Summary

IMPPAT Phytochemical identifier: IMPHY000453

Phytochemical name: Mesuaferrol

Synonymous chemical names:
mesuaferrol

Chemical structure information

SMILES:
CC(=CCC1(CC(=C(C)C)CC=C(C)C)C2OC(C)C(C(=O)C2C(=C(C1=O)C(c1ccccc1)(C(=O)C)O)O)C)C

InChI:
InChI=1S/C35H46O6/c1-20(2)15-16-26(22(5)6)19-34(18-17-21(3)4)32(39)29(35(40,25(9)36)27-13-11-10-12-14-27)31(38)28-30(37)23(7)24(8)41-33(28)34/h10-15,17,23-24,28,33,38,40H,16,18-19H2,1-9H3

InChIKey:
IOHVIMQDDPQYKZ-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCC=CC)C))CC=CC)C))))))COCC)CC=O)C6C=CC%10=O))Ccccccc6))))))C=O)C))O)))O))))C))))))))C

Functional groups:
CC(=O)C(C)=C(C)O, CC(C)=C(C)C, CC(C)=O, CC=C(C)C, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2OCCC(=O)C2C=C1Cc1ccccc1

Scaffold Graph/Node level:
OC1CC2OCCC(O)C2CC1CC1CCCCC1

Scaffold Graph level:
CC1CC2CCCC(C)C2CC1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

NP Classifier Biosynthetic pathway: Polyketides, Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Polyprenylated cyclic polyketides (Hop meroterpenoids)

NP-Likeness score: 1.47

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Chemical structure download