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[(1R,4S,5S,12R,15S,16S)-16-[(2R)-2-Hydroxy-2-phenylacetyl]oxy-2,13-dioxo-8,19-dioxa-23,24,25,26-tetrathia-3,14-diazahexacyclo[10.10.4.01,14.03,12.04,10.015,21]hexacosa-6,9,17,20-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 0fa28c4e-a03e-41a5-85e5-0221ef7fee3c
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)-16-[(2R)-2-hydroxy-2-phenylacetyl]oxy-2,13-dioxo-8,19-dioxa-23,24,25,26-tetrathia-3,14-diazahexacyclo[10.10.4.01,14.03,12.04,10.015,21]hexacosa-6,9,17,20-tetraen-5-yl] (2R)-2-hydroxy-2-phenylacetate
SMILES (Canonical) C1C2=COC=CC(C2N3C14C(=O)N5C6C(C=COC=C6CC5(C3=O)SSSS4)OC(=O)C(C7=CC=CC=C7)O)OC(=O)C(C8=CC=CC=C8)O
SMILES (Isomeric) C1C2=COC=C[C@@H]([C@H]2N3[C@]14C(=O)N5[C@@H]6[C@H](C=COC=C6C[C@]5(C3=O)SSSS4)OC(=O)[C@@H](C7=CC=CC=C7)O)OC(=O)[C@@H](C8=CC=CC=C8)O
InChI InChI=1S/C34H28N2O10S4/c37-27(19-7-3-1-4-8-19)29(39)45-23-11-13-43-17-21-15-33-32(42)36-26-22(16-34(36,48-50-49-47-33)31(41)35(33)25(21)23)18-44-14-12-24(26)46-30(40)28(38)20-9-5-2-6-10-20/h1-14,17-18,23-28,37-38H,15-16H2/t23-,24-,25-,26-,27+,28+,33+,34+/m0/s1
InChI Key DEIRUUOMXKDMID-AJZMXCLKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H28N2O10S4
Molecular Weight 752.90 g/mol
Exact Mass 752.06267979 g/mol
Topological Polar Surface Area (TPSA) 253.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 4.43
H-Bond Acceptor 14
H-Bond Donor 2
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)-16-[(2R)-2-Hydroxy-2-phenylacetyl]oxy-2,13-dioxo-8,19-dioxa-23,24,25,26-tetrathia-3,14-diazahexacyclo[10.10.4.01,14.03,12.04,10.015,21]hexacosa-6,9,17,20-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 + 0.8075 80.75%
Caco-2 - 0.8533 85.33%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.4567 45.67%
OATP2B1 inhibitior - 0.7153 71.53%
OATP1B1 inhibitior + 0.8974 89.74%
OATP1B3 inhibitior + 0.9352 93.52%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9133 91.33%
BSEP inhibitior + 0.9522 95.22%
P-glycoprotein inhibitior + 0.7931 79.31%
P-glycoprotein substrate - 0.7686 76.86%
CYP3A4 substrate + 0.6245 62.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8118 81.18%
CYP3A4 inhibition - 0.7205 72.05%
CYP2C9 inhibition - 0.6182 61.82%
CYP2C19 inhibition - 0.6470 64.70%
CYP2D6 inhibition - 0.8370 83.70%
CYP1A2 inhibition - 0.6890 68.90%
CYP2C8 inhibition - 0.7358 73.58%
CYP inhibitory promiscuity - 0.6728 67.28%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8314 83.14%
Carcinogenicity (trinary) Non-required 0.5600 56.00%
Eye corrosion - 0.9792 97.92%
Eye irritation - 0.9065 90.65%
Skin irritation - 0.7554 75.54%
Skin corrosion - 0.9208 92.08%
Ames mutagenesis - 0.5954 59.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.9300 93.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8277 82.77%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6439 64.39%
Acute Oral Toxicity (c) III 0.5471 54.71%
Estrogen receptor binding + 0.8084 80.84%
Androgen receptor binding + 0.7720 77.20%
Thyroid receptor binding + 0.5580 55.80%
Glucocorticoid receptor binding + 0.6681 66.81%
Aromatase binding + 0.5276 52.76%
PPAR gamma + 0.7463 74.63%
Honey bee toxicity - 0.6961 69.61%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9742 97.42%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.15% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.12% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 91.89% 91.19%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.48% 94.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.15% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.97% 91.11%
CHEMBL2581 P07339 Cathepsin D 90.96% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 88.94% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.43% 99.23%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.95% 94.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.63% 86.33%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.04% 94.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.68% 97.09%
CHEMBL6007 O75762 Transient receptor potential cation channel subfamily A member 1 82.45% 92.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.16% 95.50%
CHEMBL5028 O14672 ADAM10 81.08% 97.50%
CHEMBL4208 P20618 Proteasome component C5 80.89% 90.00%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 80.70% 95.48%

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 10078802
LOTUS LTS0155498
wikiData Q104977274