Summary

IMPPAT Phytochemical identifier: IMPHY001125

Phytochemical name: Swertanone

Synonymous chemical names:
swertanone

External chemical identifiers:
CID:102285187, ZINC:ZINC000238769339

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Chemical structure information

SMILES:
O=C1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CC[C@]1([C@@H]2CCCC1(C)C)C)C)C

InChI:
InChI=1S/C30H48O/c1-25(2)15-9-10-23-29(25,7)19-18-28(6)21-11-12-22-26(3,4)24(31)14-16-27(22,5)20(21)13-17-30(23,28)8/h11,20,22-23H,9-10,12-19H2,1-8H3/t20-,22-,23-,27+,28+,29-,30-/m0/s1

InChIKey:
NINOWLHIYZJIFS-QOGOZEPLSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CC=C3C2CCC2C3CCC3CCCCC32)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)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: Multiflorane triterpenoids

NP-Likeness score: 3.089

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Chemical structure download