CID 85235974

Details

• Internal ID: 86c684e3-0903-4815-a393-008e703e9c00
• Taxonomy: Lignans, neolignans and related compounds > Aryltetralin lignans
• IUPAC Name: 6,8-bis(2,4-dihydroxyphenyl)-7-(3,5-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-diol
• SMILES (Canonical): C1C(C(C(C2=C1C=C(C=C2O)O)C3=C(C=C(C=C3)O)O)C4=CC(=CC(=C4)O)O)C5=C(C=C(C=C5)O)O
• SMILES (Isomeric): C1C(C(C(C2=C1C=C(C=C2O)O)C3=C(C=C(C=C3)O)O)C4=CC(=CC(=C4)O)O)C5=C(C=C(C=C5)O)O
• InChI: InChI=1S/C28H24O8/c29-15-1-3-20(23(34)10-15)22-8-14-7-19(33)12-25(36)27(14)28(21-4-2-16(30)11-24(21)35)26(22)13-5-17(31)9-18(32)6-13/h1-7,9-12,22,26,28-36H,8H2
• InChI Key: QQGGCAFWTCETPD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₄O₈
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.14711772 g/mol
• Topological Polar Surface Area (TPSA): 162.00 Ų
• XlogP: 4.30

Synonyms

• 62394-00-7
• 6,8-bis(2,4-dihydroxyphenyl)-7-(3,5-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-diol
• 1,3-Naphthalenediol, 6,8-bis(2,4-dihydroxyphenyl)-7-(3,5-dihydroxyphenyl)-5,6,7,8-tetrahydro-, (6alpha,7alpha,8alpha)-; rel-(6R,7R,8S)-6,8-Bis(2,4-dihydroxyphenyl)-7-(3,5-dihydroxyphenyl)-5,6,7,8-tetrahydro-1,3-naphthalenediol

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	97.65%	91.11%
CHEMBL217	P14416	Dopamine D2 receptor	94.28%	95.62%
CHEMBL1951	P21397	Monoamine oxidase A	93.83%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.24%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.78%	93.40%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	90.54%	91.79%
CHEMBL1929	P47989	Xanthine dehydrogenase	90.22%	96.12%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.43%	97.09%
CHEMBL2581	P07339	Cathepsin D	87.99%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.67%	95.89%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	86.93%	97.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.34%	99.15%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.13%	89.62%
CHEMBL2056	P21728	Dopamine D1 receptor	84.95%	91.00%
CHEMBL3194	P02766	Transthyretin	84.60%	90.71%
CHEMBL238	Q01959	Dopamine transporter	82.85%	95.88%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.82%	85.00%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	82.51%	83.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.93%	90.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.33%	100.00%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	80.89%	100.00%
CHEMBL4208	P20618	Proteasome component C5	80.43%	90.00%

Plants that contains it

• Bagassa guianensis

Cross-Links

• PubChem: 85235974
• LOTUS: LTS0068104
• wikiData: Q105225814