Kadlongirin A

Details

• Internal ID: 3d6a4394-66b4-44a4-b361-ae476208a6e7
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,7-epoxylignans
• IUPAC Name: (2S,3R,4S,5R)-2-(3,4-dimethoxyphenyl)-2-methoxy-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-3-ol
• InChI: InChI=1S/C24H32O8/c1-14-21(15-11-19(28-5)22(30-7)20(12-15)29-6)32-24(31-8,23(14,2)25)16-9-10-17(26-3)18(13-16)27-4/h9-14,21,25H,1-8H3/t14-,21+,23+,24-/m0/s1
• InChI Key: HGNZMFBTCJXSJN-ZJETXPCCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₈
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.20971797 g/mol
• Topological Polar Surface Area (TPSA): 84.80 Ų
• XlogP: 2.90

Synonyms

• (2S,3R,4S,5R)-2-(3,4-Dimethoxyphenyl)-2-methoxy-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-3-ol

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.95%	85.14%
CHEMBL4302	P08183	P-glycoprotein 1	95.59%	92.98%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.52%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.95%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.99%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.00%	97.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.55%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.51%	95.56%
CHEMBL2535	P11166	Glucose transporter	86.42%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.12%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.98%	93.99%
CHEMBL4208	P20618	Proteasome component C5	82.98%	90.00%

Plants that contains it

• Kadsura longepedunculata

Cross-Links

• PubChem: 25098692
• LOTUS: LTS0164615
• wikiData: Q105027877