Summary

IMPPAT Phytochemical identifier: IMPHY009686

Phytochemical name: Agarotetrol

Synonymous chemical names:
(5s,6r,7s,8r)-2-(2-phenylethyl)-5e', 6e,7e, 8e'-tetrahydroxy-5,6,7,8-tetrahydrochromone (agarotetrol), agarotetrol

External chemical identifiers:
CID:13606036, MolPort-044-754-076

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Chemical structure information

SMILES:
O[C@@H]1[C@H](O)[C@@H](O)c2c([C@H]1O)oc(cc2=O)CCc1ccccc1

InChI:
InChI=1S/C17H18O6/c18-11-8-10(7-6-9-4-2-1-3-5-9)23-17-12(11)13(19)14(20)15(21)16(17)22/h1-5,8,13-16,19-22H,6-7H2/t13-,14+,15+,16-/m0/s1

InChIKey:
CWMIROLCTHMEEO-JJXSEGSLSA-N

DeepSMILES:
O[C@@H][C@H]O)[C@@H]O)cc[C@H]6O))occc6=O)))CCcccccc6

Functional groups:
CO, c=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(CCc2ccccc2)oc2c1CCCC2

Scaffold Graph/Node level:
OC1CC(CCC2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(CCC2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrans

ClassyFire Subclass: Pyranones and derivatives

NP Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: 1.45

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Chemical structure download