Melacacidin

Details

• Internal ID: 8a61fad5-d1dc-4cdf-9b7d-d6a98bf32538
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Leucoanthocyanidins
• IUPAC Name: (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,7,8-tetrol
• SMILES (Canonical): C1=CC(=C(C=C1C2C(C(C3=C(O2)C(=C(C=C3)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1[C@@H]2[C@@H]([C@@H](C3=C(O2)C(=C(C=C3)O)O)O)O)O)O
• InChI: InChI=1S/C15H14O7/c16-8-3-1-6(5-10(8)18)14-13(21)11(19)7-2-4-9(17)12(20)15(7)22-14/h1-5,11,13-14,16-21H/t11-,13-,14-/m1/s1
• InChI Key: JEUXGAUBSWADEA-MRVWCRGKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₇
• Molecular Weight: 306.27 g/mol
• Exact Mass: 306.07395278 g/mol
• Topological Polar Surface Area (TPSA): 131.00 Ų
• XlogP: 0.30

Synonyms

• 38081-16-2
• Epimesquitol-4alpha-ol
• M23MQJ2D23
• NSC93086
• (-)-Melacacidin
• 3,3',4,4',7,8-Hexahydroxyflavan
• Melacacidin, (-)-
• UNII-M23MQJ2D23
• SCHEMBL2146441
• DTXSID60959025
• EPIMESQUITOL-4.ALPHA.-OL
• LMPK12020192
• NSC-93086
• Q6810939
• (2R,3R,4R)-2-(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-2H-1-BENZOPYRAN-3,4,7,8-TETROL
• 2H-1-BENZOPYRAN-3,4,7,8-TETROL, 2-(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-, (2R-(2.ALPHA.,3.ALPHA.,4.ALPHA.))-
• 2H-1-Benzopyran-3,4,7,8-tetrol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-(2alpha,3alpha,4alpha))-

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	98.97%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.40%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.92%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.89%	89.00%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	86.48%	96.42%
CHEMBL3401	O75469	Pregnane X receptor	86.43%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.39%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.79%	95.56%
CHEMBL3194	P02766	Transthyretin	83.50%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.08%	97.09%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.84%	83.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.61%	95.89%

Plants that contains it

• Acacia confusa
• Acacia implexa
• Acacia melanoxylon
• Lathyrus odoratus
• Melilotus albus
• Peltogyne floribunda
• Tephrosia hildebrandtii
• Umtiza listeriana

Cross-Links

• PubChem: 169996
• LOTUS: LTS0189218
• wikiData: Q6810939