Fredericamycin A

Details

• Internal ID: 6732e222-c376-454d-a0a7-3620c7080dbc
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives
• IUPAC Name: (8S)-1',3',9-trihydroxy-6'-methoxy-3-[(1E,3E)-penta-1,3-dienyl]spiro[6,7-dihydro-2H-cyclopenta[g]isoquinoline-8,2'-cyclopenta[b]naphthalene]-1,4',5',8',9'-pentone
• SMILES (Canonical): CC=CC=CC1=CC2=CC3=C(C(=C2C(=O)N1)O)C4(CC3)C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=O)C=C(C6=O)OC)O
• SMILES (Isomeric): C/C=C/C=C/C1=CC2=CC3=C(C(=C2C(=O)N1)O)[C@@]4(CC3)C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=O)C=C(C6=O)OC)O
• InChI: InChI=1S/C30H21NO9/c1-3-4-5-6-14-10-13-9-12-7-8-30(22(12)26(36)17(13)29(39)31-14)27(37)20-21(28(30)38)25(35)19-18(24(20)34)15(32)11-16(40-2)23(19)33/h3-6,9-11,36-38H,7-8H2,1-2H3,(H,31,39)/b4-3+,6-5+/t30-/m0/s1
• InChI Key: NJLAGDPRCAPJIF-MHSJTTIKSA-N
• Popularity: 32 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₁NO₉
• Molecular Weight: 539.50 g/mol
• Exact Mass: 539.12163125 g/mol
• Topological Polar Surface Area (TPSA): 167.00 Ų
• XlogP: 3.90

Synonyms

• Fcrc-A48
• FDM A
• WSY58QC629
• NSC-305263
• 80455-68-1
• UNII-WSY58QC629
• FREDERICAMYCIN A [MI]
• CHEMBL256952
• orb3024816
• SCHEMBL2137782
• CHEBI:222882
• DTXSID001043900
• HY-N14429
• TN10105
• Q27292813
• (8S)-1',3',9-trihydroxy-6'-methoxy-3-[(1E,3E)-penta-1,3-dienyl]spiro[6,7-dihydro-2H-cyclopenta[g]isoquinoline-8,2'-cyclopenta[b]naphthalene]-1,4',5',8',9'-pentone
• Spiro(2H-benz(f)indene-2,8'-(8H)cyclopent(g)isoquinoline)-1,1',3,5,8(2'H)-pentone, 6',7'-dihydro-4,9,9'-trihydroxy-6-methoxy-3'-(1,3-pentadienyl)-, (E,E)-
• SPIRO(2H-BENZ(F)INDENE-2,8'-(8H)CYCLOPENT(G)ISOQUINOLINE)-1,1',3,5,8(2'H)-PENTONE, 6',7'-DIHYDRO-4,9,9'-TRIHYDROXY-6-METHOXY-3'-(1E,3E)-1,3-PENTADIEN-1-YL-, (2S)-
• Spiro(2H-benz(f)indene-2,8'-(8H)cyclopent(g)isoquinoline)-1,1',3,5,8,(2'H)-pentone, 6',7'-dihydro-4,9,9'-trihydroxy-6-methoxy-3'-(1,3-pentadienyl)-, (E,E)-

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
CHEMBL1937	Q92769	Histone deacetylase 2	99.47%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.76%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	97.79%	93.99%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.50%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.88%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.72%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.48%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	94.31%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.13%	94.45%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	92.48%	91.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.39%	94.00%
CHEMBL2535	P11166	Glucose transporter	91.33%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.68%	99.23%
CHEMBL4302	P08183	P-glycoprotein 1	87.52%	92.98%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	85.81%	91.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.89%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.73%	89.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.75%	95.56%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	83.31%	98.00%
CHEMBL290	Q13370	Phosphodiesterase 3B	82.99%	94.00%
CHEMBL230	P35354	Cyclooxygenase-2	81.89%	89.63%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.93%	91.07%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.56%	95.50%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.38%	94.42%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.17%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135427349
• LOTUS: LTS0230487
• wikiData: Q77571947