Pestalotiopisorin A

Details

• Internal ID: a07b9544-7acd-46ca-a759-e65800741461
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives > Coumaric acids
• IUPAC Name: (E)-3-[(3R,4S)-8-hydroxy-3,4-dimethyl-1-oxo-3,4-dihydroisochromen-7-yl]prop-2-enoic acid
• SMILES (Canonical): CC1C(OC(=O)C2=C1C=CC(=C2O)C=CC(=O)O)C
• SMILES (Isomeric): C[C@@H]1[C@H](OC(=O)C2=C1C=CC(=C2O)/C=C/C(=O)O)C
• InChI: InChI=1S/C14H14O5/c1-7-8(2)19-14(18)12-10(7)5-3-9(13(12)17)4-6-11(15)16/h3-8,17H,1-2H3,(H,15,16)/b6-4+/t7-,8-/m1/s1
• InChI Key: XSYRDVCSKQJINC-CTDODENGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₅
• Molecular Weight: 262.26 g/mol
• Exact Mass: 262.08412354 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 2.70

Synonyms

There are no found synonyms.

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	97.22%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.95%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.15%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.43%	89.00%
CHEMBL2581	P07339	Cathepsin D	92.90%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	92.10%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.57%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.47%	93.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.45%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	83.43%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.61%	99.17%

Plants that contains it

• Rhizophora mucronata

Cross-Links

• PubChem: 52920648
• LOTUS: LTS0097859
• wikiData: Q77516932