Summary

IMPPAT Phytochemical identifier: IMPHY002785

Phytochemical name: Plectrin

Synonymous chemical names:
plectrin

External chemical identifiers:
CID:101317816, ZINC:ZINC000238739965

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1[C@@H](O)C2=C([C@@]3([C@@H]1C(=C(C)C(=O)C3)C)C)C(=O)[C@@H]([C@]1(C2=O)C[C@@H]1C)O

InChI:
InChI=1S/C22H26O7/c1-8-6-22(8)19(27)13-15(17(26)20(22)28)21(5)7-12(24)9(2)10(3)14(21)18(16(13)25)29-11(4)23/h8,14,16,18,20,25,28H,6-7H2,1-5H3/t8-,14+,16-,18-,20-,21-,22+/m0/s1

InChIKey:
USCKUXUXQDJZGI-IIHXGUGSSA-N

DeepSMILES:
CC=O)O[C@@H][C@@H]O)C=C[C@@][C@@H]6C=CC)C=O)C6)))C)))C))C=O)[C@@H][C@]C6=O))C[C@@H]3C))))O

Functional groups:
CC(=O)C(C)=C(C)C, CC(=O)OC, CC1=C(C)C(=O)CCC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CCC3=C(C(=O)CC4(CC4)C3=O)C2C1

Scaffold Graph/Node level:
OC1CCC2CCC3C(C(O)CC4(CC4)C3O)C2C1

Scaffold Graph level:
CC1CCC2CCC3C(C(C)CC4(CC4)C3C)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: Cycloabietane diterpenoids

NP-Likeness score: 2.42

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Chemical structure download