Summary

IMPPAT Phytochemical identifier: IMPHY005023

Phytochemical name: quadrangularin A

Synonymous chemical names:
quadrangularin a

External chemical identifiers:
CID:5318096, ChEMBL:CHEMBL2335820, ChEBI:76192, ZINC:ZINC000033831635, SureChEMBL:SCHEMBL3652138

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Chemical structure information

SMILES:
Oc1ccc(cc1)/C=C1/c2cc(O)cc(c2[C@H]([C@@H]1c1cc(O)cc(c1)O)c1ccc(cc1)O)O

InChI:
InChI=1S/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(16-3-7-19(30)8-4-16)26(23)17-10-20(31)12-21(32)11-17/h1-14,26-27,29-34H/b23-9-/t26-,27+/m1/s1

InChIKey:
BIQMSWPBPAKGSE-PBSLAQMISA-N

DeepSMILES:
Occcccc6))/C=C/cccO)ccc6[C@H][C@@H]/9cccO)ccc6)O)))))))cccccc6))O)))))))O

Functional groups:
c/C=C(/c)C, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=C1c2ccccc2C(c2ccccc2)C1c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
C1CCC(CC2C3CCCCC3C(C3CCCCC3)C2C2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CC2C3CCCCC3C(C3CCCCC3)C2C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Stilbenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Stilbenoids

NP Classifier Class: Oligomeric stibenes

NP-Likeness score: 1.022

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Chemical structure download