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(3S,6R,9S,12S,16R,18S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-3,7,9,12,16,18-hexamethyl-14-methylidene-1-oxa-4,7,10-triazacyclooctadecane-2,5,8,11,15-pentone

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 0b186c4a-c9cb-4dd7-820f-82bb6cf4973d
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6R,9S,12S,16R,18S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-3,7,9,12,16,18-hexamethyl-14-methylidene-1-oxa-4,7,10-triazacyclooctadecane-2,5,8,11,15-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H38ClN3O7/c1-14-10-16(3)25(35)30-18(5)27(37)32(7)22(13-20-8-9-23(33)21(29)12-20)26(36)31-19(6)28(38)39-17(4)11-15(2)24(14)34/h8-9,12,15-19,22,33H,1,10-11,13H2,2-7H3,(H,30,35)(H,31,36)/t15-,16+,17+,18+,19+,22-/m1/s1
InChI Key KQYPATLROLRBPQ-BFGKGAQZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H38ClN3O7
Molecular Weight 564.10 g/mol
Exact Mass 563.2398283 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.55
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,6R,9S,12S,16R,18S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-3,7,9,12,16,18-hexamethyl-14-methylidene-1-oxa-4,7,10-triazacyclooctadecane-2,5,8,11,15-pentone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9499 94.99%
Caco-2 - 0.7946 79.46%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.4647 46.47%
OATP2B1 inhibitior - 0.8547 85.47%
OATP1B1 inhibitior + 0.8200 82.00%
OATP1B3 inhibitior + 0.9144 91.44%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9068 90.68%
BSEP inhibitior + 0.7868 78.68%
P-glycoprotein inhibitior + 0.6946 69.46%
P-glycoprotein substrate + 0.5934 59.34%
CYP3A4 substrate + 0.6833 68.33%
CYP2C9 substrate + 0.5915 59.15%
CYP2D6 substrate - 0.8651 86.51%
CYP3A4 inhibition + 0.5919 59.19%
CYP2C9 inhibition - 0.7793 77.93%
CYP2C19 inhibition - 0.6468 64.68%
CYP2D6 inhibition - 0.8796 87.96%
CYP1A2 inhibition - 0.8086 80.86%
CYP2C8 inhibition + 0.5722 57.22%
CYP inhibitory promiscuity - 0.8487 84.87%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6941 69.41%
Carcinogenicity (trinary) Non-required 0.5345 53.45%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9445 94.45%
Skin irritation - 0.7663 76.63%
Skin corrosion - 0.9252 92.52%
Ames mutagenesis - 0.5537 55.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6640 66.40%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8395 83.95%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7157 71.57%
Acute Oral Toxicity (c) III 0.6077 60.77%
Estrogen receptor binding + 0.6762 67.62%
Androgen receptor binding + 0.7075 70.75%
Thyroid receptor binding + 0.5754 57.54%
Glucocorticoid receptor binding + 0.7309 73.09%
Aromatase binding + 0.5507 55.07%
PPAR gamma + 0.7400 74.00%
Honey bee toxicity - 0.8069 80.69%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9873 98.73%

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 98.23% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.07% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.57% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.86% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.15% 96.09%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 94.35% 92.29%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.28% 95.56%
CHEMBL217 P14416 Dopamine D2 receptor 91.64% 95.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.43% 86.33%
CHEMBL4208 P20618 Proteasome component C5 89.71% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.83% 94.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.60% 93.40%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.00% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.94% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.40% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.95% 97.09%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.21% 85.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.99% 99.15%
CHEMBL3384 Q16512 Protein kinase N1 82.30% 80.71%
CHEMBL3401 O75469 Pregnane X receptor 81.78% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.77% 89.34%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.05% 86.92%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.38% 90.08%

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 10603004
LOTUS LTS0067817
wikiData Q105144876