KadsulignanB

Details

• Internal ID: 8a18278e-8d4e-4e5a-b805-caba5ad88175
• Taxonomy: Organoheterocyclic compounds > Isocoumarans
• IUPAC Name: [(1S,7R,8S,9R,10R)-2,3,13,14,15-pentamethoxy-8,9-dimethyl-4-oxo-17-oxatetracyclo[8.6.1.01,6.011,16]heptadeca-2,5,11,13,15-pentaen-7-yl] acetate
• SMILES (Canonical): CC1C(C(C2=CC(=O)C(=C(C23C4=C(C(=C(C=C4C1O3)OC)OC)OC)OC)OC)OC(=O)C)C
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@H](C2=CC(=O)C(=C([C@@]23C4=C(C(=C(C=C4[C@@H]1O3)OC)OC)OC)OC)OC)OC(=O)C)C
• InChI: InChI=1S/C25H30O9/c1-11-12(2)20(33-13(3)26)15-10-16(27)21(29-5)24(32-8)25(15)18-14(19(11)34-25)9-17(28-4)22(30-6)23(18)31-7/h9-12,19-20H,1-8H3/t11-,12+,19-,20-,25+/m1/s1
• InChI Key: OHOKZEXDBOSOBF-GNVVBUIOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₉
• Molecular Weight: 474.50 g/mol
• Exact Mass: 474.18898253 g/mol
• Topological Polar Surface Area (TPSA): 98.80 Ų
• XlogP: 2.00

Synonyms

• KadsulignanB
• Kadsulignan B

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	98.66%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.62%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.57%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.92%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.11%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.94%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	89.84%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.93%	89.00%
CHEMBL2581	P07339	Cathepsin D	88.71%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.41%	96.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.45%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.33%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.22%	97.14%
CHEMBL2535	P11166	Glucose transporter	83.86%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.17%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.95%	92.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.01%	91.07%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.82%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.63%	94.00%

Plants that contains it

• Kadsura coccinea

Cross-Links

• PubChem: 14352826
• LOTUS: LTS0103501
• wikiData: Q105192188