Summary

IMPPAT Phytochemical identifier: IMPHY009008

Phytochemical name: Perovskone

Synonymous chemical names:
perovskone

External chemical identifiers:
CID:101629488

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Chemical structure information

SMILES:
CC1=CC[C@@]23[C@@]45C1C[C@H]1[C@]5(O[C@]5(C4)CCCC(C5CC2)(C)C)C(=C(C3=O)C(C)C)OC1(C)C

InChI:
InChI=1S/C30H42O3/c1-17(2)22-23(31)27-13-9-18(3)19-15-21-26(6,7)32-24(22)30(21)29(19,27)16-28(33-30)12-8-11-25(4,5)20(28)10-14-27/h9,17,19-21H,8,10-16H2,1-7H3/t19?,20?,21-,27-,28+,29+,30+/m1/s1

InChIKey:
DVCBBGWACDEUAQ-IXQQZYDCSA-N

DeepSMILES:
CC=CC[C@@][C@]C6C[C@H][C@]5O[C@]C8)CCCCC6CC%15)))C)C)))))))C=CC9=O))CC)C)))OC5C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2OCC3CC4C=CCC15CCC1CCCCC16CC45C23O6

Scaffold Graph/Node level:
OC1CC2OCC3CC4CCCC15CCC1CCCCC16CC45C32O6

Scaffold Graph level:
CC1CC2CCC3CC4CCCC15CCC1CCCCC16CC23C45C6

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesterterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Icetexane diterpenoids

NP-Likeness score: 3.023

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Chemical structure download