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[(1R,4S,5S,12R,15S,16S)-2,13-Dioxo-16-(2-phenylacetyl)oxy-8-oxa-22,23,24-trithia-3,14-diazahexacyclo[10.9.3.01,14.03,12.04,10.015,20]tetracosa-6,9,17,19-tetraen-5-yl] (2R)-2-hydroxy-2-phenylacetate

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 ad6cbc54-a94c-47f6-b5e3-ae2a24a26d27
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name [(1R,4S,5S,12R,15S,16S)-2,13-dioxo-16-(2-phenylacetyl)oxy-8-oxa-22,23,24-trithia-3,14-diazahexacyclo[10.9.3.01,14.03,12.04,10.015,20]tetracosa-6,9,17,19-tetraen-5-yl] (2R)-2-hydroxy-2-phenylacetate
SMILES (Canonical) C1C2=CC=CC(C2N3C14C(=O)N5C6C(C=COC=C6CC5(C3=O)SSS4)OC(=O)C(C7=CC=CC=C7)O)OC(=O)CC8=CC=CC=C8
SMILES (Isomeric) C1C2=CC=C[C@@H]([C@H]2N3[C@]14C(=O)N5[C@@H]6[C@H](C=COC=C6C[C@]5(C3=O)SSS4)OC(=O)[C@@H](C7=CC=CC=C7)O)OC(=O)CC8=CC=CC=C8
InChI InChI=1S/C34H28N2O8S3/c37-26(16-20-8-3-1-4-9-20)43-24-13-7-12-22-17-33-31(40)36-28-23(18-34(36,46-47-45-33)32(41)35(33)27(22)24)19-42-15-14-25(28)44-30(39)29(38)21-10-5-2-6-11-21/h1-15,19,24-25,27-29,38H,16-18H2/t24-,25-,27-,28-,29+,33+,34+/m0/s1
InChI Key PKNBNLAMHBXNTK-TYQBLOPUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H28N2O8S3
Molecular Weight 688.80 g/mol
Exact Mass 688.10077938 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 4.36
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,4S,5S,12R,15S,16S)-2,13-Dioxo-16-(2-phenylacetyl)oxy-8-oxa-22,23,24-trithia-3,14-diazahexacyclo[10.9.3.01,14.03,12.04,10.015,20]tetracosa-6,9,17,19-tetraen-5-yl] (2R)-2-hydroxy-2-phenylacetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8356 83.56%
Caco-2 - 0.8466 84.66%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.4667 46.67%
OATP2B1 inhibitior - 0.8564 85.64%
OATP1B1 inhibitior + 0.8472 84.72%
OATP1B3 inhibitior + 0.9331 93.31%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7883 78.83%
BSEP inhibitior + 0.9492 94.92%
P-glycoprotein inhibitior + 0.8015 80.15%
P-glycoprotein substrate - 0.5315 53.15%
CYP3A4 substrate + 0.6892 68.92%
CYP2C9 substrate - 0.8117 81.17%
CYP2D6 substrate - 0.8310 83.10%
CYP3A4 inhibition - 0.7171 71.71%
CYP2C9 inhibition - 0.5779 57.79%
CYP2C19 inhibition - 0.6160 61.60%
CYP2D6 inhibition - 0.8499 84.99%
CYP1A2 inhibition - 0.7060 70.60%
CYP2C8 inhibition + 0.6043 60.43%
CYP inhibitory promiscuity - 0.6342 63.42%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8414 84.14%
Carcinogenicity (trinary) Non-required 0.5456 54.56%
Eye corrosion - 0.9794 97.94%
Eye irritation - 0.9172 91.72%
Skin irritation - 0.7586 75.86%
Skin corrosion - 0.9197 91.97%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5088 50.88%
Micronuclear + 0.9359 93.59%
Hepatotoxicity + 0.6875 68.75%
skin sensitisation - 0.8219 82.19%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.6694 66.94%
Acute Oral Toxicity (c) III 0.5601 56.01%
Estrogen receptor binding + 0.7894 78.94%
Androgen receptor binding + 0.7705 77.05%
Thyroid receptor binding + 0.5446 54.46%
Glucocorticoid receptor binding + 0.6896 68.96%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7375 73.75%
Honey bee toxicity - 0.6841 68.41%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9528 95.28%

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 97.16% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.41% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 96.39% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.92% 95.56%
CHEMBL6007 O75762 Transient receptor potential cation channel subfamily A member 1 92.27% 92.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.45% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.24% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 88.74% 91.19%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.03% 91.11%
CHEMBL3891 P07384 Calpain 1 85.21% 93.04%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.18% 92.62%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.22% 94.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.47% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.85% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.53% 97.09%
CHEMBL3902 P09211 Glutathione S-transferase Pi 81.18% 93.81%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.61% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.39% 100.00%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 80.22% 95.48%

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 20055949
LOTUS LTS0048929
wikiData Q105210505