Summary

IMPPAT Phytochemical identifier: IMPHY008399

Phytochemical name: Moreollin

Synonymous chemical names:
ethoxydihydromorellin, moreollin

External chemical identifiers:
CID:44889973

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Chemical structure information

SMILES:
CCOC1C2CC3C4(C1C(=O)c1c(O4)c(CC=C(C)C)c4c(c1O)C=CC(O4)(C)C)C(C2=O)(C/C=C(C=O)/C)OC3(C)C

InChI:
InChI=1S/C35H42O8/c1-9-40-30-22-16-23-33(7,8)43-34(31(22)39,15-12-19(4)17-36)35(23)25(30)27(38)24-26(37)20-13-14-32(5,6)41-28(20)21(29(24)42-35)11-10-18(2)3/h10,12-14,17,22-23,25,30,37H,9,11,15-16H2,1-8H3/b19-12-

InChIKey:
IKFKEJSONUWRCD-UNOMPAQXSA-N

DeepSMILES:
CCOCCCCCC6C=O)ccO6)cCC=CC)C))))ccc6O))C=CCO6)C)C)))))))))))CC6=O))C/C=CC=O))/C))))OC5C)C

Functional groups:
C/C=C(/C)C=O, CC(C)=O, CC=C(C)C, COC, cC(C)=O, cC=CC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2cc3c(cc2OC24C5COC2C(=O)C(C5)CC14)OCC=C3

Scaffold Graph/Node level:
OC1C2CC3CCCOC3CC2OC23C4COC2C(O)C(C4)CC13

Scaffold Graph level:
CC1C2CC3CCC1C31CC3CC4CCCCC4CC3C(C)C1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Polyketides, Terpenoids

NP Classifier Superclass: Meroterpenoids

NP-Likeness score: 3.447

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Chemical structure download