CID 11422342

Details

• Internal ID: 00f8aade-56c8-45d8-af2b-ec0d106223ba
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: (1R,3S,9S,23S,24R,33R)-23,33-dihydroxy-15,19-dimethoxy-29-methyl-6,10,17-trioxa-25,26,27-trithia-2,29-diazaheptacyclo[22.3.2.11,4.12,24.112,16.118,22.03,9]tritriaconta-4,7,12(32),13,15,18,20,22(31)-octaene-11,28,30-trione
• SMILES (Canonical): CN1C(=O)C23C(C4=COC=CC5C4N2C(=O)C1(C(C6=CC(=C(C=C6)OC)OC7=C(C=CC(=C7)C(=O)O5)OC)O)SSS3)O
• SMILES (Isomeric): CN1C(=O)[C@]23[C@@H](C4=COC=C[C@H]5[C@H]4N2C(=O)[C@@]1([C@H](C6=CC(=C(C=C6)OC)OC7=C(C=CC(=C7)C(=O)O5)OC)O)SSS3)O
• InChI: InChI=1S/C28H24N2O10S3/c1-29-25(34)28-23(32)15-12-38-9-8-18-21(15)30(28)26(35)27(29,41-43-42-28)22(31)13-4-6-16(36-2)19(10-13)39-20-11-14(24(33)40-18)5-7-17(20)37-3/h4-12,18,21-23,31-32H,1-3H3/t18-,21-,22-,23+,27+,28+/m0/s1
• InChI Key: MEOWQXLCYBXMOB-KCEIGVIJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₄N₂O₁₀S₃
• Molecular Weight: 644.70 g/mol
• Exact Mass: 644.05930849 g/mol
• Topological Polar Surface Area (TPSA): 220.00 Ų
• XlogP: 0.70

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.11%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.95%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.66%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.04%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.93%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.27%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.13%	86.92%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.59%	93.40%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.07%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.44%	85.14%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.94%	95.78%
CHEMBL3891	P07384	Calpain 1	82.26%	93.04%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.25%	92.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.81%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11422342
• LOTUS: LTS0080997
• wikiData: Q105162338