PlantaeDB Logo
Login Sign-up

2-[2-[2-[2-[[17-Ethylidene-14-(1-hydroxyethyl)-31-methyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-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

Top
Internal ID 38b5d182-a648-42b2-813f-da6d63e4c9f4
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[2-[2-[2-[[17-ethylidene-14-(1-hydroxyethyl)-31-methyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-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) CC=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) CC=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/C52H46N16O15S3/c1-10-28-49-55-13-32(83-49)44(76)54-16-35-53-14-33(85-35)45(77)62-24(7)50-56-15-34(86-50)46(78)60-22(5)40(72)61-23(6)48-66-30(17-82-48)37-27(51-67-31(18-84-51)43(75)68-36(26(9)69)47(79)65-28)11-12-29(64-37)42(74)59-21(4)39(71)57-19(2)38(70)58-20(3)41(73)63-25(8)52(80)81/h10-15,17-18,24,26,36,69H,2-6,8,16H2,1,7,9H3,(H,54,76)(H,57,71)(H,58,70)(H,59,74)(H,60,78)(H,61,72)(H,62,77)(H,63,73)(H,65,79)(H,68,75)(H,80,81)
InChI Key YBOCJDKNYICWMG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C52H46N16O15S3
Molecular Weight 1231.20 g/mol
Exact Mass 1230.24906834 g/mol
Topological Polar Surface Area (TPSA) 537.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 1.40
H-Bond Acceptor 23
H-Bond Donor 12
Rotatable Bonds 10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[2-[2-[2-[[17-Ethylidene-14-(1-hydroxyethyl)-31-methyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-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

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5509 55.09%
Caco-2 - 0.8568 85.68%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5110 51.10%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.8165 81.65%
OATP1B3 inhibitior + 0.9310 93.10%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9553 95.53%
P-glycoprotein inhibitior + 0.7431 74.31%
P-glycoprotein substrate + 0.8425 84.25%
CYP3A4 substrate + 0.7384 73.84%
CYP2C9 substrate - 0.6116 61.16%
CYP2D6 substrate - 0.8805 88.05%
CYP3A4 inhibition - 0.9194 91.94%
CYP2C9 inhibition - 0.7387 73.87%
CYP2C19 inhibition - 0.7337 73.37%
CYP2D6 inhibition - 0.9159 91.59%
CYP1A2 inhibition - 0.7374 73.74%
CYP2C8 inhibition + 0.8493 84.93%
CYP inhibitory promiscuity - 0.8843 88.43%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6176 61.76%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.8965 89.65%
Skin irritation - 0.7648 76.48%
Skin corrosion - 0.9291 92.91%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6697 66.97%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5534 55.34%
skin sensitisation - 0.8345 83.45%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6958 69.58%
Acute Oral Toxicity (c) III 0.5842 58.42%
Estrogen receptor binding + 0.6269 62.69%
Androgen receptor binding + 0.7747 77.47%
Thyroid receptor binding + 0.7251 72.51%
Glucocorticoid receptor binding + 0.7450 74.50%
Aromatase binding + 0.7448 74.48%
PPAR gamma + 0.7442 74.42%
Honey bee toxicity - 0.6420 64.20%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.8363 83.63%

Targets

Top

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
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 97.92% 95.71%
CHEMBL2243 O00519 Anandamide amidohydrolase 97.16% 97.53%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 96.15% 93.03%
CHEMBL1937 Q92769 Histone deacetylase 2 95.69% 94.75%
CHEMBL1829 O15379 Histone deacetylase 3 95.15% 95.00%
CHEMBL2581 P07339 Cathepsin D 94.98% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.25% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.63% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.35% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.33% 89.34%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.66% 95.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.41% 96.09%
CHEMBL3038469 P24941 CDK2/Cyclin A 90.86% 91.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.74% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.34% 91.24%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.25% 94.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 90.07% 89.67%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 89.35% 87.67%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.99% 95.56%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 88.28% 88.84%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.08% 88.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.41% 100.00%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 86.76% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 86.34% 83.82%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.32% 93.10%
CHEMBL2147 P11309 Serine/threonine-protein kinase PIM1 86.07% 97.95%
CHEMBL3384 Q16512 Protein kinase N1 84.87% 80.71%
CHEMBL4208 P20618 Proteasome component C5 84.78% 90.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.54% 93.00%
CHEMBL5747 Q92793 CREB-binding protein 84.50% 95.12%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.34% 99.15%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 83.69% 85.30%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.82% 96.90%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 82.80% 81.11%
CHEMBL221 P23219 Cyclooxygenase-1 81.87% 90.17%
CHEMBL4070 P19784 Casein kinase II alpha (prime) 80.72% 91.67%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.48% 92.88%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.09% 90.08%

Plants that contains it

Top
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

Top
PubChem 139586479
LOTUS LTS0174967
wikiData Q104201537