Secoemestrin C1

Details

• Internal ID: c98184c0-eda2-46e5-8650-50b98c2a94ed
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters
• IUPAC Name: [(1R,8S,9S)-12-benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.01,10.03,9]hexadeca-3,6-dien-8-yl] 3,4-dihydroxybenzoate
• SMILES (Canonical): CN1C(=O)C23CC4=COC=CC(C4N2C(=O)C1(SS3)CC5=CC=CC=C5)OC(=O)C6=CC(=C(C=C6)O)O
• SMILES (Isomeric): CN1C(=O)[C@]23CC4=COC=C[C@@H]([C@H]4N2C(=O)C1(SS3)CC5=CC=CC=C5)OC(=O)C6=CC(=C(C=C6)O)O
• InChI: InChI=1S/C26H22N2O7S2/c1-27-23(32)26-13-17-14-34-10-9-20(35-22(31)16-7-8-18(29)19(30)11-16)21(17)28(26)24(33)25(27,36-37-26)12-15-5-3-2-4-6-15/h2-11,14,20-21,29-30H,12-13H2,1H3/t20-,21-,25?,26+/m0/s1
• InChI Key: MAMPLLWSVYHHFB-XBIDAJIZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₂N₂O₇S₂
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.08684339 g/mol
• Topological Polar Surface Area (TPSA): 167.00 Ų
• XlogP: 2.20

Synonyms

There are no found synonyms.

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
CHEMBL2581	P07339	Cathepsin D	98.83%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	97.93%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.86%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.76%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.58%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.74%	95.56%
CHEMBL4208	P20618	Proteasome component C5	90.10%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.75%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.25%	89.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.92%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.05%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.77%	99.23%
CHEMBL3891	P07384	Calpain 1	83.18%	93.04%
CHEMBL340	P08684	Cytochrome P450 3A4	81.27%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.08%	92.62%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.70%	85.11%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.14%	92.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585828
• LOTUS: LTS0076109
• wikiData: Q77492695