[(4S,5S)-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

Details

• Internal ID: 80997e46-31b8-48d7-bb09-f73c12214d24
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: [(4S,5S)-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
• 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-CQYRBGJRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• 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

Synonyms

• [(4S,5S)-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
• (5S,5aS)-7,14-Dioxo-12-[(phenylacetyl)oxy]-5,5a,12,12a-tetrahydro-7H,8H,14H,15H-7a,14a-epitrithiooxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-5-yl (2R)-hydroxy(phenyl)acetate
• 7,14-Dioxo-12-[(phenylacetyl)oxy]-5,5a,12,12a-tetrahydro-7H,8H,14H,15H-7a,14a-epitrithiooxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-5-yl hydroxy(phenyl)acetate
• Benzeneacetic acid, alpha-hydroxy-, (5S,5aS,7aR,12S,12aS,14aR)-5,5a,12,12a-tetrahydro-7,14-dioxo-12-((phenylacetyl)oxy)-8H,15H-7a,14a-epitrithio-7H,14H-oxepino(3'',4'':4',5')pyrrolo(1',2':4,5)pyrazino(1,2-a)indol-5-yl ester, (alphaR)-
• Benzeneacetic acid, alpha-hydroxy-, 5,5a,12,12a-tetrahydro-7,14-dioxo-12-((phenylacetyl)oxy)-8H,15H-7a,14a-epitrithio-7H,14H-oxepino(3'',4'':4',5')pyrrolo(1',2':4,5)pyrazino(1,2-a)indol-5-yl ester, (5S-(5alpha(S*),5aalpha,7abeta,12alpha,12aalpha,14abeta))-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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

There are no matching plants.

Cross-Links

• PubChem: 3083065
• LOTUS: LTS0080118
• wikiData: Q82899876