Summary

IMPPAT Phytochemical identifier: IMPHY005230

Phytochemical name: Phlogantholide A

Synonymous chemical names:
phlogantholide a

External chemical identifiers:
CID:21679191, ZINC:ZINC000166783145

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Chemical structure information

SMILES:
OC[C@]1(C)C[C@@H](O)C[C@@]2([C@@H]1CCC(=C)[C@H]2CCC1=CCOC1=O)C

InChI:
InChI=1S/C20H30O4/c1-13-4-7-17-19(2,12-21)10-15(22)11-20(17,3)16(13)6-5-14-8-9-24-18(14)23/h8,15-17,21-22H,1,4-7,9-12H2,2-3H3/t15-,16-,17-,19+,20+/m1/s1

InChIKey:
KYVZZZCAIHBFLU-QKMNUUQDSA-N

DeepSMILES:
OC[C@]C)C[C@@H]O)C[C@@][C@@H]6CCC=C)[C@H]6CCC=CCOC5=O)))))))))))))C

Functional groups:
C=C(C)C, CC1=CCOC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1CCC1=CCOC1=O

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1CCC1CCOC1O

Scaffold Graph level:
CC1CCCC1CCC1C(C)CCC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 3.829

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Chemical structure download