PlantaeDB Logo
Login Sign-up

Iejimalide C free 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 43517011-b0a8-48c2-9347-6d6682438eac
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(2S)-3-[[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]amino]-2-formamido-3-oxopropyl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H58N2O10S/c1-29-13-11-17-35(49-7)16-10-9-15-33(5)39(52-38(44)24-22-30(2)19-20-31(3)25-36(50-8)18-12-14-29)34(6)23-21-32(4)26-41-40(45)37(42-28-43)27-51-53(46,47)48/h9-10,12-16,19-25,28,30,33,35-37,39H,11,17-18,26-27H2,1-8H3,(H,41,45)(H,42,43)(H,46,47,48)/b14-12+,15-9+,16-10+,20-19+,24-22+,29-13-,31-25+,32-21+,34-23+/t30-,33+,35-,36+,37+,39+/m1/s1
InChI Key AFBHYGZBQNWUPX-MDFWTKNVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H58N2O10S
Molecular Weight 759.00 g/mol
Exact Mass 758.38121722 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 6.00
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

Top
3FUJ1C63GX
Iejimalide C acid, (-)-
UNII-3FUJ1C63GX
708203-73-0
Propanamide, N-((2E,4E)-5-((2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxooxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl)-2-methyl-2,4-hexadien-1-yl)-2-(formylamino)-3-(sulfooxy)-, (2S)-
Q27257159

2D Structure

Top
2D Structure of Iejimalide C free acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5517 55.17%
Caco-2 - 0.8450 84.50%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5233 52.33%
OATP2B1 inhibitior + 0.8613 86.13%
OATP1B1 inhibitior + 0.7988 79.88%
OATP1B3 inhibitior + 0.9317 93.17%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9934 99.34%
P-glycoprotein inhibitior + 0.8069 80.69%
P-glycoprotein substrate + 0.7773 77.73%
CYP3A4 substrate + 0.7129 71.29%
CYP2C9 substrate - 0.6272 62.72%
CYP2D6 substrate - 0.8863 88.63%
CYP3A4 inhibition - 0.8280 82.80%
CYP2C9 inhibition - 0.7581 75.81%
CYP2C19 inhibition - 0.7382 73.82%
CYP2D6 inhibition - 0.8708 87.08%
CYP1A2 inhibition - 0.7804 78.04%
CYP2C8 inhibition + 0.6832 68.32%
CYP inhibitory promiscuity - 0.9683 96.83%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5700 57.00%
Carcinogenicity (trinary) Non-required 0.5645 56.45%
Eye corrosion - 0.9765 97.65%
Eye irritation - 0.9201 92.01%
Skin irritation - 0.7678 76.78%
Skin corrosion - 0.9124 91.24%
Ames mutagenesis - 0.5354 53.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7940 79.40%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.6324 63.24%
skin sensitisation - 0.8263 82.63%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.6169 61.69%
Acute Oral Toxicity (c) III 0.5627 56.27%
Estrogen receptor binding + 0.7882 78.82%
Androgen receptor binding + 0.6209 62.09%
Thyroid receptor binding + 0.6136 61.36%
Glucocorticoid receptor binding + 0.7806 78.06%
Aromatase binding - 0.5206 52.06%
PPAR gamma + 0.7763 77.63%
Honey bee toxicity - 0.7031 70.31%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.7811 78.11%

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 98.51% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.97% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.18% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.45% 97.21%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.65% 97.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.37% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 90.29% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 90.00% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.33% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.92% 94.45%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.92% 94.80%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.50% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.83% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.58% 90.08%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.39% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.20% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.00% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 82.92% 92.50%
CHEMBL4015 P41597 C-C chemokine receptor type 2 82.43% 98.57%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.40% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.30% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.70% 93.03%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.69% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.54% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.00% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.95% 97.09%
CHEMBL5028 O14672 ADAM10 80.04% 97.50%

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 16757110
LOTUS LTS0089707
wikiData Q27257159