Summary

IMPPAT Phytochemical identifier: IMPHY003057

Phytochemical name: Yejuhua lactone

Synonymous chemical names:
yejuhua lactone

External chemical identifiers:
CID:3085251

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1CC2[C@@H](C3C([C@]1(C)O)CC=C3C)OC(=O)C12CC23C(C1(C)C=C2)[C@H]1OC(=O)C(=C)C1CC[C@@]3(C)O

InChI:
InChI=1S/C32H40O8/c1-15-7-8-19-22(15)24-20(13-21(30(19,6)37)38-17(3)33)32(27(35)40-24)14-31-12-11-28(32,4)25(31)23-18(9-10-29(31,5)36)16(2)26(34)39-23/h7,11-12,18-25,36-37H,2,8-10,13-14H2,1,3-6H3/t18?,19?,20?,21-,22?,23+,24+,25?,28?,29-,30+,31?,32?/m1/s1

InChIKey:
DSNIKOZTDZBWKD-XMNJDQQWSA-N

DeepSMILES:
CC=O)O[C@@H]CC[C@@H]CC[C@]7C)O))CC=C5C))))))OC=O)C5CCCC5C)C=C5)))[C@H]OC=O)C=C)C5CC[C@@]%10C)O

Functional groups:
C=C1CCOC1=O, CC(=O)OC, CC=C(C)C, CC=CC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCCC13C=CC(C21)C1(C3)C(=O)OC2C3C=CCC3CCCC21

Scaffold Graph/Node level:
CC1C(O)OC2C1CCCC13CCC(C21)C1(C3)C(O)OC2C3CCCC3CCCC21

Scaffold Graph level:
CC1CC2C(CCCC34CCC(C23)C2(C4)C(C)CC3C4CCCC4CCCC32)C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesterterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cycloeudesmane sesquiterpenoids

NP-Likeness score: 3.304

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Chemical structure download