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[2,13-Dioxo-16-(2-phenylacetyl)oxy-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,17,19-tetraen-5-yl] 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 befe5158-f9cf-429c-94fd-aa76da53e63e
Taxonomy Organoheterocyclic compounds > Diazinanes > Piperazines > Thiodioxopiperazines > Epipolythiodioxopiperazines
IUPAC Name [2,13-dioxo-16-(2-phenylacetyl)oxy-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,17,19-tetraen-5-yl] 2-hydroxy-2-phenylacetate
SMILES (Canonical) C1C2=CC=CC(C2N3C14C(=O)N5C6C(C=COC=C6CC5(C3=O)SS4)OC(=O)C(C7=CC=CC=C7)O)OC(=O)CC8=CC=CC=C8
SMILES (Isomeric) C1C2=CC=CC(C2N3C14C(=O)N5C6C(C=COC=C6CC5(C3=O)SS4)OC(=O)C(C7=CC=CC=C7)O)OC(=O)CC8=CC=CC=C8
InChI InChI=1S/C34H28N2O8S2/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(36,46-45-33)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
InChI Key JJGPWGDUIHLXRM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H28N2O8S2
Molecular Weight 656.70 g/mol
Exact Mass 656.12870820 g/mol
Topological Polar Surface Area (TPSA) 173.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.71
H-Bond Acceptor 10
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 [2,13-Dioxo-16-(2-phenylacetyl)oxy-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,17,19-tetraen-5-yl] 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 + 0.8564 85.64%
Caco-2 - 0.8462 84.62%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.4744 47.44%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.8606 86.06%
OATP1B3 inhibitior + 0.9319 93.19%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7633 76.33%
BSEP inhibitior + 0.9489 94.89%
P-glycoprotein inhibitior + 0.7991 79.91%
P-glycoprotein substrate - 0.5462 54.62%
CYP3A4 substrate + 0.6813 68.13%
CYP2C9 substrate - 0.8117 81.17%
CYP2D6 substrate - 0.8310 83.10%
CYP3A4 inhibition - 0.7308 73.08%
CYP2C9 inhibition - 0.5587 55.87%
CYP2C19 inhibition - 0.6143 61.43%
CYP2D6 inhibition - 0.8448 84.48%
CYP1A2 inhibition - 0.7054 70.54%
CYP2C8 inhibition + 0.6050 60.50%
CYP inhibitory promiscuity - 0.5947 59.47%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5498 54.98%
Eye corrosion - 0.9808 98.08%
Eye irritation - 0.9189 91.89%
Skin irritation - 0.7593 75.93%
Skin corrosion - 0.9223 92.23%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.9159 91.59%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.8206 82.06%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6328 63.28%
Acute Oral Toxicity (c) III 0.5600 56.00%
Estrogen receptor binding + 0.7831 78.31%
Androgen receptor binding + 0.7699 76.99%
Thyroid receptor binding + 0.5395 53.95%
Glucocorticoid receptor binding + 0.6864 68.64%
Aromatase binding - 0.5246 52.46%
PPAR gamma + 0.7276 72.76%
Honey bee toxicity - 0.6810 68.10%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9439 94.39%

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
CHEMBL2581 P07339 Cathepsin D 97.43% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.89% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.54% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.92% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.37% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 90.70% 91.19%
CHEMBL6007 O75762 Transient receptor potential cation channel subfamily A member 1 90.37% 92.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.38% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.01% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.39% 92.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.14% 85.14%
CHEMBL3891 P07384 Calpain 1 84.74% 93.04%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.88% 94.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.27% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.27% 99.23%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.71% 94.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.53% 97.09%
CHEMBL3902 P09211 Glutathione S-transferase Pi 81.34% 93.81%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.82% 94.08%

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 14485517
LOTUS LTS0084946
wikiData Q104169595