Summary

IMPPAT Phytochemical identifier: IMPHY013520

Phytochemical name: Psilostachyin

Synonymous chemical names:
psilostachyin, psilostachyin a

External chemical identifiers:
CID:71586746

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Chemical structure information

SMILES:
O=C1CCC2(O1)[C@@H](C)CC[C@@H]1[C@H]([C@]2(C)O)OC(=O)C1=C

InChI:
InChI=1S/C15H20O5/c1-8-4-5-10-9(2)13(17)19-12(10)14(3,18)15(8)7-6-11(16)20-15/h8,10,12,18H,2,4-7H2,1,3H3/t8-,10-,12+,14-,15?/m0/s1

InChIKey:
IRPFOXRBPHCCTG-QBJVOLRZSA-N

DeepSMILES:
O=CCCCO5)[C@@H]C)CC[C@@H][C@H][C@]7C)O))OC=O)C5=C

Functional groups:
C=C1CCOC1=O, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CC3(CCCC12)CCC(=O)O3

Scaffold Graph/Node level:
CC1C(O)OC2CC3(CCCC21)CCC(O)O3

Scaffold Graph level:
CC1CCC2(CCCC3C(CC(C)C3C)C2)C1

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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: 3.454

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Chemical structure download