Crotafuran A

Details

• Internal ID: c165cf13-7d33-43e8-b1ac-e655722a3aed
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: (1R,12R)-7-prop-1-en-2-yl-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),7,13(18),14,16-heptaen-16-ol
• SMILES (Canonical): CC(=C)C1=CC2=C(O1)C=CC3=C2OC4C3COC5=C4C=CC(=C5)O
• SMILES (Isomeric): CC(=C)C1=CC2=C(O1)C=CC3=C2O[C@@H]4[C@H]3COC5=C4C=CC(=C5)O
• InChI: InChI=1S/C20H16O4/c1-10(2)17-8-14-16(23-17)6-5-12-15-9-22-18-7-11(21)3-4-13(18)20(15)24-19(12)14/h3-8,15,20-21H,1,9H2,2H3/t15-,20-/m0/s1
• InChI Key: BNHKKFCHFULPFL-YWZLYKJASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆O₄
• Molecular Weight: 320.30 g/mol
• Exact Mass: 320.10485899 g/mol
• Topological Polar Surface Area (TPSA): 51.80 Ų
• XlogP: 4.50

Synonyms

• CHEMBL6900
• 2-Isopropenyl-5bbeta,11bbeta-dihydro-6H-3,7,12-trioxabenzo[a]cyclopenta[i]fluorene-9-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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.82%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.24%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.92%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.43%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.19%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.50%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.50%	96.09%
CHEMBL240	Q12809	HERG	88.38%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.29%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.14%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.38%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.01%	86.33%
CHEMBL2535	P11166	Glucose transporter	83.05%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.13%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	80.22%	91.49%

Plants that contains it

• Crotalaria pallida
• Crotalaria sericea

Cross-Links

• PubChem: 10245439
• NPASS: NPC40583
• ChEMBL: CHEMBL6900
• LOTUS: LTS0134036
• wikiData: Q104667151