Summary

IMPPAT Phytochemical identifier: IMPHY001600

Phytochemical name: Kulactone

Synonymous chemical names:
kulactone

External chemical identifiers:
CID:15560423, ChEMBL:CHEMBL464664

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Chemical structure information

SMILES:
CC(=CCC[C@H]1C(=O)O[C@@H]2[C@@H]1[C@]1(C)CC[C@H]3C(=CC[C@@H]4[C@]3(C)CCC(=O)C4(C)C)[C@]1(C2)C)C

InChI:
InChI=1S/C30H44O3/c1-18(2)9-8-10-19-25-22(33-26(19)32)17-30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,19-20,22-23,25H,8,10,12-17H2,1-7H3/t19-,20+,22+,23+,25-,28-,29+,30-/m1/s1

InChIKey:
ZIVZDNPCRURPNL-QCWHEMHRSA-N

DeepSMILES:
CC=CCC[C@H]C=O)O[C@@H][C@@H]5[C@]C)CC[C@H]C=CC[C@@H][C@]6C)CCC=O)C6C)C)))))))))[C@]6C9)C)))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CC=C3C2CCC2C3CC3OC(=O)CC32)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CC(O)OC4CC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CC(C)CC4CC23)C1

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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: Lanostane, Tirucallane and Euphane triterpenoids

NP-Likeness score: 3.633

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Chemical structure download