Crotafuran B

Details

• Internal ID: ad24bfb9-09cc-43d5-a348-fe680817a942
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: 1-[(1R,12R)-16-hydroxy-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-7-yl]ethanone
• SMILES (Canonical): CC(=O)C1=CC2=C(O1)C=CC3=C2OC4C3COC5=C4C=CC(=C5)O
• SMILES (Isomeric): CC(=O)C1=CC2=C(O1)C=CC3=C2O[C@@H]4[C@H]3COC5=C4C=CC(=C5)O
• InChI: InChI=1S/C19H14O5/c1-9(20)16-7-13-15(23-16)5-4-11-14-8-22-17-6-10(21)2-3-12(17)19(14)24-18(11)13/h2-7,14,19,21H,8H2,1H3/t14-,19-/m0/s1
• InChI Key: RRVLNZLJKIPESL-LIRRHRJNSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₄O₅
• Molecular Weight: 322.30 g/mol
• Exact Mass: 322.08412354 g/mol
• Topological Polar Surface Area (TPSA): 68.90 Ų
• XlogP: 3.10

Synonyms

• CHEMBL267742
• 1-(9-Hydroxy-5bbeta,11bbeta-dihydro-6H-3,7,12-trioxabenzo[a]cyclopenta[i]fluorene-2-yl)ethanone
• 1-[(1R,12R)-16-Hydroxy-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-7-yl]ethanone

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	97.01%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.81%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.30%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.18%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.66%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.67%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.23%	97.09%
CHEMBL2535	P11166	Glucose transporter	87.80%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	86.79%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.39%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	86.20%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.50%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.34%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.45%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.93%	100.00%

Plants that contains it

• Crotalaria pallida
• Crotalaria sericea

Cross-Links

• PubChem: 10358740
• NPASS: NPC109180
• ChEMBL: CHEMBL267742
• LOTUS: LTS0247884
• wikiData: Q104667152