Pisatin

Details

• Internal ID: 38de0435-3331-449c-8a5c-63042cd05760
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: (1R,12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol
• SMILES (Canonical): COC1=CC2=C(C=C1)C3C(CO2)(C4=CC5=C(C=C4O3)OCO5)O
• SMILES (Isomeric): COC1=CC2=C(C=C1)[C@@H]3[C@](CO2)(C4=CC5=C(C=C4O3)OCO5)O
• InChI: InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m1/s1
• InChI Key: LZMRDTLRSDRUSU-SJORKVTESA-N
• Popularity: 59 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₆
• Molecular Weight: 314.29 g/mol
• Exact Mass: 314.07903816 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: 1.70

Synonyms

• Pisatin
• 469-01-2
• V6L86DZ4N3
• CHEMBL1784262
• CHEBI:67347
• 6a-Hydroxy-3-methoxy-8,9-methylenedioxypterocarpan
• 6H-(1,3)Dioxolo(5,6)benzofuro(3,2-c)(1)benzopyran-6a(12aH)-ol, 3-methoxy-, (6aR-cis)-
• (1R,12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol
• 16-Methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol
• UNII-V6L86DZ4N3
• (R,R)-PISATIN
• PISATIN, (+)-
• MEGxp0_001256
• LZMRDTLRSDRUSU-SJORKVTESA-N
• DTXSID301024898
• BDBM50345340
• LMPK12070126
• (+)-(6AR,11AR)-PISATIN
• NCGC00347650-02
• Q17325709
• (6aR,cis)-6a-hydroxy-3-methoxy-8,9-methylenedioxy peterocarpan
• (6aR,cis)-3-methoxy-6H-(1,3)dioxolo(3,2-c)(1)benzopyran-6a(12aH)-ol
• (6aR,12aR)-3-methoxy-6H-[1.3]-dioxolo[5,6][1]benzofuro[3,2-c]chromen-6a(12aH)-ol
• 6H-(1,3)DIOXOLO(5,6)BENZOFURO(3,2-C)(1)BENZOPYRAN-6A(12AH)-OL, 3-METHOXY-, (6AR,12AR)-
• NCGC00347650-02_C17H14O6_6H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-6a(12aH)-ol, 3-methoxy-, (6aR,12aR)-

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	98.20%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.98%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.64%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.12%	96.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	94.92%	94.80%
CHEMBL2039	P27338	Monoamine oxidase B	94.81%	92.51%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.81%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.70%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.29%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.10%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.30%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.24%	95.89%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	85.28%	93.24%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	84.42%	80.96%
CHEMBL4208	P20618	Proteasome component C5	83.24%	90.00%
CHEMBL240	Q12809	HERG	83.20%	89.76%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.84%	99.15%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.82%	97.36%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.03%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.96%	99.23%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	80.54%	100.00%

Plants that contains it

• Lathyrus odoratus
• Lathyrus sativus
• Tephrosia candida
• Tephrosia elata

Cross-Links

• PubChem: 101689
• LOTUS: LTS0041926
• wikiData: Q17325709