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(3S,6R,12S,14E,16R,18S)-3-[(1R)-1-hydroxyethyl]-6-[(4-hydroxy-3-iodophenyl)methyl]-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 c2466ec8-aab2-49ee-94ef-46f2553ed031
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6R,12S,14E,16R,18S)-3-[(1R)-1-hydroxyethyl]-6-[(4-hydroxy-3-iodophenyl)methyl]-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone
SMILES (Canonical) CC1CC(OC(=O)C(NC(=O)C(N(C(=O)CNC(=O)C(CC(=C1)C)C)C)CC2=CC(=C(C=C2)O)I)C(C)O)C
SMILES (Isomeric) C[C@@H]\1C[C@@H](OC(=O)[C@@H](NC(=O)[C@H](N(C(=O)CNC(=O)[C@H](C/C(=C1)/C)C)C)CC2=CC(=C(C=C2)O)I)[C@@H](C)O)C
InChI InChI=1S/C28H40IN3O7/c1-15-9-16(2)11-18(4)39-28(38)25(19(5)33)31-27(37)22(13-20-7-8-23(34)21(29)12-20)32(6)24(35)14-30-26(36)17(3)10-15/h7-9,12,16-19,22,25,33-34H,10-11,13-14H2,1-6H3,(H,30,36)(H,31,37)/b15-9+/t16-,17-,18-,19+,22+,25-/m0/s1
InChI Key HAFRFMAZZUSFCB-VRGRSKKVSA-N
Popularity 0 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,12S,14E,16R,18S)-3-[(1R)-1-hydroxyethyl]-6-[(4-hydroxy-3-iodophenyl)methyl]-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 + 0.8245 82.45%
Caco-2 - 0.8074 80.74%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4895 48.95%
OATP2B1 inhibitior - 0.5800 58.00%
OATP1B1 inhibitior + 0.8234 82.34%
OATP1B3 inhibitior + 0.9154 91.54%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7730 77.30%
P-glycoprotein inhibitior + 0.7097 70.97%
P-glycoprotein substrate + 0.8222 82.22%
CYP3A4 substrate + 0.6813 68.13%
CYP2C9 substrate - 0.6043 60.43%
CYP2D6 substrate - 0.8235 82.35%
CYP3A4 inhibition - 0.7811 78.11%
CYP2C9 inhibition - 0.8415 84.15%
CYP2C19 inhibition - 0.7453 74.53%
CYP2D6 inhibition - 0.8814 88.14%
CYP1A2 inhibition - 0.8183 81.83%
CYP2C8 inhibition + 0.6276 62.76%
CYP inhibitory promiscuity - 0.9627 96.27%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7813 78.13%
Carcinogenicity (trinary) Non-required 0.5526 55.26%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9489 94.89%
Skin irritation - 0.7680 76.80%
Skin corrosion - 0.9279 92.79%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4928 49.28%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5182 51.82%
skin sensitisation - 0.8435 84.35%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8626 86.26%
Acute Oral Toxicity (c) III 0.6017 60.17%
Estrogen receptor binding + 0.7074 70.74%
Androgen receptor binding + 0.7075 70.75%
Thyroid receptor binding + 0.5585 55.85%
Glucocorticoid receptor binding + 0.7589 75.89%
Aromatase binding + 0.5522 55.22%
PPAR gamma + 0.6927 69.27%
Honey bee toxicity - 0.7698 76.98%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9521 95.21%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.06% 85.14%
CHEMBL2581 P07339 Cathepsin D 99.01% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.10% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.51% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.24% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.54% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.47% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.27% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.25% 90.08%
CHEMBL4208 P20618 Proteasome component C5 90.64% 90.00%
CHEMBL1951 P21397 Monoamine oxidase A 90.61% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.11% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.55% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.04% 86.92%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.97% 94.00%
CHEMBL2535 P11166 Glucose transporter 85.94% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.94% 90.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.75% 92.88%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.74% 86.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.57% 96.38%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.49% 93.03%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 84.42% 93.65%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.41% 93.40%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.89% 90.93%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.06% 96.37%

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 11700264
LOTUS LTS0009214
wikiData Q105024845