kadsulignan L

Details

• Internal ID: 45c36ea6-4173-4484-87e8-164638379b98
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 9,12,13,14-tetramethoxy-18,19-dimethyl-5,7,20-trioxapentacyclo[15.2.1.02,10.04,8.011,16]icosa-2,4(8),9,11,13,15-hexaene
• SMILES (Canonical): CC1C(C2C3=CC(=C(C(=C3C4=C(C5=C(C=C4C1O2)OCO5)OC)OC)OC)OC)C
• SMILES (Isomeric): CC1C(C2C3=CC(=C(C(=C3C4=C(C5=C(C=C4C1O2)OCO5)OC)OC)OC)OC)C
• InChI: InChI=1S/C23H26O7/c1-10-11(2)19-13-8-15-21(29-9-28-15)23(27-6)17(13)16-12(18(10)30-19)7-14(24-3)20(25-4)22(16)26-5/h7-8,10-11,18-19H,9H2,1-6H3
• InChI Key: RNIZTMIJCBCDBR-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₆O₇
• Molecular Weight: 414.40 g/mol
• Exact Mass: 414.16785316 g/mol
• Topological Polar Surface Area (TPSA): 64.60 Ų
• XlogP: 3.90

Synonyms

• Neokadsuranin
• SCHEMBL14624875
• HMS3344M18
• AKOS040760495
• 9,12,13,14-tetramethoxy-18,19-dimethyl-5,7,20-trioxapentacyclo[15.2.1.02,10.04,8.011,16]icosa-2,4(8),9,11,13,15-hexaene

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	96.82%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.38%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.82%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.81%	86.33%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	90.03%	96.86%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.11%	92.62%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	88.47%	82.67%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	88.43%	80.96%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.09%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.17%	94.80%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.84%	97.14%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	85.44%	94.03%
CHEMBL4208	P20618	Proteasome component C5	82.18%	90.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.98%	89.62%
CHEMBL2535	P11166	Glucose transporter	81.23%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.92%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.88%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.20%	94.45%

Plants that contains it

• Kadsura coccinea

Cross-Links

• PubChem: 338282
• LOTUS: LTS0157088
• wikiData: Q105241403