Summary

IMPPAT Phytochemical identifier: IMPHY002335

Phytochemical name: Crotofolin-a

Synonymous chemical names:
crotofolin-a

Chemical structure information

SMILES:
C=C1CC[C@H]2C(=C(C(=O)O2)C)[C@@H]2[C@@H]1C1=C(C[C@@]2(C)O)C[C@@](C1=O)(C)O

InChI:
InChI=1S/C20H24O5/c1-9-5-6-12-14(10(2)18(22)25-12)16-13(9)15-11(7-19(16,3)23)8-20(4,24)17(15)21/h12-13,16,23-24H,1,5-8H2,2-4H3/t12-,13-,16-,19+,20+/m0/s1

InChIKey:
NASFLAYAXDDGGE-BQYODTMVSA-N

DeepSMILES:
C=CCC[C@H]C=CC=O)O5))C))[C@@H][C@@H]7C=CC[C@@]6C)O)))C[C@@]C5=O))C)O

Functional groups:
C=C(C)C, CC1=C(C)C(=O)CC1, CC1=C(C)COC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2OC(=O)C=C2C2CCC3=C(C(=O)CC3)C12

Scaffold Graph/Node level:
CC1CCC2OC(O)CC2C2CCC3CCC(O)C3C12

Scaffold Graph level:
CC1CC2CCC(C)C3C(CCC4CCC(C)C43)C2C1

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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: Jatropholane diterpenoids

NP-Likeness score: 2.058

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Chemical structure download