Summary

IMPPAT Phytochemical identifier: IMPHY004837

Phytochemical name: Physcion 8-gentiobioside

Synonymous chemical names:
physcion-8-o-beta-d-gentiobioside

External chemical identifiers:
CID:442762, ChEMBL:CHEMBL3634702, ChEBI:27598, ZINC:ZINC000004098693, SureChEMBL:SCHEMBL4743854

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(OC)cc4c3C(=O)c3c(C4=O)cc(cc3O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C28H32O15/c1-9-3-11-17(13(30)4-9)22(34)18-12(19(11)31)5-10(39-2)6-14(18)41-28-26(38)24(36)21(33)16(43-28)8-40-27-25(37)23(35)20(32)15(7-29)42-27/h3-6,15-16,20-21,23-30,32-33,35-38H,7-8H2,1-2H3/t15-,16-,20-,21-,23+,24+,25-,26-,27-,28-/m1/s1

InChIKey:
YMXXCMGLMRYEQD-BFTLVBKUSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]O[C@@H]OcccOC))ccc6C=O)ccC6=O))cccc6O)))C)))))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2c(OC3CCCC(COC4CCCCO4)O3)cccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2C(OC3CCCC(COC4CCCCO4)O3)CCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2C(CC3CCCC(CCC4CCCCC4)C3)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: 1.592

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Chemical structure download