrate | + | 0.7611 | 76.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8605 | 86.05% |
| CYP3A4 inhibition | - | 0.7202 | 72.02% |
| CYP2C9 inhibition | - | 0.7854 | 78.54% |
| CYP2C19 inhibition | - | 0.6906 | 69.06% |
| CYP2D6 inhibition | - | 0.8267 | 82.67% |
| CYP1A2 inhibition | - | 0.8007 | 80.07% |
| CYP2C8 inhibition | + | 0.8691 | 86.91% |
| CYP inhibitory promiscuity | - | 0.7981 | 79.81% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7238 | 72.38% |
| Carcinogenicity (trinary) | Non-required | 0.5859 | 58.59% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.8952 | 89.52% |
| Skin irritation | - | 0.7575 | 75.75% |
| Skin corrosion | - | 0.9224 | 92.24% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7350 | 73.50% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8275 | 82.75% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6251 | 62.51% |
| Estrogen receptor binding | - | 0.6431 | 64.31% |
| Androgen receptor binding | + | 0.7726 | 77.26% |
| Thyroid receptor binding | + | 0.8338 | 83.38% |
| Glucocorticoid receptor binding | + | 0.8719 | 87.19% |
| Aromatase binding | + | 0.8098 | 80.98% |
| PPAR gamma | + | 0.8090 | 80.90% |
| Honey bee toxicity | - | 0.5886 | 58.86% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5252 | 52.52% |
| Fish aquatic toxicity | + | 0.8774 | 87.74% |
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 | 98.85% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 98.84% | 91.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.53% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 98.30% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.20% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.17% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.77% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.70% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.16% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 95.63% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.23% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.25% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.05% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.73% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.14% | 96.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 89.76% | 83.57% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 89.09% | 88.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 89.07% | 92.32% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 88.43% | 85.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.31% | 95.50% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.83% | 93.04% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.55% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.36% | 90.71% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.17% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.76% | 93.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.05% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.36% | 94.00% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 80.96% | 97.78% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.74% | 99.18% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.70% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163196083 |
| LOTUS | LTS0193404 |
| wikiData | Q104397149 |