ArisantetraloneB

Details

• Internal ID: e75e77a2-eb85-4b6d-a6a6-94008adb10ed
• Taxonomy: Lignans, neolignans and related compounds > Aryltetralin lignans
• IUPAC Name: (2R,3R,4S)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one
• SMILES (Canonical): CC1C(C(=O)C2=CC(=C(C=C2C1C3=CC(=C(C=C3)O)OC)O)OC)C
• SMILES (Isomeric): C[C@H]1[C@H](C(=O)C2=CC(=C(C=C2[C@@H]1C3=CC(=C(C=C3)O)OC)O)OC)C
• InChI: InChI=1S/C20H22O5/c1-10-11(2)20(23)14-9-18(25-4)16(22)8-13(14)19(10)12-5-6-15(21)17(7-12)24-3/h5-11,19,21-22H,1-4H3/t10-,11+,19-/m0/s1
• InChI Key: WFNWOPFVZGRWFA-QQKBFRNYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₅
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.14672380 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 3.70

Synonyms

• 1181216-77-2
• ArisantetraloneB

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	98.10%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.10%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.67%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.85%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.64%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.15%	99.15%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.96%	92.94%
CHEMBL2535	P11166	Glucose transporter	88.54%	98.75%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.13%	89.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.72%	86.33%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	87.36%	96.86%
CHEMBL3194	P02766	Transthyretin	85.32%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	84.32%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.07%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.00%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.30%	90.71%

Plants that contains it

• Schisandra arisanensis

Cross-Links

• PubChem: 145709457
• LOTUS: LTS0209192
• wikiData: Q105304090