Erycibenin A

Details

• Internal ID: 5435ba2e-d332-4fc6-8164-04d20e5c1138
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 6-prenylated isoflavanones
• IUPAC Name: 6-[(2S)-2,3-dihydroxy-3-methylbutyl]-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
• SMILES (Canonical): CC(C)(C(CC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O)O)O
• SMILES (Isomeric): CC(C)([C@H](CC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O)O)O
• InChI: InChI=1S/C20H20O7/c1-20(2,26)16(23)7-12-14(22)8-15-17(18(12)24)19(25)13(9-27-15)10-3-5-11(21)6-4-10/h3-6,8-9,16,21-24,26H,7H2,1-2H3/t16-/m0/s1
• InChI Key: ZTEAOMCBLMDBDX-INIZCTEOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₇
• Molecular Weight: 372.40 g/mol
• Exact Mass: 372.12090297 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 2.20

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
CHEMBL2581	P07339	Cathepsin D	99.44%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.47%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.65%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.34%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.66%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.37%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.36%	86.33%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.07%	90.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.99%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.35%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.15%	94.73%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.45%	91.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.34%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.84%	90.71%
CHEMBL242	Q92731	Estrogen receptor beta	83.15%	98.35%

Plants that contains it

• Erycibe expansa
• Ficus nymphaeifolia

Cross-Links

• PubChem: 11337736
• NPASS: NPC51070
• ChEMBL: CHEMBL241817
• LOTUS: LTS0241087
• wikiData: Q105382885