Summary

IMPPAT Phytochemical identifier: IMPHY005612

Phytochemical name: Enhydrin

Synonymous chemical names:
enhydrin

External chemical identifiers:
CID:5281441, ZINC:ZINC000004098064

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Chemical structure information

SMILES:
COC(=O)/C/1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)[C@]1(C)O[C@@H]1C)C(=C)C(=O)O2

InChI:
InChI=1S/C23H28O10/c1-10-14-16(31-21(27)23(5)11(2)32-23)15(29-12(3)24)13(20(26)28-6)8-7-9-22(4)18(33-22)17(14)30-19(10)25/h8,11,14-18H,1,7,9H2,2-6H3/b13-8+/t11-,14-,15+,16+,17+,18-,22-,23-/m1/s1

InChIKey:
VCBNPTWPJQLHQN-FQAPAZNFSA-N

DeepSMILES:
COC=O)/C=C/CC[C@@]C)O[C@@H]3[C@@H][C@@H][C@@H][C@H]%11OC=O)C))))OC=O)[C@]C)O[C@@H]3C)))))))C=C)C=O)O5

Functional groups:
C/C=C(C)C(=O)OC, C=C1CCOC1=O, CC(=O)OC, C[C@@]1(C)O[C@@H]1C, C[C@H]1O[C@@]1(C)C(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C3OC3CCC=CCC(OC(=O)C3CO3)C12

Scaffold Graph/Node level:
CC1C(O)OC2C3OC3CCCCCC(OC(O)C3CO3)C12

Scaffold Graph level:
CC(CC1CCCCCC2CC2C2CC(C)C(C)C12)C1CC1

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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: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 3.097

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Chemical structure download