PlantaeDB Logo
Login Sign-up

[1-[4-(10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl)-1,3-thiazol-2-yl]-3-methylbutyl] N-methylcarbamate

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 bea3b442-ae0b-461d-bf3a-a09d63d66339
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [1-[4-(10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl)-1,3-thiazol-2-yl]-3-methylbutyl] N-methylcarbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H62N2O7S/c1-25(2)20-37(50-42(48)43-11)40-44-34(24-52-40)39-30(7)15-13-14-29(6)38(49-12)33(10)35(45)19-17-26(3)21-28(5)22-32(9)36(46)23-27(4)16-18-31(8)41(47)51-39/h13-15,17-19,21-25,30,32-33,35-39,45-46H,16,20H2,1-12H3,(H,43,48)
InChI Key CUYVVUGLFUIZAZ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C42H62N2O7S
Molecular Weight 739.00 g/mol
Exact Mass 738.42777349 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 7.50
Atomic LogP (AlogP) 9.06
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

Top
PD130525

2D Structure

Top
2D Structure of [1-[4-(10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl)-1,3-thiazol-2-yl]-3-methylbutyl] N-methylcarbamate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8853 88.53%
Caco-2 - 0.8499 84.99%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4473 44.73%
OATP2B1 inhibitior + 0.7153 71.53%
OATP1B1 inhibitior + 0.8090 80.90%
OATP1B3 inhibitior + 0.9226 92.26%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9815 98.15%
P-glycoprotein inhibitior + 0.8021 80.21%
P-glycoprotein substrate + 0.7815 78.15%
CYP3A4 substrate + 0.7292 72.92%
CYP2C9 substrate + 0.6100 61.00%
CYP2D6 substrate - 0.8777 87.77%
CYP3A4 inhibition - 0.8568 85.68%
CYP2C9 inhibition - 0.6258 62.58%
CYP2C19 inhibition - 0.5851 58.51%
CYP2D6 inhibition - 0.8747 87.47%
CYP1A2 inhibition - 0.6895 68.95%
CYP2C8 inhibition + 0.7586 75.86%
CYP inhibitory promiscuity - 0.6029 60.29%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8611 86.11%
Carcinogenicity (trinary) Non-required 0.5580 55.80%
Eye corrosion - 0.9840 98.40%
Eye irritation - 0.9160 91.60%
Skin irritation - 0.7806 78.06%
Skin corrosion - 0.9300 93.00%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7921 79.21%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.7183 71.83%
skin sensitisation - 0.8380 83.80%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6317 63.17%
Acute Oral Toxicity (c) III 0.4563 45.63%
Estrogen receptor binding + 0.8088 80.88%
Androgen receptor binding + 0.6788 67.88%
Thyroid receptor binding + 0.6116 61.16%
Glucocorticoid receptor binding + 0.7702 77.02%
Aromatase binding + 0.5639 56.39%
PPAR gamma + 0.7038 70.38%
Honey bee toxicity - 0.5668 56.68%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9696 96.96%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL256 P0DMS8 Adenosine A3 receptor 967 nM
 Ki
 via Super-PRED
CHEMBL2047 Q96RI1 Bile acid receptor FXR 200 nM
 EC50
 via Super-PRED
CHEMBL248 P08246 Leukocyte elastase 352 nM
 IC50
 via Super-PRED
CHEMBL2998 P56373 P2X purinoceptor 3 86.1 nM
 IC50
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.92% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.85% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 96.78% 83.82%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.62% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.43% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.45% 91.11%
CHEMBL2243 O00519 Anandamide amidohydrolase 91.56% 97.53%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.28% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.63% 95.56%
CHEMBL5028 O14672 ADAM10 88.58% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 88.08% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.88% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.92% 93.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 85.81% 92.29%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.44% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.86% 90.71%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.77% 97.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.29% 96.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.17% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.62% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.02% 91.07%
CHEMBL332 P03956 Matrix metalloproteinase-1 81.53% 94.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.44% 96.90%
CHEMBL3891 P07384 Calpain 1 81.00% 93.04%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.79% 86.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.77% 98.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.66% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.29% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.13% 100.00%

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 67392554
LOTUS LTS0156841
wikiData Q103818078