KadsulignanM

Details

• Internal ID: dea57a20-d396-405a-89da-b53f15c0ea08
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 9,12,13-trimethoxy-18,19-dimethyl-5,7,20-trioxapentacyclo[15.2.1.02,10.04,8.011,16]icosa-2,4(8),9,11,13,15-hexaen-14-ol
• SMILES (Canonical): CC1C(C2C3=CC4=C(C(=C3C5=C(C(=C(C=C5C1O2)O)OC)OC)OC)OCO4)C
• SMILES (Isomeric): CC1C(C2C3=CC4=C(C(=C3C5=C(C(=C(C=C5C1O2)O)OC)OC)OC)OCO4)C
• InChI: InChI=1S/C22H24O7/c1-9-10(2)18-12-7-14-20(28-8-27-14)22(26-5)16(12)15-11(17(9)29-18)6-13(23)19(24-3)21(15)25-4/h6-7,9-10,17-18,23H,8H2,1-5H3
• InChI Key: SPRRHIXUSVFEQR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₇
• Molecular Weight: 400.40 g/mol
• Exact Mass: 400.15220310 g/mol
• Topological Polar Surface Area (TPSA): 75.60 Ų
• XlogP: 3.60

Synonyms

• KadsulignanM
• Kadsulignan M

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	99.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.25%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.57%	96.77%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	90.05%	80.96%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.04%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.98%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.42%	94.45%
CHEMBL4208	P20618	Proteasome component C5	85.74%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.16%	99.15%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	85.15%	82.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.30%	95.56%
CHEMBL2581	P07339	Cathepsin D	83.13%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.54%	93.99%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.49%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.14%	94.80%

Plants that contains it

• Kadsura coccinea

Cross-Links

• PubChem: 138112680
• LOTUS: LTS0190643
• wikiData: Q105257552