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Iejimalide D 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

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Internal ID 809b89d1-ba98-483e-9e83-dbd7098effd3
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-3,12,18,21,23-pentamethyl-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/C41H60N2O10S/c1-29-14-12-18-36(50-8)17-11-10-16-33(5)39(34(6)23-22-32(4)26-42-40(45)38(43-28-44)27-52-54(47,48)49)53-41(46)35(7)24-30(2)20-21-31(3)25-37(51-9)19-13-15-29/h10-11,13-17,20-25,28,30,33,36-39H,12,18-19,26-27H2,1-9H3,(H,42,45)(H,43,44)(H,47,48,49)/b15-13+,16-10+,17-11+,21-20+,29-14-,31-25+,32-22+,34-23+,35-24+/t30-,33+,36-,37+,38+,39+/m1/s1
InChI Key JDMSJZXIYXZTTL-CLRFZDQZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H60N2O10S
Molecular Weight 773.00 g/mol
Exact Mass 772.39686729 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 6.80
Atomic LogP (AlogP) 6.39
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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Iejimalide D acid, (-)-
566RX56N69
UNII-566RX56N69
780005-85-8
Propanamide, N-((2E,4E)-5-((2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxooxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl)-2-methyl-2,4-hexadien-1-yl)-2-(formylamino)-3-(sulfooxy)-, (2S)-
((2S)-3-(((2E,4E)-5-((2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-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
[(2S)-3-[[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-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
RefChem:147718
Q27261381

2D Structure

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2D Structure of Iejimalide D free acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5517 55.17%
Caco-2 - 0.8386 83.86%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5233 52.33%
OATP2B1 inhibitior + 0.8600 86.00%
OATP1B1 inhibitior + 0.8047 80.47%
OATP1B3 inhibitior + 0.9317 93.17%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9947 99.47%
P-glycoprotein inhibitior + 0.8098 80.98%
P-glycoprotein substrate + 0.7903 79.03%
CYP3A4 substrate + 0.7175 71.75%
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 + 0.7045 70.45%
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 - 0.9196 91.96%
Skin irritation - 0.7678 76.78%
Skin corrosion - 0.9124 91.24%
Ames mutagenesis - 0.5254 52.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8066 80.66%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.6002 60.02%
skin sensitisation - 0.8263 82.63%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.6778 67.78%
Acute Oral Toxicity (c) III 0.5627 56.27%
Estrogen receptor binding + 0.8132 81.32%
Androgen receptor binding + 0.6357 63.57%
Thyroid receptor binding + 0.6245 62.45%
Glucocorticoid receptor binding + 0.7883 78.83%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7810 78.10%
Honey bee toxicity - 0.6998 69.98%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.7811 78.11%

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
CHEMBL2581 P07339 Cathepsin D 98.45% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.47% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.01% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.86% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 93.09% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.75% 97.21%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.29% 97.14%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.20% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.15% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 88.03% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.99% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.66% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.57% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.48% 93.03%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.11% 94.80%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.83% 96.77%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.56% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.84% 94.33%
CHEMBL5028 O14672 ADAM10 82.56% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.76% 93.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.33% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.20% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.81% 91.07%

Plants that contains it

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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

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PubChem 21778416
LOTUS LTS0246504
wikiData Q27261381