Summary

IMPPAT Phytochemical identifier: IMPHY013355

Phytochemical name: 1beta-hydroxy arbusculin A

Synonymous chemical names:
1β-hydroxy-arbusculin a

External chemical identifiers:
CID:25171947, ChEBI:66024, ZINC:ZINC000085508516

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Chemical structure information

SMILES:
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@@H]2[C@](C)(O)CC[C@H]1O)C

InChI:
InChI=1S/C15H22O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h9-12,16,18H,1,4-7H2,2-3H3/t9-,10+,11-,12+,14-,15+/m0/s1

InChIKey:
LVABKRFKENTQBT-SYPGZIFDSA-N

DeepSMILES:
C=CC=O)O[C@H][C@H]5CC[C@@][C@@H]6[C@]C)O)CC[C@H]6O))))))C

Functional groups:
C=C1CCOC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC1CCCCC12

Scaffold Graph/Node level:
CC1C(O)OC2C3CCCCC3CCC12

Scaffold Graph level:
CC1CC2C3CCCCC3CCC2C1C

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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: Eudesmane sesquiterpenoids, Guaiane sesquiterpenoids

NP-Likeness score: 3.597

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Chemical structure download