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(14R,17Z,24R,31Z)-N-[3-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]amino]-3-oxoprop-1-en-2-yl]-31-ethylidene-14-[(1R)-1-hydroxyethyl]-17-[(2R)-2-hydroxypropylidene]-24-methoxy-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-carboxamide

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 fca2e82a-3f7c-42c3-901a-c47660b2c9d6
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (14R,17Z,24R,31Z)-N-[3-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]amino]-3-oxoprop-1-en-2-yl]-31-ethylidene-14-[(1R)-1-hydroxyethyl]-17-[(2R)-2-hydroxypropylidene]-24-methoxy-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-carboxamide
SMILES (Canonical) CC=C1C2=NC(=C(O2)C)C(=O)NC(=C)C(=O)NC(=C)C3=NC(=CO3)C4=C(C=CC(=N4)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C5=NC(=CS5)C(=O)NC(C(=O)NC(=CC(C)O)C6=NC(=C(O6)C)C(=O)NC(C7=NC(=CS7)C(=O)N1)OC)C(C)O
SMILES (Isomeric) C/C=C\1/C2=NC(=C(O2)C)C(=O)NC(=C)C(=O)NC(=C)C3=NC(=CO3)C4=C(C=CC(=N4)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C5=NC(=CS5)C(=O)N[C@@H](C(=O)N/C(=C\[C@@H](C)O)/C6=NC(=C(O6)C)C(=O)N[C@@H](C7=NC(=CS7)C(=O)N1)OC)[C@@H](C)O
InChI InChI=1S/C54H52N16O16S2/c1-12-29-50-68-36(26(9)85-50)47(81)59-23(6)42(76)60-24(7)49-64-32(16-84-49)38-28(13-14-30(61-38)43(77)58-22(5)41(75)57-21(4)40(74)56-20(3)39(55)73)53-65-34(17-87-53)45(79)67-35(25(8)72)46(80)63-31(15-19(2)71)51-69-37(27(10)86-51)48(82)70-52(83-11)54-66-33(18-88-54)44(78)62-29/h12-19,25,35,52,71-72H,3-7H2,1-2,8-11H3,(H2,55,73)(H,56,74)(H,57,75)(H,58,77)(H,59,81)(H,60,76)(H,62,78)(H,63,80)(H,67,79)(H,70,82)/b29-12-,31-15-/t19-,25-,35-,52-/m1/s1
InChI Key HLGFNEKJPGHMHW-JVXNPTBMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C54H52N16O16S2
Molecular Weight 1245.20 g/mol
Exact Mass 1244.31886198 g/mol
Topological Polar Surface Area (TPSA) 528.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.13
H-Bond Acceptor 24
H-Bond Donor 12
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (14R,17Z,24R,31Z)-N-[3-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]amino]-3-oxoprop-1-en-2-yl]-31-ethylidene-14-[(1R)-1-hydroxyethyl]-17-[(2R)-2-hydroxypropylidene]-24-methoxy-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-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6710 67.10%
Caco-2 - 0.8581 85.81%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4428 44.28%
OATP2B1 inhibitior - 0.8567 85.67%
OATP1B1 inhibitior + 0.8292 82.92%
OATP1B3 inhibitior + 0.9372 93.72%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9473 94.73%
P-glycoprotein inhibitior + 0.7428 74.28%
P-glycoprotein substrate + 0.8219 82.19%
CYP3A4 substrate + 0.7437 74.37%
CYP2C9 substrate - 0.6107 61.07%
CYP2D6 substrate - 0.8714 87.14%
CYP3A4 inhibition - 0.7204 72.04%
CYP2C9 inhibition - 0.7635 76.35%
CYP2C19 inhibition - 0.6680 66.80%
CYP2D6 inhibition - 0.9155 91.55%
CYP1A2 inhibition - 0.6127 61.27%
CYP2C8 inhibition + 0.8386 83.86%
CYP inhibitory promiscuity - 0.8106 81.06%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8925 89.25%
Carcinogenicity (trinary) Non-required 0.5838 58.38%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.8964 89.64%
Skin irritation - 0.7905 79.05%
Skin corrosion - 0.9355 93.55%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7152 71.52%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.5069 50.69%
skin sensitisation - 0.8578 85.78%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.4867 48.67%
Acute Oral Toxicity (c) III 0.5787 57.87%
Estrogen receptor binding + 0.5715 57.15%
Androgen receptor binding + 0.7773 77.73%
Thyroid receptor binding + 0.7383 73.83%
Glucocorticoid receptor binding + 0.7803 78.03%
Aromatase binding + 0.7668 76.68%
PPAR gamma + 0.7708 77.08%
Honey bee toxicity - 0.6182 61.82%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.7729 77.29%

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
CHEMBL2243 O00519 Anandamide amidohydrolase 98.40% 97.53%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 97.52% 93.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.95% 91.11%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 96.18% 95.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.73% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.43% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.25% 99.23%
CHEMBL3038469 P24941 CDK2/Cyclin A 92.97% 91.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.49% 90.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.45% 89.34%
CHEMBL213 P08588 Beta-1 adrenergic receptor 90.82% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 89.25% 94.73%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.16% 91.24%
CHEMBL1937 Q92769 Histone deacetylase 2 87.39% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.26% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.92% 86.33%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 86.68% 88.42%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 86.54% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.51% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.57% 96.47%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.95% 95.50%
CHEMBL4208 P20618 Proteasome component C5 83.95% 90.00%
CHEMBL2581 P07339 Cathepsin D 83.92% 98.95%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.83% 83.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.78% 83.10%
CHEMBL1628481 P35414 Apelin receptor 83.04% 97.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.99% 96.38%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.89% 96.90%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.68% 96.21%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 82.48% 95.39%
CHEMBL1801 P00747 Plasminogen 82.30% 92.44%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.14% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.09% 89.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.62% 96.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.75% 93.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.11% 100.00%

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 139589217
LOTUS LTS0190534
wikiData Q105030142