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[(1R,3S,4S,5R,5'R,7R,10R)-3-Acetyloxy-10-(hydroxymethyl)-4',4',5',16-tetramethyl-3',9,15-trioxospiro[11,12,13,14-tetrathia-8,16-diazatetracyclo[8.4.2.01,8.03,7]hexadecane-5,2'-oxolane]-4-yl] acetate

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 9d06bb24-9bb4-4911-9b1c-aca6df57f4ee
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name [(1R,3S,4S,5R,5'R,7R,10R)-3-acetyloxy-10-(hydroxymethyl)-4',4',5',16-tetramethyl-3',9,15-trioxospiro[11,12,13,14-tetrathia-8,16-diazatetracyclo[8.4.2.01,8.03,7]hexadecane-5,2'-oxolane]-4-yl] acetate
SMILES (Canonical) CC1C(C(=O)C2(O1)CC3C(C2OC(=O)C)(CC45N3C(=O)C(N(C4=O)C)(SSSS5)CO)OC(=O)C)(C)C
SMILES (Isomeric) C[C@@H]1C(C(=O)[C@@]2(O1)C[C@@H]3[C@]([C@@H]2OC(=O)C)(C[C@]45N3C(=O)[C@](N(C4=O)C)(SSSS5)CO)OC(=O)C)(C)C
InChI InChI=1S/C22H28N2O9S4/c1-10-18(4,5)14(28)19(32-10)7-13-20(33-12(3)27,15(19)31-11(2)26)8-21-16(29)23(6)22(9-25,17(30)24(13)21)35-37-36-34-21/h10,13,15,25H,7-9H2,1-6H3/t10-,13-,15-,19+,20+,21-,22-/m1/s1
InChI Key FPOCEOORHZHPFG-FWVPEBJBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C22H28N2O9S4
Molecular Weight 592.70 g/mol
Exact Mass 592.06776517 g/mol
Topological Polar Surface Area (TPSA) 241.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 1.53
H-Bond Acceptor 13
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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TAN 1496E
RefChem:932548
TAN 1496 E
[(1R,3S,4S,5R,5'R,7R,10R)-3-Acetyloxy-10-(hydroxymethyl)-4',4',5',16-tetramethyl-3',9,15-trioxospiro[11,12,13,14-tetrathia-8,16-diazatetracyclo[8.4.2.01,8.03,7]hexadecane-5,2'-oxolane]-4-yl] acetate
CHEBI:215225

2D Structure

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2D Structure of [(1R,3S,4S,5R,5'R,7R,10R)-3-Acetyloxy-10-(hydroxymethyl)-4',4',5',16-tetramethyl-3',9,15-trioxospiro[11,12,13,14-tetrathia-8,16-diazatetracyclo[8.4.2.01,8.03,7]hexadecane-5,2'-oxolane]-4-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5462 54.62%
Caco-2 - 0.7385 73.85%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4948 49.48%
OATP2B1 inhibitior - 0.8598 85.98%
OATP1B1 inhibitior + 0.8321 83.21%
OATP1B3 inhibitior + 0.9307 93.07%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.4667 46.67%
P-glycoprotein inhibitior + 0.6688 66.88%
P-glycoprotein substrate + 0.5645 56.45%
CYP3A4 substrate + 0.7012 70.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8510 85.10%
CYP3A4 inhibition - 0.8990 89.90%
CYP2C9 inhibition - 0.7622 76.22%
CYP2C19 inhibition - 0.7286 72.86%
CYP2D6 inhibition - 0.9081 90.81%
CYP1A2 inhibition - 0.8127 81.27%
CYP2C8 inhibition - 0.6410 64.10%
CYP inhibitory promiscuity - 0.9349 93.49%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6130 61.30%
Eye corrosion - 0.9806 98.06%
Eye irritation - 0.9210 92.10%
Skin irritation - 0.7599 75.99%
Skin corrosion - 0.9153 91.53%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5714 57.14%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5197 51.97%
skin sensitisation - 0.8375 83.75%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.7153 71.53%
Acute Oral Toxicity (c) III 0.5294 52.94%
Estrogen receptor binding + 0.8286 82.86%
Androgen receptor binding + 0.7759 77.59%
Thyroid receptor binding + 0.6103 61.03%
Glucocorticoid receptor binding + 0.5919 59.19%
Aromatase binding + 0.5970 59.70%
PPAR gamma + 0.6969 69.69%
Honey bee toxicity - 0.7781 77.81%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5174 51.74%
Fish aquatic toxicity + 0.8213 82.13%

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 98.02% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.13% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.61% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.78% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.14% 86.33%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 86.56% 92.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.43% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.51% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.36% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.89% 91.19%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.44% 91.24%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 80.70% 95.27%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.69% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 80.27% 98.59%

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 10348440
LOTUS LTS0264472
wikiData Q77497942