Summary

IMPPAT Phytochemical identifier: IMPHY007942

Phytochemical name: [(1S,2S,5R,8S,9S,10S,11R,15S)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate

Synonymous chemical names:
effusanin b

External chemical identifiers:
CID:34174831, ZINC:ZINC000026893086

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Chemical structure information

SMILES:
CC(=O)O[C@H]1CCC([C@@H]2[C@]31CO[C@]([C@H]2O)([C@]12[C@H]3CC[C@H](C1)C(=C)C2=O)O)(C)C

InChI:
InChI=1S/C22H30O6/c1-11-13-5-6-14-20-10-27-22(26,21(14,9-13)17(11)24)18(25)16(20)19(3,4)8-7-15(20)28-12(2)23/h13-16,18,25-26H,1,5-10H2,2-4H3/t13-,14+,15+,16-,18+,20-,21+,22-/m1/s1

InChIKey:
TZECSBJPAFKEQJ-FHEFCECDSA-N

DeepSMILES:
CC=O)O[C@H]CCC[C@@H][C@@]6CO[C@][C@H]6O))[C@][C@H]6CC[C@H]C6)C=C)C7=O))))))))O))))))C)C

Functional groups:
C=C(C)C(C)=O, CC(=O)OC, CO, CO[C@](C)(C)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)C23CC1CCC2C12CCCCC1CC3OC2

Scaffold Graph/Node level:
CC1C2CCC3C45CCCCC4CC(OC5)C3(C2)C1O

Scaffold Graph level:
CC1C2CCC3C45CCCCC4CC(CC5)C3(C2)C1C

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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: Kaurane and Phyllocladane diterpenoids

NP-Likeness score: 4.023

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Chemical structure download