Summary

IMPPAT Phytochemical identifier: IMPHY000693

Phytochemical name: Solstitialin

Synonymous chemical names:
solstitialin

External chemical identifiers:
CID:100715

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Chemical structure information

SMILES:
OC[C@@]1(O)C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1[C@@H]2C(=C)[C@H](C1)O

InChI:
InChI=1S/C15H20O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h9-13,16-17,19H,1-6H2/t9-,10+,11-,12-,13-,15-/m0/s1

InChIKey:
LWOZDCFSMDBOSA-AQEIEYEASA-N

DeepSMILES:
OC[C@@]O)C=O)O[C@H][C@H]5CCC=C)[C@H][C@@H]7C=C)[C@H]C5)O

Functional groups:
C=C(C)C, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CC(=O)OC2C2C(=C)CCC12

Scaffold Graph/Node level:
CC1CCC2CC(O)OC2C2C(C)CCC12

Scaffold Graph level:
CC1CC2CCC(C)C3CCC(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: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 3.488

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Chemical structure download