(-)-Acuminatin

Details

• Internal ID: c69ac4f8-442e-4b27-bdfb-a72c9153cbf3
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran
• SMILES (Canonical): CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)OC)OC
• SMILES (Isomeric): C/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2C)C3=CC(=C(C=C3)OC)OC
• InChI: InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6-13,20H,1-5H3/b7-6+/t13-,20-/m0/s1
• InChI Key: ITFKWUHXYCXXFF-DTTGGASTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₄
• Molecular Weight: 340.40 g/mol
• Exact Mass: 340.16745924 g/mol
• Topological Polar Surface Area (TPSA): 36.90 Ų
• XlogP: 4.70

Synonyms

• 150134-24-0
• SCHEMBL11282787
• (2s,3s)-2,3-dihydro-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-(e-propenyl) benzofuran
• Benzofuran, 2-(3,4-dimethoxyphenyl)-2,3-dihydro-7-methoxy-3-methyl-5-(1-propenyl)-, (2S-(2alpha,3beta,5(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
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.41%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.22%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.07%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.24%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.48%	85.14%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	87.41%	97.31%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.99%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.50%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.04%	89.00%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	83.19%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	82.98%	94.73%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.85%	92.94%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	82.08%	94.03%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.27%	89.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.11%	95.89%
CHEMBL2535	P11166	Glucose transporter	80.94%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.93%	97.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.03%	97.21%

Plants that contains it

• Catalpa bignonioides
• Cirsium arvense var. integrifolium
• Entada phaseoloides
• Erymophyllum tenellum
• Esenbeckia nesiotica
• Hyptis tomentosa
• Ipomoea cristulata
• Machilus thunbergii
• Magnolia denudata
• Magnolia kachirachirai
• Myristica castaneifolia
• Myristica fragrans
• Nothofagus menziesii
• Pancratium trianthum
• Piper pedicellosum
• Rhodotypos scandens
• Xanthostemon oppositifolius

Cross-Links

• PubChem: 6442251
• NPASS: NPC115663
• LOTUS: LTS0003849
• wikiData: Q105120013