Summary

IMPPAT Phytochemical identifier: IMPHY000503

Phytochemical name: Wrightial

Synonymous chemical names:
wrightial

Chemical structure information

SMILES:
O=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C

InChI:
InChI=1S/C27H44O2/c1-18(7-6-16-28)19-10-12-25(5)21-9-8-20-23(2,3)22(29)11-13-26(20)17-27(21,26)15-14-24(19,25)4/h16,18-22,29H,6-15,17H2,1-5H3/t18-,19-,20+,21+,22+,24-,25+,26-,27+/m1/s1

InChIKey:
GUPIXAPMSOUQDQ-IBGZVUSSSA-N

DeepSMILES:
O=CCC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C

Functional groups:
CC=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

Scaffold Graph/Node level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

Scaffold Graph level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

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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: Cycloartane triterpenoids

NP-Likeness score: 3.357

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Chemical structure download