erythro-Honokitriol

Details

• Internal ID: 66aba44c-74ac-4a76-8faf-27e906406b0a
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
• IUPAC Name: (1R,2S)-1-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2,3-triol
• SMILES (Canonical): C=CCC1=C(C=CC(=C1)C2=C(C=CC(=C2)C(C(CO)O)O)O)O
• SMILES (Isomeric): C=CCC1=C(C=CC(=C1)C2=C(C=CC(=C2)[C@H]([C@H](CO)O)O)O)O
• InChI: InChI=1S/C18H20O5/c1-2-3-12-8-11(4-6-15(12)20)14-9-13(5-7-16(14)21)18(23)17(22)10-19/h2,4-9,17-23H,1,3,10H2/t17-,18+/m0/s1
• InChI Key: LKYOLPWSGNGKSH-ZWKOTPCHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₅
• Molecular Weight: 316.30 g/mol
• Exact Mass: 316.13107373 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 1.80

Synonyms

• (1R,2S)-1-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2,3-triol

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	97.26%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.74%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.68%	99.15%
CHEMBL1929	P47989	Xanthine dehydrogenase	91.48%	96.12%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.14%	96.09%
CHEMBL242	Q92731	Estrogen receptor beta	88.89%	98.35%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	86.75%	83.57%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.49%	95.17%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.18%	93.40%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	85.34%	97.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.61%	86.33%
CHEMBL3194	P02766	Transthyretin	84.37%	90.71%
CHEMBL1977	P11473	Vitamin D receptor	84.01%	99.43%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.47%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.14%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.40%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	81.19%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	80.85%	94.73%

Plants that contains it

• Magnolia officinalis

Cross-Links

• PubChem: 25209868
• NPASS: NPC116418
• LOTUS: LTS0020655
• wikiData: Q105153352