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Dysidine

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 9d4a7d83-fe88-4a70-a7bb-49adac061545
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > O-benzoquinones
IUPAC Name 2-[[5-[[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid
SMILES (Canonical) CC1C2CCC=C(C2(CCC1(C)CC3=C(C(=CC(=O)C3=O)NCCS(=O)(=O)O)O)C)C
SMILES (Isomeric) C[C@@H]1[C@@H]2CCC=C([C@]2(CC[C@]1(C)CC3=C(C(=CC(=O)C3=O)NCCS(=O)(=O)O)O)C)C
InChI InChI=1S/C23H33NO6S/c1-14-6-5-7-17-15(2)22(3,8-9-23(14,17)4)13-16-20(26)18(12-19(25)21(16)27)24-10-11-31(28,29)30/h6,12,15,17,24,26H,5,7-11,13H2,1-4H3,(H,28,29,30)/t15-,17+,22-,23-/m1/s1
InChI Key JUZCKAMLAZUOHD-CIVZFWGOSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C23H33NO6S
Molecular Weight 451.60 g/mol
Exact Mass 451.20285895 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.50
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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2-[(4-hydroxy-3,6-dioxo-5-{[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl}cyclohexa-1,4-dien-1-yl)amino]ethanesulfonic acid
dicidin
CHEBI:65816
Q27134307
2-[[5-[[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid

2D Structure

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2D Structure of Dysidine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8198 81.98%
Caco-2 - 0.6456 64.56%
Blood Brain Barrier - 0.5144 51.44%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.3410 34.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8847 88.47%
OATP1B3 inhibitior + 0.9292 92.92%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7814 78.14%
BSEP inhibitior + 0.6645 66.45%
P-glycoprotein inhibitior - 0.4551 45.51%
P-glycoprotein substrate + 0.5597 55.97%
CYP3A4 substrate + 0.6741 67.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8500 85.00%
CYP3A4 inhibition - 0.9398 93.98%
CYP2C9 inhibition - 0.7488 74.88%
CYP2C19 inhibition - 0.7054 70.54%
CYP2D6 inhibition - 0.8543 85.43%
CYP1A2 inhibition - 0.7248 72.48%
CYP2C8 inhibition - 0.6414 64.14%
CYP inhibitory promiscuity - 0.8645 86.45%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) + 0.6300 63.00%
Carcinogenicity (trinary) Non-required 0.5915 59.15%
Eye corrosion - 0.9760 97.60%
Eye irritation - 0.9478 94.78%
Skin irritation - 0.7588 75.88%
Skin corrosion - 0.8974 89.74%
Ames mutagenesis - 0.6666 66.66%
Human Ether-a-go-go-Related Gene inhibition - 0.5207 52.07%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5399 53.99%
skin sensitisation - 0.8291 82.91%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6684 66.84%
Acute Oral Toxicity (c) III 0.6320 63.20%
Estrogen receptor binding - 0.5333 53.33%
Androgen receptor binding + 0.7492 74.92%
Thyroid receptor binding + 0.6447 64.47%
Glucocorticoid receptor binding + 0.8043 80.43%
Aromatase binding + 0.6786 67.86%
PPAR gamma + 0.6199 61.99%
Honey bee toxicity - 0.8210 82.10%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9721 97.21%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.64% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.50% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.10% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.40% 97.25%
CHEMBL4072 P07858 Cathepsin B 92.65% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.29% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 90.26% 94.75%
CHEMBL4040 P28482 MAP kinase ERK2 90.11% 83.82%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.91% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.18% 91.03%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.56% 91.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.52% 90.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.42% 96.90%
CHEMBL1871 P10275 Androgen Receptor 84.71% 96.43%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.52% 93.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.84% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.74% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.14% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.49% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.45% 97.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.20% 93.99%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.72% 82.69%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.51% 96.38%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.12% 97.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.78% 90.08%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.62% 96.67%

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 10321583
LOTUS LTS0247845
wikiData Q105135527