Calopocarpin

Details

• Internal ID: 467c09cd-c78e-4bbc-8bb5-4c9d3bde6128
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: (6aR,11aR)-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
• SMILES (Canonical): CC(=CCC1=CC2=C(C=C1O)OCC3C2OC4=C3C=CC(=C4)O)C
• SMILES (Isomeric): CC(=CCC1=CC2=C(C=C1O)OC[C@@H]3[C@H]2OC4=C3C=CC(=C4)O)C
• InChI: InChI=1S/C20H20O4/c1-11(2)3-4-12-7-15-18(9-17(12)22)23-10-16-14-6-5-13(21)8-19(14)24-20(15)16/h3,5-9,16,20-22H,4,10H2,1-2H3/t16-,20-/m0/s1
• InChI Key: CYXCYFYWIZXENQ-JXFKEZNVSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₄
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.13615911 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 4.20

Synonyms

• 53802-77-0
• CHEMBL1096407
• DTXSID801346750
• BDBM50317436
• AKOS040734773
• NCGC00347827-02
• XP161668
• (6aR,11aR)-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol

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	99.01%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.67%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.17%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.92%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.74%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.56%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.40%	100.00%
CHEMBL240	Q12809	HERG	88.05%	89.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.54%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.37%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.21%	95.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.13%	93.10%
CHEMBL226	P30542	Adenosine A1 receptor	83.57%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.14%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.02%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.72%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.45%	95.89%
CHEMBL4040	P28482	MAP kinase ERK2	81.77%	83.82%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.76%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.43%	99.17%

Plants that contains it

• Calopogonium mucunoides
• Erythrina abyssinica
• Erythrina burttii
• Erythrina lysistemon
• Erythrina sigmoidea

Cross-Links

• PubChem: 11709595
• LOTUS: LTS0162088
• wikiData: Q104972593