Summary

IMPPAT Phytochemical identifier: IMPHY001718

Phytochemical name: Lucidinprimeveroside

Synonymous chemical names:
lucidin primeveroside, lucidin-3-o-primeveroside, lucidinprimeveroside

External chemical identifiers:
CID:160180, ChEMBL:CHEMBL521217, ZINC:ZINC000042878492, MolPort-006-668-407

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Chemical structure information

SMILES:
OCc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)C(=O)c1c(C2=O)cccc1

InChI:
InChI=1S/C26H28O14/c27-6-12-14(5-11-16(19(12)31)18(30)10-4-2-1-3-9(10)17(11)29)39-26-24(36)22(34)21(33)15(40-26)8-38-25-23(35)20(32)13(28)7-37-25/h1-5,13,15,20-28,31-36H,6-8H2/t13-,15-,20+,21-,22+,23-,24-,25+,26-/m1/s1

InChIKey:
NVKNRXOMCYTFJF-WFLOGZPDSA-N

DeepSMILES:
OCccO[C@@H]O[C@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))cccc6O))C=O)ccC6=O))cccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2cc(OC3CCCC(COC4CCCCO4)O3)ccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2CC(OC3CCCC(COC4CCCCO4)O3)CCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12

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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: 1.821

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Chemical structure download