Kalafungin

Details

• Internal ID: c11e813d-2818-43ef-ab39-928a573cfe3f
• Taxonomy: Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones
• IUPAC Name: (11R,15R,17R)-4-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione
• SMILES (Canonical): CC1C2=C(C3C(O1)CC(=O)O3)C(=O)C4=C(C2=O)C(=CC=C4)O
• SMILES (Isomeric): C[C@@H]1C2=C([C@@H]3[C@H](O1)CC(=O)O3)C(=O)C4=C(C2=O)C(=CC=C4)O
• InChI: InChI=1S/C16H12O6/c1-6-11-13(16-9(21-6)5-10(18)22-16)14(19)7-3-2-4-8(17)12(7)15(11)20/h2-4,6,9,16-17H,5H2,1H3/t6-,9-,16+/m1/s1
• InChI Key: XUWPJKDMEZSVTP-LTYMHZPRSA-N
• Popularity: 60 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₆
• Molecular Weight: 300.26 g/mol
• Exact Mass: 300.06338810 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 1.00

Synonyms

• Kalamycin
• 7HR91T5TGW
• Kalafungin (USAN)
• KALAFUNGIN [USAN]
• U-19,718
• cid_283138
• Kalafungina
• Kalafungine
• Kalafunginum
• NSC-137443
• U 19718
• KALAFUNGIN [INN]
• Kalafungin [USAN:INN]
• (+)-KALAFUNGIN
• Kalafungine [INN-French]
• Kalafunginum [INN-Latin]
• UNII-7HR91T5TGW
• Kalafungina [INN-Spanish]
• BDBM29507
• NSC 137443
• D04648
• Q27268319
• 2H-Furo(3,2-b)naphtho(2,3-d)pyran-2,6,11-trione, 3,3a,5,11b-tetrahydro-7-hydroxy-5-methyl-
• 3,3aalpha,5alpha,11balpha-Tetrahydro-7-hydroxy-5-methyl-2H-furo(3,2-B)naphtho-(2,3-D)pyran-2,6,11-trione
• IBIOTIC PRODUCED BY STREPTOMYCES TANASHIENSIS STRAIN KALA. (1) 2H-FURO(3,2-B)NAPHTHO(2,3-D)PYRAN-2,6,11-TRIONE, 3,3A,5,11B-TETRAHYDRO-7-HYDROXY-5-METHYL-

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	97.70%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	96.53%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	96.43%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.37%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.70%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.90%	91.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.30%	93.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.69%	89.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.50%	82.69%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.33%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.12%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.82%	93.40%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 443836
• LOTUS: LTS0131275
• wikiData: Q27268319