PlantaeDB Logo
Login Sign-up

Thiomuracin D

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 f81fcf01-0e0b-450f-a0e0-4ebda488d024
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 2-[2-[[2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-25-benzyl-35-[(2S)-butan-2-yl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C59H52N14O10S6/c1-6-26(2)44-58-71-42(25-88-58)56-67-38(21-85-56)46-33(16-17-34(63-46)54-69-39(23-86-54)49(78)61-27(3)47(76)62-28(4)59(82)83)53-68-40(22-84-53)51(80)65-37(20-43(60)75)57-73-45(29(5)89-57)52(81)66-36(19-30-10-8-7-9-11-30)55-70-41(24-87-55)50(79)64-35(48(77)72-44)18-31-12-14-32(74)15-13-31/h7-17,21-26,35-37,44,74H,3-4,6,18-20H2,1-2,5H3,(H2,60,75)(H,61,78)(H,62,76)(H,64,79)(H,65,80)(H,66,81)(H,72,77)(H,82,83)/t26-,35-,36-,37-,44-/m0/s1
InChI Key OIOXWWLGLKSVSC-NADDLBBTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C59H52N14O10S6
Molecular Weight 1309.50 g/mol
Exact Mass 1308.23151095 g/mol
Topological Polar Surface Area (TPSA) 535.00 Ų
XlogP 7.10
Atomic LogP (AlogP) 8.08
H-Bond Acceptor 22
H-Bond Donor 9
Rotatable Bonds 14

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Thiomuracin D

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9138 91.38%
Caco-2 - 0.8594 85.94%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5627 56.27%
OATP2B1 inhibitior - 0.8556 85.56%
OATP1B1 inhibitior + 0.8129 81.29%
OATP1B3 inhibitior + 0.9273 92.73%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9361 93.61%
BSEP inhibitior + 0.9498 94.98%
P-glycoprotein inhibitior + 0.7434 74.34%
P-glycoprotein substrate + 0.8545 85.45%
CYP3A4 substrate + 0.7338 73.38%
CYP2C9 substrate - 0.5930 59.30%
CYP2D6 substrate - 0.8801 88.01%
CYP3A4 inhibition - 0.9102 91.02%
CYP2C9 inhibition - 0.6918 69.18%
CYP2C19 inhibition - 0.6298 62.98%
CYP2D6 inhibition - 0.9100 91.00%
CYP1A2 inhibition - 0.7403 74.03%
CYP2C8 inhibition + 0.8670 86.70%
CYP inhibitory promiscuity - 0.7122 71.22%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8307 83.07%
Carcinogenicity (trinary) Non-required 0.5420 54.20%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.8969 89.69%
Skin irritation - 0.7814 78.14%
Skin corrosion - 0.9258 92.58%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6776 67.76%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5979 59.79%
skin sensitisation - 0.8311 83.11%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6307 63.07%
Acute Oral Toxicity (c) III 0.5897 58.97%
Estrogen receptor binding + 0.6424 64.24%
Androgen receptor binding + 0.8012 80.12%
Thyroid receptor binding + 0.7378 73.78%
Glucocorticoid receptor binding + 0.7585 75.85%
Aromatase binding + 0.7359 73.59%
PPAR gamma + 0.7660 76.60%
Honey bee toxicity - 0.6891 68.91%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9658 96.58%

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
CHEMBL2581 P07339 Cathepsin D 99.36% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 98.81% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.49% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 96.03% 93.03%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 95.97% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.61% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.71% 95.56%
CHEMBL4447 Q9Y337 Kallikrein 5 92.51% 87.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.86% 97.64%
CHEMBL268 P43235 Cathepsin K 87.65% 96.85%
CHEMBL2243 O00519 Anandamide amidohydrolase 87.50% 97.53%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.50% 97.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.82% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 85.59% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.50% 99.23%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 84.87% 95.34%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.67% 90.71%
CHEMBL1255126 O15151 Protein Mdm4 84.62% 90.20%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.47% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.24% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.03% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.09% 99.17%
CHEMBL4208 P20618 Proteasome component C5 81.88% 90.00%
CHEMBL4071 P08311 Cathepsin G 80.59% 94.64%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.26% 85.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.15% 96.47%

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 42637059
LOTUS LTS0195112
wikiData Q75055284