Chandrananimycin D

Details

• Internal ID: 0d8c2834-fa4c-4e03-9567-27742383f66b
• Taxonomy: Organoheterocyclic compounds > Benzoxazines > Phenoxazines
• IUPAC Name: 2-hydroxy-N-[8-(hydroxymethyl)-3-oxophenoxazin-2-yl]acetamide
• SMILES (Canonical): C1=CC2=C(C=C1CO)N=C3C=C(C(=O)C=C3O2)NC(=O)CO
• SMILES (Isomeric): C1=CC2=C(C=C1CO)N=C3C=C(C(=O)C=C3O2)NC(=O)CO
• InChI: InChI=1S/C15H12N2O5/c18-6-8-1-2-13-10(3-8)16-11-4-9(17-15(21)7-19)12(20)5-14(11)22-13/h1-5,18-19H,6-7H2,(H,17,21)
• InChI Key: OQMHQWLKGNKBET-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂N₂O₅
• Molecular Weight: 300.27 g/mol
• Exact Mass: 300.07462149 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: -0.70

Synonyms

• Chandrananomycin D
• CHEMBL1224595

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
CHEMBL1293277	O15118	Niemann-Pick C1 protein	97.49%	81.11%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	96.34%	87.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.58%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.56%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.88%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.42%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.97%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.19%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.57%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.59%	86.33%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.11%	94.42%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.00%	89.00%
CHEMBL2535	P11166	Glucose transporter	80.35%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.15%	94.45%

Plants that contains it

• Aglaia spectabilis
• Clibadium pentaneuron
• Coespeletia thyrsiformis f. marcanoi
• Croton bonplandianus
• Croton californicus
• Culcitium canescens
• Cymbopogon nardus
• Dendrobium rotundatum
• Malva verticillata
• Nolina erumpens
• Petasites paradoxus
• Philotheca fitzgeraldii
• Piptolepis leptospermoides
• Ratibida latipalearis
• Toxicodendron succedaneum
• Weddellina squamulosa

Cross-Links

• PubChem: 46939591
• NPASS: NPC57105
• ChEMBL: CHEMBL1224595
• LOTUS: LTS0189442
• wikiData: Q77513940