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(1'R,2R,4'R,6S,9E,11R,13Z,15E)-4',11-dihydroxy-2,4',9-trimethyl-1'-oxospiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-3',4,12-trione

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 1bbe97e1-c796-49c6-8d7b-7b62bad2730d
Taxonomy Organoheterocyclic compounds > Dithiolanes > 1,2-dithiolanes
IUPAC Name (1'R,2R,4'R,6S,9E,11R,13Z,15E)-4',11-dihydroxy-2,4',9-trimethyl-1'-oxospiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-3',4,12-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H26N2O6S3/c1-13-8-9-22(21(3,29)20(28)32-33(22)30)11-18(27)23-14(2)19-24-15(12-31-19)6-4-5-7-16(25)17(26)10-13/h4-7,10,12,14,17,26,29H,8-9,11H2,1-3H3,(H,23,27)/b6-4+,7-5-,13-10+/t14-,17-,21+,22+,33-/m1/s1
InChI Key ZHTRILQJTPJGNK-ZTVSMOTOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H26N2O6S3
Molecular Weight 510.70 g/mol
Exact Mass 510.09530007 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 2.38
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1'R,2R,4'R,6S,9E,11R,13Z,15E)-4',11-dihydroxy-2,4',9-trimethyl-1'-oxospiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-3',4,12-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8966 89.66%
Caco-2 - 0.8140 81.40%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Nucleus 0.4068 40.68%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8724 87.24%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7593 75.93%
BSEP inhibitior + 0.9577 95.77%
P-glycoprotein inhibitior - 0.5115 51.15%
P-glycoprotein substrate + 0.5328 53.28%
CYP3A4 substrate + 0.6739 67.39%
CYP2C9 substrate - 0.8014 80.14%
CYP2D6 substrate - 0.8707 87.07%
CYP3A4 inhibition - 0.6369 63.69%
CYP2C9 inhibition - 0.7031 70.31%
CYP2C19 inhibition - 0.6609 66.09%
CYP2D6 inhibition - 0.8662 86.62%
CYP1A2 inhibition - 0.7047 70.47%
CYP2C8 inhibition + 0.4871 48.71%
CYP inhibitory promiscuity - 0.8895 88.95%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.6300 63.00%
Carcinogenicity (trinary) Non-required 0.5560 55.60%
Eye corrosion - 0.9797 97.97%
Eye irritation - 0.9689 96.89%
Skin irritation - 0.7475 74.75%
Skin corrosion - 0.9051 90.51%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4188 41.88%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.6095 60.95%
skin sensitisation - 0.8236 82.36%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6416 64.16%
Acute Oral Toxicity (c) III 0.5617 56.17%
Estrogen receptor binding + 0.5896 58.96%
Androgen receptor binding + 0.7046 70.46%
Thyroid receptor binding + 0.5446 54.46%
Glucocorticoid receptor binding + 0.6585 65.85%
Aromatase binding + 0.5535 55.35%
PPAR gamma + 0.5225 52.25%
Honey bee toxicity - 0.7548 75.48%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9421 94.21%

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
CHEMBL1937 Q92769 Histone deacetylase 2 96.44% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.74% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.14% 97.25%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 92.23% 87.67%
CHEMBL2581 P07339 Cathepsin D 91.73% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.45% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.91% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.70% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.55% 94.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 87.38% 85.30%
CHEMBL3524 P56524 Histone deacetylase 4 86.52% 92.97%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.36% 93.03%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.32% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.12% 91.11%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.42% 96.67%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.35% 96.90%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 85.30% 81.11%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.94% 88.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.58% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.39% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.39% 93.00%
CHEMBL325 Q13547 Histone deacetylase 1 83.18% 95.92%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.04% 93.40%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 82.08% 85.49%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.31% 96.39%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.74% 90.08%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.29% 98.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.21% 96.09%

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 162850599
LOTUS LTS0154280
wikiData Q105376014