Summary

IMPPAT Phytochemical identifier: IMPHY008511

Phytochemical name: Lophanthoidin B

Synonymous chemical names:
lophanthoidin b

External chemical identifiers:
CID:14193972

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Chemical structure information

SMILES:
CC(=O)O[C@H]1C2=C(C(=O)C(=O)C(=C2O)C(COC(=O)C)C)[C@@]2([C@@H]([C@@H]1O)C(C)(C)CCC2)C

InChI:
InChI=1S/C24H32O8/c1-11(10-31-12(2)25)14-17(27)15-16(19(29)18(14)28)24(6)9-7-8-23(4,5)22(24)20(30)21(15)32-13(3)26/h11,20-22,27,30H,7-10H2,1-6H3/t11?,20-,21+,22+,24-/m1/s1

InChIKey:
FOQUQAGAAHKGMV-QSNKTEHGSA-N

DeepSMILES:
CC=O)O[C@H]C=CC=O)C=O)C=C6O))CCOC=O)C))))C)))))[C@@][C@@H][C@@H]6O))CC)C)CCC6)))))C

Functional groups:
CC(=O)OC, CC1=C(O)C(C)=C(C)C(=O)C1=O, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2=C(C1=O)C1CCCCC1CC2

Scaffold Graph/Node level:
OC1CCC2CCC3CCCCC3C2C1O

Scaffold Graph level:
CC1CCC2CCC3CCCCC3C2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Abietane diterpenoids

NP-Likeness score: 2.561

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Chemical structure download