Summary

IMPPAT Phytochemical identifier: IMPHY004856

Phytochemical name: Pulmatin

Synonymous chemical names:
8-o-β-d-glucosides of chrysophanol, chrysophanol-8-o-beta-d-glucopyranoside, chrysophanol-8-o-β-d-glucopyranoside, pulmatin

External chemical identifiers:
CID:442731, ChEMBL:CHEMBL443804, ChEBI:3688, ZINC:ZINC000004098657, FDASRS:5D9G301STW, MolPort-035-705-748

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cc(cc2O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O9/c1-8-5-10-14(11(23)6-8)18(26)15-9(16(10)24)3-2-4-12(15)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1

InChIKey:
WMMOMSNMMDMSRB-JNHRPPPUSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6C=O)ccC6=O))cccc6O)))C)))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, cC(c)=O, cO, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2c(OC3CCCCO3)cccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2C(OC3CCCCO3)CCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2C(CC3CCCCC3)CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

ClassyFire Subclass: Anthraquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 1.855

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Chemical structure download