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(3S,6R,9S,12R,14E,16S,18R)-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(hydroxymethyl)-7,9,12,14,16,18-hexamethyl-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 72d49356-b749-4f37-ade1-31574403007c
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6R,9S,12R,14E,16S,18R)-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(hydroxymethyl)-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H40IN3O7/c1-15-9-16(2)11-18(4)39-28(38)22(14-33)31-26(36)23(13-20-7-8-24(34)21(29)12-20)32(6)27(37)19(5)30-25(35)17(3)10-15/h7-9,12,16-19,22-23,33-34H,10-11,13-14H2,1-6H3,(H,30,35)(H,31,36)/b15-9+/t16-,17-,18-,19+,22+,23-/m1/s1
InChI Key RMPHGSCRNBJMOJ-DFTQKEINSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H40IN3O7
Molecular Weight 657.50 g/mol
Exact Mass 657.19110 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.29
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,6R,9S,12R,14E,16S,18R)-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(hydroxymethyl)-7,9,12,14,16,18-hexamethyl-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 + 0.9086 90.86%
Caco-2 - 0.8013 80.13%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4404 44.04%
OATP2B1 inhibitior - 0.7195 71.95%
OATP1B1 inhibitior + 0.7859 78.59%
OATP1B3 inhibitior + 0.9190 91.90%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8298 82.98%
P-glycoprotein inhibitior + 0.6934 69.34%
P-glycoprotein substrate + 0.7488 74.88%
CYP3A4 substrate + 0.6756 67.56%
CYP2C9 substrate - 0.6043 60.43%
CYP2D6 substrate - 0.8413 84.13%
CYP3A4 inhibition - 0.6307 63.07%
CYP2C9 inhibition - 0.8396 83.96%
CYP2C19 inhibition - 0.8068 80.68%
CYP2D6 inhibition - 0.8884 88.84%
CYP1A2 inhibition - 0.7985 79.85%
CYP2C8 inhibition + 0.6065 60.65%
CYP inhibitory promiscuity - 0.9718 97.18%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7113 71.13%
Carcinogenicity (trinary) Non-required 0.5522 55.22%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.9528 95.28%
Skin irritation - 0.7717 77.17%
Skin corrosion - 0.9284 92.84%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3636 36.36%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5901 59.01%
skin sensitisation - 0.8395 83.95%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6662 66.62%
Acute Oral Toxicity (c) III 0.5928 59.28%
Estrogen receptor binding + 0.7386 73.86%
Androgen receptor binding + 0.7384 73.84%
Thyroid receptor binding + 0.5777 57.77%
Glucocorticoid receptor binding + 0.7625 76.25%
Aromatase binding + 0.5213 52.13%
PPAR gamma + 0.7092 70.92%
Honey bee toxicity - 0.8022 80.22%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9423 94.23%

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 98.25% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.36% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.79% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.46% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.71% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.32% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.81% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.02% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.99% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 89.50% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.97% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.79% 93.40%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.76% 94.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.21% 86.92%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.11% 90.08%
CHEMBL4072 P07858 Cathepsin B 84.09% 93.67%
CHEMBL4208 P20618 Proteasome component C5 83.76% 90.00%
CHEMBL1949 P62937 Cyclophilin A 82.46% 98.57%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.29% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.00% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.21% 99.17%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.45% 90.24%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.37% 93.65%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.04% 96.90%

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 162943704
LOTUS LTS0036492
wikiData Q105240965