Summary

IMPPAT Phytochemical identifier: IMPHY002560

Phytochemical name: Pygmaeocin C

Synonymous chemical names:
pygmaeocin c

External chemical identifiers:
CID:14565523, ZINC:ZINC000014683924

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Chemical structure information

SMILES:
O=C1C=C2c3c(C=C[C@@]2(C(C1)(C)C)C)cc(c(c3O)O)C(C)C

InChI:
InChI=1S/C20H24O3/c1-11(2)14-8-12-6-7-20(5)15(16(12)18(23)17(14)22)9-13(21)10-19(20,3)4/h6-9,11,22-23H,10H2,1-5H3/t20-/m0/s1

InChIKey:
BTLSNWAITRCXPG-FQEVSTJZSA-N

DeepSMILES:
O=CC=CccC=C[C@@]6CC%10)C)C))C))))cccc6O))O))CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2c3ccccc3C=CC2CC1

Scaffold Graph/Node level:
OC1CCC2CCC3CCCCC3C2C1

Scaffold Graph level:
CC1CCC2CCC3CCCCC3C2C1

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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: Podocarpane diterpenoids

NP-Likeness score: 2.241

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Chemical structure download