Summary

IMPPAT Phytochemical identifier: IMPHY005109

Phytochemical name: Pichierenyl acetate

Synonymous chemical names:
pichierenol

External chemical identifiers:
CID:21672664, ZINC:ZINC000165984582

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Chemical structure information

SMILES:
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@H]1C2=CC[C@@]2([C@]1(C)CC[C@]1([C@H]2CCCC1(C)C)C)C)C

InChI:
InChI=1S/C32H52O2/c1-21(33)34-26-15-17-29(6)22-14-18-32(9)25-11-10-16-27(2,3)31(25,8)20-19-30(32,7)23(22)12-13-24(29)28(26,4)5/h14,23-26H,10-13,15-20H2,1-9H3/t23-,24-,25+,26-,29+,30+,31-,32-/m0/s1

InChIKey:
UAUCHCSYYNBVAC-QQXKENJMSA-N

DeepSMILES:
CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@H]C6=CC[C@@][C@]6C)CC[C@][C@H]6CCCC6C)C))))))C)))))C)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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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: Multiflorane triterpenoids

NP-Likeness score: 2.881

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Chemical structure download