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3-[15,21,24-tris(carboxymethyl)-30-[[1,3-dihydroxy-2-[[hydroxy-(3-propyloxiran-2-yl)methylidene]amino]propylidene]amino]-9-(1,2-dihydroxy-2-iminoethyl)-5,8,11,14,17,20,23,26,29-nonahydroxy-18-(4-hydroxyphenyl)-27-(1H-indol-3-ylmethyl)-3-(1H-indol-3-ylmethylidene)-31-methyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-6-yl]butanoic acid

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID d4ba3b5c-5fd2-41e3-8c9a-b9e442e2e887
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-[15,21,24-tris(carboxymethyl)-30-[[1,3-dihydroxy-2-[[hydroxy-(3-propyloxiran-2-yl)methylidene]amino]propylidene]amino]-9-(1,2-dihydroxy-2-iminoethyl)-5,8,11,14,17,20,23,26,29-nonahydroxy-18-(4-hydroxyphenyl)-27-(1H-indol-3-ylmethyl)-3-(1H-indol-3-ylmethylidene)-31-methyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-6-yl]butanoic acid
SMILES (Canonical) CCCC1C(O1)C(=NC(CO)C(=NC2C(OC(=O)C(=CC3=CNC4=CC=CC=C43)N=C(C(N=C(C(N=C(CN=C(C(N=C(C(N=C(C(N=C(C(N=C(C(N=C2O)CC5=CNC6=CC=CC=C65)O)CC(=O)O)O)CC(=O)O)O)C7=CC=C(C=C7)O)O)CC(=O)O)O)O)C(C(=N)O)O)O)C(C)CC(=O)O)O)C)O)O
SMILES (Isomeric) CCCC1C(O1)C(=NC(CO)C(=NC2C(OC(=O)C(=CC3=CNC4=CC=CC=C43)N=C(C(N=C(C(N=C(CN=C(C(N=C(C(N=C(C(N=C(C(N=C(C(N=C2O)CC5=CNC6=CC=CC=C65)O)CC(=O)O)O)CC(=O)O)O)C7=CC=C(C=C7)O)O)CC(=O)O)O)O)C(C(=N)O)O)O)C(C)CC(=O)O)O)C)O)O
InChI InChI=1S/C67H78N14O26/c1-4-9-44-55(107-44)66(104)77-43(27-82)61(99)80-51-29(3)106-67(105)42(20-32-25-70-37-13-8-6-11-35(32)37)76-62(100)50(28(2)18-46(85)86)79-65(103)53(54(93)56(68)94)78-45(84)26-71-57(95)39(21-47(87)88)75-64(102)52(30-14-16-33(83)17-15-30)81-60(98)41(23-49(91)92)73-59(97)40(22-48(89)90)72-58(96)38(74-63(51)101)19-31-24-69-36-12-7-5-10-34(31)36/h5-8,10-17,20,24-25,28-29,38-41,43-44,50-55,69-70,82-83,93H,4,9,18-19,21-23,26-27H2,1-3H3,(H2,68,94)(H,71,95)(H,72,96)(H,73,97)(H,74,101)(H,75,102)(H,76,100)(H,77,104)(H,78,84)(H,79,103)(H,80,99)(H,81,98)(H,85,86)(H,87,88)(H,89,90)(H,91,92)
InChI Key NQOKDPHJXPKXGQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C67H78N14O26
Molecular Weight 1495.40 g/mol
Exact Mass 1494.52116865 g/mol
Topological Polar Surface Area (TPSA) 683.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 5.09
H-Bond Acceptor 22
H-Bond Donor 22
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[15,21,24-tris(carboxymethyl)-30-[[1,3-dihydroxy-2-[[hydroxy-(3-propyloxiran-2-yl)methylidene]amino]propylidene]amino]-9-(1,2-dihydroxy-2-iminoethyl)-5,8,11,14,17,20,23,26,29-nonahydroxy-18-(4-hydroxyphenyl)-27-(1H-indol-3-ylmethyl)-3-(1H-indol-3-ylmethylidene)-31-methyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-6-yl]butanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8797 87.97%
Caco-2 - 0.8572 85.72%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4254 42.54%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7995 79.95%
OATP1B3 inhibitior + 0.9313 93.13%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7311 73.11%
BSEP inhibitior + 0.9775 97.75%
P-glycoprotein inhibitior + 0.7425 74.25%
P-glycoprotein substrate + 0.8304 83.04%
CYP3A4 substrate + 0.7521 75.21%
CYP2C9 substrate - 0.5977 59.77%
CYP2D6 substrate - 0.8646 86.46%
CYP3A4 inhibition - 0.5281 52.81%
CYP2C9 inhibition - 0.7774 77.74%
CYP2C19 inhibition - 0.7433 74.33%
CYP2D6 inhibition - 0.8681 86.81%
CYP1A2 inhibition - 0.7846 78.46%
CYP2C8 inhibition + 0.8477 84.77%
CYP inhibitory promiscuity - 0.6880 68.80%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5602 56.02%
Eye corrosion - 0.9819 98.19%
Eye irritation - 0.8961 89.61%
Skin irritation - 0.7606 76.06%
Skin corrosion - 0.9208 92.08%
Ames mutagenesis - 0.6691 66.91%
Human Ether-a-go-go-Related Gene inhibition + 0.7415 74.15%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.6716 67.16%
skin sensitisation - 0.8345 83.45%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6944 69.44%
Acute Oral Toxicity (c) III 0.5718 57.18%
Estrogen receptor binding + 0.5749 57.49%
Androgen receptor binding + 0.7789 77.89%
Thyroid receptor binding + 0.7822 78.22%
Glucocorticoid receptor binding + 0.8182 81.82%
Aromatase binding + 0.7374 73.74%
PPAR gamma + 0.8139 81.39%
Honey bee toxicity - 0.6203 62.03%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity + 0.9087 90.87%

Targets

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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
CHEMBL4040 P28482 MAP kinase ERK2 99.86% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.37% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.32% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.17% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 98.13% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.06% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.31% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.85% 97.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 95.01% 91.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.88% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.51% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 93.27% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.04% 89.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.42% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.38% 88.56%
CHEMBL255 P29275 Adenosine A2b receptor 87.73% 98.59%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.37% 97.64%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 86.59% 97.31%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.51% 85.14%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.21% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.46% 99.17%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 83.94% 95.00%
CHEMBL1949 P62937 Cyclophilin A 83.86% 98.57%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.17% 94.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.88% 96.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 81.39% 97.23%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.82% 96.21%
CHEMBL2000 P03952 Plasma kallikrein 80.51% 93.92%

Plants that contains it

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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.
There are no matching plants.

Cross-Links

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PubChem 163192281
LOTUS LTS0103545
wikiData Q104179916