Summary

IMPPAT Phytochemical identifier: IMPHY010722

Phytochemical name: Swertialactone D

Synonymous chemical names:
swertialactone d

Chemical structure information

SMILES:
CC([C@@H]1CC[C@]2(C1=CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)[C@@H]2O[C@H](C1(C)C)OC2=O)C)C)C

InChI:
InChI=1S/C30H46O3/c1-17(2)18-11-14-27(5)19(18)12-15-28(6)21(27)9-10-22-29(28,7)16-13-20-26(3,4)25-32-23(24(31)33-25)30(20,22)8/h12,17-18,20-23,25H,9-11,13-16H2,1-8H3/t18-,20-,21+,22-,23?,25?,27-,28+,29+,30-/m0/s1

InChIKey:
VORXDCSUUZISOZ-AFSOILIDSA-N

DeepSMILES:
CC[C@@H]CC[C@]C5=CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H][C@]6C)[C@@H]O[C@H]C6C)C))OC5=O)))))))))))))))C)))))C)))))C

Functional groups:
CC=C(C)C, C[C@H]1OCC(=O)O1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CC3CCC4C5CC=C6CCCC6C5CCC4C3C1O2

Scaffold Graph/Node level:
OC1OC2CC3CCC4C5CCC6CCCC6C5CCC4C3C1O2

Scaffold Graph level:
CC1CC2CC3CCC4C5CCC6CCCC6C5CCC4C3C1C2

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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: Hopane and Moretane triterpenoids

NP-Likeness score: 2.658

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Chemical structure download