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2-[2-[2-[2-[[14-(1-Hydroxyethyl)-31-methyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-17-propylidene-43,48-dioxa-9,46,47-trithia-3,13,16,19,23,26,30,33,37,40,45,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18,20,25,27,32,34,42(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 7edd7f66-df34-490d-80a6-d2d10d7399e3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[2-[2-[2-[[14-(1-hydroxyethyl)-31-methyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-17-propylidene-43,48-dioxa-9,46,47-trithia-3,13,16,19,23,26,30,33,37,40,45,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18,20,25,27,32,34,42(45)-tridecaene-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoylamino]prop-2-enoylamino]prop-2-enoic acid
SMILES (Canonical) CCC=C1C2=NC=C(O2)C(=O)NCC3=NC=C(S3)C(=O)NC(C4=NC=C(S4)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)C
SMILES (Isomeric) CCC=C1C2=NC=C(O2)C(=O)NCC3=NC=C(S3)C(=O)NC(C4=NC=C(S4)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)C
InChI InChI=1S/C53H48N16O15S3/c1-10-11-30-50-56-14-33(84-50)45(77)55-17-36-54-15-34(86-36)46(78)63-25(7)51-57-16-35(87-51)47(79)61-23(5)41(73)62-24(6)49-67-31(18-83-49)38-28(52-68-32(19-85-52)44(76)69-37(27(9)70)48(80)66-30)12-13-29(65-38)43(75)60-22(4)40(72)58-20(2)39(71)59-21(3)42(74)64-26(8)53(81)82/h11-16,18-19,25,27,37,70H,2-6,8,10,17H2,1,7,9H3,(H,55,77)(H,58,72)(H,59,71)(H,60,75)(H,61,79)(H,62,73)(H,63,78)(H,64,74)(H,66,80)(H,69,76)(H,81,82)
InChI Key AXXZCCQYZVQWRP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H48N16O15S3
Molecular Weight 1245.20 g/mol
Exact Mass 1244.26471841 g/mol
Topological Polar Surface Area (TPSA) 537.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 1.79
H-Bond Acceptor 23
H-Bond Donor 12
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[2-[2-[[14-(1-Hydroxyethyl)-31-methyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-17-propylidene-43,48-dioxa-9,46,47-trithia-3,13,16,19,23,26,30,33,37,40,45,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18,20,25,27,32,34,42(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 + 0.5662 56.62%
Caco-2 - 0.8572 85.72%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5411 54.11%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.8146 81.46%
OATP1B3 inhibitior + 0.9304 93.04%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9697 96.97%
P-glycoprotein inhibitior + 0.7430 74.30%
P-glycoprotein substrate + 0.8435 84.35%
CYP3A4 substrate + 0.7405 74.05%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8722 87.22%
CYP3A4 inhibition - 0.8704 87.04%
CYP2C9 inhibition - 0.7203 72.03%
CYP2C19 inhibition - 0.7355 73.55%
CYP2D6 inhibition - 0.9161 91.61%
CYP1A2 inhibition - 0.7145 71.45%
CYP2C8 inhibition + 0.8580 85.80%
CYP inhibitory promiscuity - 0.8604 86.04%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6208 62.08%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.8965 89.65%
Skin irritation - 0.7619 76.19%
Skin corrosion - 0.9264 92.64%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3618 36.18%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5659 56.59%
skin sensitisation - 0.8275 82.75%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8604 86.04%
Acute Oral Toxicity (c) III 0.5895 58.95%
Estrogen receptor binding + 0.6085 60.85%
Androgen receptor binding + 0.7731 77.31%
Thyroid receptor binding + 0.7311 73.11%
Glucocorticoid receptor binding + 0.7521 75.21%
Aromatase binding + 0.7544 75.44%
PPAR gamma + 0.7391 73.91%
Honey bee toxicity - 0.6416 64.16%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.8738 87.38%

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
CHEMBL2581 P07339 Cathepsin D 96.79% 98.95%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 96.55% 95.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.40% 96.09%
CHEMBL2243 O00519 Anandamide amidohydrolase 95.29% 97.53%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 94.58% 93.03%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.29% 89.34%
CHEMBL1937 Q92769 Histone deacetylase 2 93.82% 94.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.10% 90.71%
CHEMBL255 P29275 Adenosine A2b receptor 91.04% 98.59%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.93% 95.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.43% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.39% 99.23%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.91% 91.24%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.63% 94.00%
CHEMBL221 P23219 Cyclooxygenase-1 89.50% 90.17%
CHEMBL1829 O15379 Histone deacetylase 3 89.40% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.54% 89.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.51% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 87.51% 83.82%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.85% 93.10%
CHEMBL4208 P20618 Proteasome component C5 85.84% 90.00%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 85.78% 87.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.62% 85.14%
CHEMBL5747 Q92793 CREB-binding protein 85.30% 95.12%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.54% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.50% 96.90%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.72% 89.67%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.51% 88.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.50% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.14% 100.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.83% 85.11%
CHEMBL3401 O75469 Pregnane X receptor 82.72% 94.73%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 82.64% 92.26%
CHEMBL3038469 P24941 CDK2/Cyclin A 81.89% 91.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.88% 86.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.50% 90.08%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 81.41% 88.84%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.05% 93.00%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 80.33% 95.00%

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 139586833
LOTUS LTS0164883
wikiData Q77515513