Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012694

Phytochemical name: Ruberythric acid

Synonymous chemical names:
ruberythric acid, Ruberythric acid

External chemical identifiers:
CID:CID_92101, ZINC:ZINC000095787821, FDASRS:4360A2Y7JD, SureChEMBL:SCHEMBL2135802

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Chemical structure information

SMILES:
O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1

InChI:
InChI=1S/C25H26O13/c26-12-7-35-24(22(33)18(12)29)36-8-14-20(31)21(32)23(34)25(38-14)37-13-6-5-11-15(19(13)30)17(28)10-4-2-1-3-9(10)16(11)27/h1-6,12,14,18,20-26,29-34H,7-8H2/t12-,14-,18+,20-,21+,22-,23-,24+,25-/m1/s1

InChIKey:
GCGGSVAWTYHZBI-CVQRFVFPSA-N

DeepSMILES:
O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))))Occcccc6O))C=O)ccC6=O))cccc6

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

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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: 1.747

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Chemical structure download