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(3S,6R,9S,12S,14E,16R,18S)-3-[(1R)-1-hydroxyethyl]-6-[(4-hydroxy-3-iodophenyl)methyl]-9-(hydroxymethyl)-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone

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 21a4c782-57f7-445f-9042-611dd872f0cc
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6R,9S,12S,14E,16R,18S)-3-[(1R)-1-hydroxyethyl]-6-[(4-hydroxy-3-iodophenyl)methyl]-9-(hydroxymethyl)-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H42IN3O8/c1-15-9-16(2)11-18(4)41-29(40)25(19(5)35)32-27(38)23(13-20-7-8-24(36)21(30)12-20)33(6)28(39)22(14-34)31-26(37)17(3)10-15/h7-9,12,16-19,22-23,25,34-36H,10-11,13-14H2,1-6H3,(H,31,37)(H,32,38)/b15-9+/t16-,17-,18-,19+,22-,23+,25-/m0/s1
InChI Key VZHCZSHBZLULTQ-WCVWAGLGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H42IN3O8
Molecular Weight 687.60 g/mol
Exact Mass 687.20166 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 1.65
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,6R,9S,12S,14E,16R,18S)-3-[(1R)-1-hydroxyethyl]-6-[(4-hydroxy-3-iodophenyl)methyl]-9-(hydroxymethyl)-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9015 90.15%
Caco-2 - 0.8146 81.46%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5163 51.63%
OATP2B1 inhibitior - 0.7177 71.77%
OATP1B1 inhibitior + 0.8021 80.21%
OATP1B3 inhibitior + 0.9178 91.78%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7880 78.80%
P-glycoprotein inhibitior + 0.7021 70.21%
P-glycoprotein substrate + 0.7886 78.86%
CYP3A4 substrate + 0.6775 67.75%
CYP2C9 substrate - 0.6039 60.39%
CYP2D6 substrate - 0.8322 83.22%
CYP3A4 inhibition - 0.7182 71.82%
CYP2C9 inhibition - 0.8531 85.31%
CYP2C19 inhibition - 0.8241 82.41%
CYP2D6 inhibition - 0.8956 89.56%
CYP1A2 inhibition - 0.8075 80.75%
CYP2C8 inhibition + 0.5795 57.95%
CYP inhibitory promiscuity - 0.9744 97.44%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7000 70.00%
Carcinogenicity (trinary) Non-required 0.5359 53.59%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.9392 93.92%
Skin irritation - 0.7750 77.50%
Skin corrosion - 0.9302 93.02%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4792 47.92%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5712 57.12%
skin sensitisation - 0.8410 84.10%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7356 73.56%
Acute Oral Toxicity (c) III 0.5875 58.75%
Estrogen receptor binding + 0.7361 73.61%
Androgen receptor binding + 0.6798 67.98%
Thyroid receptor binding + 0.5200 52.00%
Glucocorticoid receptor binding + 0.7665 76.65%
Aromatase binding + 0.5694 56.94%
PPAR gamma + 0.7052 70.52%
Honey bee toxicity - 0.8088 80.88%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9375 93.75%

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 99.52% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.42% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.92% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.67% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.34% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.00% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.73% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.38% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.24% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.31% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.56% 90.08%
CHEMBL1949 P62937 Cyclophilin A 87.46% 98.57%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.41% 93.40%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.64% 92.88%
CHEMBL4208 P20618 Proteasome component C5 85.43% 90.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 85.38% 96.37%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.98% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.72% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.70% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.00% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.70% 93.03%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.52% 93.65%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.12% 96.90%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.81% 94.00%
CHEMBL4072 P07858 Cathepsin B 82.18% 93.67%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 81.52% 96.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.19% 85.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.77% 96.21%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 11600063
LOTUS LTS0273412
wikiData Q105151303