Summary

IMPPAT Phytochemical identifier: IMPHY000236

Phytochemical name: Zizyberenalic acid

Synonymous chemical names:
zizyberenalic acid

External chemical identifiers:
CID:101936049, ChEMBL:CHEMBL3962148, ZINC:ZINC000095099457

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Chemical structure information

SMILES:
O=CC1=CC([C@H]2[C@@]1(C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@@H]3[C@@H](CC1)C(=C)C)C(=O)O)(C)C

InChI:
InChI=1S/C30H44O3/c1-18(2)20-10-13-30(25(32)33)15-14-27(5)21(24(20)30)8-9-23-28(27,6)12-11-22-26(3,4)16-19(17-31)29(22,23)7/h16-17,20-24H,1,8-15H2,2-7H3,(H,32,33)/t20-,21+,22-,23-,24+,27+,28+,29-,30-/m0/s1

InChIKey:
GUPQNHIGLNUBOG-XWZLEBTESA-N

DeepSMILES:
O=CC=CC[C@H][C@@]5C)[C@H]CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@][C@@H]6[C@@H]CC5))C=C)C))))C=O)O))))))))))))C)C

Functional groups:
C=C(C)C, CC(=O)O, CC=C(C)C=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph/Node level:
C1CC2CCC3C(CCC4C5CCCC5CCC43)C2C1

Scaffold Graph level:
C1CC2CCC3C(CCC4C5CCCC5CCC43)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Abeolupane triterpenoids, Lupane triterpenoids

NP-Likeness score: 2.99

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Chemical structure download