(+)-Mellein

Details

• Internal ID: 57adb834-7ca0-4d4f-a823-508e8a761f96
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
• SMILES (Canonical): CC1CC2=C(C(=CC=C2)O)C(=O)O1
• SMILES (Isomeric): C[C@H]1CC2=C(C(=CC=C2)O)C(=O)O1
• InChI: InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3/t6-/m0/s1
• InChI Key: KWILGNNWGSNMPA-LURJTMIESA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₃
• Molecular Weight: 178.18 g/mol
• Exact Mass: 178.062994177 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.40

Synonyms

• 62623-84-1
• CHEMBL4438912
• (3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
• 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-3-methyl-, (S)-
• SCHEMBL13925627
• DTXSID10448358
• BDBM50524012
• AKOS040762036
• (R,S)-8-Hydroxy-3-methyl-isochroman-1-one
• EN300-25695279
• (3S)-8-hydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.76%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.51%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	94.48%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.26%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.37%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	88.12%	94.73%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.32%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.56%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.64%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.52%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.27%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.20%	94.00%

Plants that contains it

• Carthamus arborescens
• Embelia madagascariensis
• Ficus formosana
• Garcinia bancana
• Heliotropium bovei
• Neonotonia wightii
• Podocytisus caramanicus
• Verbascum fruticulosum

Cross-Links

• PubChem: 10921069
• NPASS: NPC134358
• LOTUS: LTS0107387
• wikiData: Q82267325