5-methoxycochlione B

Details

• Internal ID: 37365a92-5800-432d-8778-0b7911f15a27
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (1aS,2R,3S,7bS)-2-hydroxy-3-methoxy-6,6-dimethyl-2,3,5,7b-tetrahydro-1aH-oxireno[2,3-h]chromen-4-one
• SMILES (Canonical): CC1(CC(=O)C2=C(O1)C3C(O3)C(C2OC)O)C
• SMILES (Isomeric): CC1(CC(=O)C2=C(O1)[C@@H]3[C@@H](O3)[C@@H]([C@H]2OC)O)C
• InChI: InChI=1S/C12H16O5/c1-12(2)4-5(13)6-8(15-3)7(14)10-11(16-10)9(6)17-12/h7-8,10-11,14H,4H2,1-3H3/t7-,8+,10+,11-/m1/s1
• InChI Key: VHCLDFUKOVJFAN-YKDSUIRESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₅
• Molecular Weight: 240.25 g/mol
• Exact Mass: 240.09977361 g/mol
• Topological Polar Surface Area (TPSA): 68.30 Ų
• XlogP: -1.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.37%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.64%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.86%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.30%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.24%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.22%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.17%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.04%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.30%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.05%	96.77%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.41%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684079
• LOTUS: LTS0207961
• wikiData: Q105286306