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Sirodesmin J

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 71d188e1-6217-45a9-9553-fec5ab41723d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name [(1R,3S,4S,5S,5'R,7R,10R)-3-hydroxy-10-(hydroxymethyl)-4',4',5',15-tetramethyl-3',9,14-trioxospiro[11,12,13-trithia-8,15-diazatetracyclo[8.3.2.01,8.03,7]pentadecane-5,2'-oxolane]-4-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H26N2O8S3/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,32-33-31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3/t9-,11-,13+,17+,18-,19-,20-/m1/s1
InChI Key YORDWFCXQCUPHI-OQIMMBKLSA-N
Popularity 16 references in papers

Physical and Chemical Properties

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Molecular Formula C20H26N2O8S3
Molecular Weight 518.60 g/mol
Exact Mass 518.08512931 g/mol
Topological Polar Surface Area (TPSA) 210.00 Ų
XlogP -0.20
Atomic LogP (AlogP) 0.31
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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[(1R,3S,4S,5S,5'R,7R,10R)-3-hydroxy-10-(hydroxymethyl)-4',4',5',15-tetramethyl-3',9,14-trioxospiro[11,12,13-trithia-8,15-diazatetracyclo[8.3.2.01,8.03,7]pentadecane-5,2'-oxolane]-4-yl] acetate
((1R,3S,4S,5S,5'R,7R,10R)-3-hydroxy-10-(hydroxymethyl)-4',4',5',15-tetramethyl-3',9,14-trioxospiro(11,12,13-trithia-8,15-diazatetracyclo(8.3.2.01,8.03,7)pentadecane-5,2'-oxolane)-4-yl) acetate
RefChem:183236
53078-54-9
CHEMBL471147
CHEBI:216083

2D Structure

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2D Structure of Sirodesmin J

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5145 51.45%
Caco-2 - 0.6672 66.72%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Lysosomes 0.4042 40.42%
OATP2B1 inhibitior - 0.8597 85.97%
OATP1B1 inhibitior + 0.8374 83.74%
OATP1B3 inhibitior + 0.9333 93.33%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.6070 60.70%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate + 0.5393 53.93%
CYP3A4 substrate + 0.7016 70.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8545 85.45%
CYP3A4 inhibition - 0.8000 80.00%
CYP2C9 inhibition - 0.7748 77.48%
CYP2C19 inhibition - 0.7557 75.57%
CYP2D6 inhibition - 0.8936 89.36%
CYP1A2 inhibition - 0.8045 80.45%
CYP2C8 inhibition - 0.6911 69.11%
CYP inhibitory promiscuity - 0.9286 92.86%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5977 59.77%
Eye corrosion - 0.9809 98.09%
Eye irritation - 0.9308 93.08%
Skin irritation - 0.7578 75.78%
Skin corrosion - 0.9159 91.59%
Ames mutagenesis - 0.5554 55.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5068 50.68%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5322 53.22%
skin sensitisation - 0.8345 83.45%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.7012 70.12%
Acute Oral Toxicity (c) III 0.5233 52.33%
Estrogen receptor binding + 0.7824 78.24%
Androgen receptor binding + 0.7741 77.41%
Thyroid receptor binding + 0.6322 63.22%
Glucocorticoid receptor binding + 0.5919 59.19%
Aromatase binding + 0.5491 54.91%
PPAR gamma + 0.6539 65.39%
Honey bee toxicity - 0.7796 77.96%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5550 55.50%
Fish aquatic toxicity + 0.8407 84.07%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.37% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.90% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.54% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.12% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.55% 96.77%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.09% 91.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.83% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.57% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.53% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.88% 89.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.48% 89.50%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 80.98% 95.27%
CHEMBL340 P08684 Cytochrome P450 3A4 80.54% 91.19%

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 14540499
LOTUS LTS0031285
wikiData Q77498985