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2-[2-[2-[2-[[17,31-Di(ethylidene)-24-hydroxy-14-(1-hydroxyethyl)-20,34-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaene-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoylamino]prop-2-enoylamino]prop-2-enoic 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 31c11ea0-7f86-4c4b-9e50-766e4d354112
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[2-[2-[2-[[17,31-di(ethylidene)-24-hydroxy-14-(1-hydroxyethyl)-20,34-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaene-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoylamino]prop-2-enoylamino]prop-2-enoic acid
SMILES (Canonical) CC=C1C2=NC(=C(O2)C)C(=O)NC(C3=NC(=CS3)C(=O)NC(=CC)C4=NC(=C(O4)C)C(=O)NC(=C)C(=O)NC(=C)C5=NC(=CO5)C6=C(C=CC(=N6)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(=O)O)C7=NC(=CS7)C(=O)NC(C(=O)N1)C(C)O)O
SMILES (Isomeric) CC=C1C2=NC(=C(O2)C)C(=O)NC(C3=NC(=CS3)C(=O)NC(=CC)C4=NC(=C(O4)C)C(=O)NC(=C)C(=O)NC(=C)C5=NC(=CO5)C6=C(C=CC(=N6)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(=O)O)C7=NC(=CS7)C(=O)NC(C(=O)N1)C(C)O)O
InChI InChI=1S/C55H50N16O17S2/c1-12-29-51-69-36(26(10)87-51)47(81)59-22(6)41(75)60-23(7)50-65-32(16-86-50)38-28(14-15-31(62-38)43(77)58-21(5)40(74)56-19(3)39(73)57-20(4)42(76)61-24(8)55(84)85)53-66-34(17-89-53)45(79)68-35(25(9)72)46(80)64-30(13-2)52-70-37(27(11)88-52)48(82)71-49(83)54-67-33(18-90-54)44(78)63-29/h12-18,25,35,49,72,83H,3-8H2,1-2,9-11H3,(H,56,74)(H,57,73)(H,58,77)(H,59,81)(H,60,75)(H,61,76)(H,63,78)(H,64,80)(H,68,79)(H,71,82)(H,84,85)
InChI Key BZIJOQXEAGBQRP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H50N16O17S2
Molecular Weight 1271.20 g/mol
Exact Mass 1270.29812654 g/mol
Topological Polar Surface Area (TPSA) 542.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.34
H-Bond Acceptor 24
H-Bond Donor 13
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[2-[2-[[17,31-Di(ethylidene)-24-hydroxy-14-(1-hydroxyethyl)-20,34-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaene-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoylamino]prop-2-enoylamino]prop-2-enoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5562 55.62%
Caco-2 - 0.8568 85.68%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.4721 47.21%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.8307 83.07%
OATP1B3 inhibitior + 0.9321 93.21%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9543 95.43%
P-glycoprotein inhibitior + 0.7424 74.24%
P-glycoprotein substrate + 0.8039 80.39%
CYP3A4 substrate + 0.7305 73.05%
CYP2C9 substrate - 0.6260 62.60%
CYP2D6 substrate - 0.8776 87.76%
CYP3A4 inhibition - 0.7668 76.68%
CYP2C9 inhibition - 0.7200 72.00%
CYP2C19 inhibition - 0.6879 68.79%
CYP2D6 inhibition - 0.9150 91.50%
CYP1A2 inhibition - 0.6678 66.78%
CYP2C8 inhibition + 0.8079 80.79%
CYP inhibitory promiscuity - 0.8762 87.62%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8525 85.25%
Carcinogenicity (trinary) Non-required 0.6206 62.06%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.8963 89.63%
Skin irritation - 0.7780 77.80%
Skin corrosion - 0.9369 93.69%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6848 68.48%
Micronuclear + 0.9200 92.00%
Hepatotoxicity - 0.5716 57.16%
skin sensitisation - 0.8452 84.52%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.5678 56.78%
Estrogen receptor binding + 0.6002 60.02%
Androgen receptor binding + 0.7735 77.35%
Thyroid receptor binding + 0.7396 73.96%
Glucocorticoid receptor binding + 0.7553 75.53%
Aromatase binding + 0.7625 76.25%
PPAR gamma + 0.7340 73.40%
Honey bee toxicity - 0.6515 65.15%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.9380 93.80%

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
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 97.57% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.27% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.13% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.08% 90.71%
CHEMBL2243 O00519 Anandamide amidohydrolase 93.04% 97.53%
CHEMBL221 P23219 Cyclooxygenase-1 92.17% 90.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.83% 96.38%
CHEMBL2581 P07339 Cathepsin D 91.03% 98.95%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 90.88% 87.67%
CHEMBL213 P08588 Beta-1 adrenergic receptor 90.60% 95.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.94% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.90% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 87.18% 94.73%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.17% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.87% 89.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.63% 95.71%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.15% 91.38%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.13% 85.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.10% 94.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.83% 89.34%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 83.57% 81.11%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.03% 91.24%
CHEMBL1801 P00747 Plasminogen 82.64% 92.44%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.87% 83.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.57% 96.09%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 81.01% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.90% 93.56%
CHEMBL284 P27487 Dipeptidyl peptidase IV 80.75% 95.69%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 80.47% 88.84%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.26% 95.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163068807
LOTUS LTS0188543
wikiData Q103817175