Summary

IMPPAT Phytochemical identifier: IMPHY009134

Phytochemical name: Wallichienene

Synonymous chemical names:
wallichienene

External chemical identifiers:
CID:12444932, ZINC:ZINC000070454221

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Chemical structure information

SMILES:
CC([C@H]1CCC2=C3[C@](CC[C@]12C)(C)[C@]1(C)CC[C@@H]2[C@]([C@H]1C=C3)(C)CCCC2(C)C)C

InChI:
InChI=1S/C30H48/c1-20(2)21-10-11-22-23-12-13-25-28(6)16-9-15-26(3,4)24(28)14-17-30(25,8)29(23,7)19-18-27(21,22)5/h12-13,20-21,24-25H,9-11,14-19H2,1-8H3/t21-,24+,25-,27-,28+,29-,30-/m1/s1

InChIKey:
UIYGWCYYBGLGBF-ZNABNZNXSA-N

DeepSMILES:
CC[C@H]CCC=C[C@]CC[C@]96C))))C)[C@]C)CC[C@@H][C@][C@H]6C=C%10)))C)CCCC6C)C))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C3CCCCC3CCC2C2CCC3CCCC3=C12

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Neohopane triterpenoids

NP-Likeness score: 3.408

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Chemical structure download