Summary

IMPPAT Phytochemical identifier: IMPHY002559

Phytochemical name: Pygmaeocin B

Synonymous chemical names:
pygmaeocin b

External chemical identifiers:
CID:14565522, ZINC:ZINC000085813810

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Chemical structure information

SMILES:
O=C1C=C2C3=C(C=C[C@@]2(C(C1)(C)C)C)C=C(C(=O)C3=O)C(C)C

InChI:
InChI=1S/C20H22O3/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/h6-9,11H,10H2,1-5H3/t20-/m0/s1

InChIKey:
FDOUCWQEJJYQMH-FQEVSTJZSA-N

DeepSMILES:
O=CC=CC=CC=C[C@@]6CC%10)C)C))C))))C=CC=O)C6=O)))CC)C

Functional groups:
CC(=O)C=C1CC=CC2=C1C(=O)C(=O)C(C)=C2

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C3=C(C=CC(=O)C3=O)C=CC2CC1

Scaffold Graph/Node level:
OC1CCC2CCC3CCC(O)C(O)C3C2C1

Scaffold Graph level:
CC1CCC2CCC3CCC(C)C(C)C3C2C1

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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: Abeoabietane diterpenoids

NP-Likeness score: 2.236

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Chemical structure download