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WS9326H

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 9dfe302a-320e-4953-a9e8-c93bc0582008
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (4S)-4-amino-4-[(1S)-3-[[(3S,6S,9S,12R,15S,21S,22R)-6-(2-amino-2-oxoethyl)-12-benzyl-9-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-[(4-hydroxyphenyl)methylidene]-19,22-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-3-oxo-1-(2-pent-1-enylphenyl)propyl]-5-oxo-N-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pyrazole-3-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C63H84N12O19/c1-7-8-10-17-37-18-13-14-19-39(37)40(63(65)53(73-74-62(63)93)59(90)66-29-46(80)52(84)47(81)31-77)27-49(83)71-51-34(5)94-61(92)44(30-76)70-55(86)43(28-48(64)82)69-58(89)50(33(4)78)72-56(87)42(25-35-15-11-9-12-16-35)67-54(85)41(24-32(2)3)68-57(88)45(75(6)60(51)91)26-36-20-22-38(79)23-21-36/h9-23,26,32-34,40-44,46-47,50-52,76-81,84H,7-8,24-25,27-31,65H2,1-6H3,(H2,64,82)(H,66,90)(H,67,85)(H,68,88)(H,69,89)(H,70,86)(H,71,83)(H,72,87)(H,74,93)/t33-,34+,40-,41-,42+,43-,44-,46+,47+,50-,51-,52-,63-/m0/s1
InChI Key VTJIYRYGZPFXBX-DJWHWHHSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C63H84N12O19
Molecular Weight 1313.40 g/mol
Exact Mass 1312.59756850 g/mol
Topological Polar Surface Area (TPSA) 502.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -4.06
H-Bond Acceptor 21
H-Bond Donor 17
Rotatable Bonds 23

Synonyms

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RefChem:195025
(4S)-4-amino-4-((1S)-3-(((3S,6S,9S,12R,15S,18E,22R)-6-(2-amino-2-oxoethyl)-12-benzyl-9-((1S)-1-hydroxyethyl)-3-(hydroxymethyl)-18-((4-hydroxyphenyl)methylidene)-19,22-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl)amino)-3-oxo-1-(2-((Z)-pent-1-enyl)phenyl)propyl)-5-oxo-N-((2R,3S,4R)-2,3,4,5-tetrahydroxypentyl)-1H-pyrazole-3-carboxamide
(4S)-4-amino-4-[(1S)-3-[[(3S,6S,9S,12R,15S,18E,22R)-6-(2-amino-2-oxoethyl)-12-benzyl-9-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-[(4-hydroxyphenyl)methylidene]-19,22-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-3-oxo-1-[2-[(Z)-pent-1-enyl]phenyl]propyl]-5-oxo-N-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pyrazole-3-carboxamide
CHEBI:216984

2D Structure

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2D Structure of WS9326H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6389 63.89%
Caco-2 - 0.8646 86.46%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4407 44.07%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8043 80.43%
OATP1B3 inhibitior + 0.9190 91.90%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9533 95.33%
P-glycoprotein inhibitior + 0.7424 74.24%
P-glycoprotein substrate + 0.8754 87.54%
CYP3A4 substrate + 0.7519 75.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8466 84.66%
CYP3A4 inhibition - 0.5287 52.87%
CYP2C9 inhibition - 0.8096 80.96%
CYP2C19 inhibition - 0.7742 77.42%
CYP2D6 inhibition - 0.8840 88.40%
CYP1A2 inhibition - 0.8444 84.44%
CYP2C8 inhibition + 0.8419 84.19%
CYP inhibitory promiscuity - 0.9301 93.01%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.5365 53.65%
Eye corrosion - 0.9810 98.10%
Eye irritation - 0.8963 89.63%
Skin irritation - 0.7529 75.29%
Skin corrosion - 0.9194 91.94%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7163 71.63%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.6073 60.73%
skin sensitisation - 0.8193 81.93%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.6789 67.89%
Acute Oral Toxicity (c) III 0.6070 60.70%
Estrogen receptor binding + 0.6026 60.26%
Androgen receptor binding + 0.7688 76.88%
Thyroid receptor binding + 0.7612 76.12%
Glucocorticoid receptor binding + 0.8029 80.29%
Aromatase binding + 0.7577 75.77%
PPAR gamma + 0.8005 80.05%
Honey bee toxicity - 0.6332 63.32%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9383 93.83%

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 99.74% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.90% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.65% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.13% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.82% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.42% 97.64%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.01% 96.47%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.79% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.11% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.40% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.21% 99.17%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.69% 97.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.47% 89.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.00% 95.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 88.68% 80.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.35% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.76% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.37% 97.09%
CHEMBL2535 P11166 Glucose transporter 84.13% 98.75%
CHEMBL3891 P07384 Calpain 1 84.10% 93.04%
CHEMBL221 P23219 Cyclooxygenase-1 83.88% 90.17%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.83% 89.67%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.21% 96.37%
CHEMBL3401 O75469 Pregnane X receptor 82.40% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.13% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 81.24% 90.20%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.98% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.86% 96.90%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.42% 96.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.14% 98.05%

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 139591140
LOTUS LTS0168503
wikiData Q105292772