Summary

IMPPAT Phytochemical identifier: IMPHY007851

Phytochemical name: Cyclamiretin A

Synonymous chemical names:
cyclamiretin a

External chemical identifiers:
CID:12305336, ZINC:ZINC000115115333, SureChEMBL:SCHEMBL1049154

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Chemical structure information

SMILES:
O=C[C@@]1(C)CC[C@]23[C@@H](C1)[C@]1(CC[C@H]4[C@@]([C@@]1(C[C@H]3O)C)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O)OC2

InChI:
InChI=1S/C30H48O4/c1-24(2)19-7-11-27(5)20(26(19,4)10-9-22(24)32)8-12-30-21-15-25(3,17-31)13-14-29(21,18-34-30)23(33)16-28(27,30)6/h17,19-23,32-33H,7-16,18H2,1-6H3/t19-,20+,21+,22-,23+,25-,26-,27+,28-,29+,30-/m0/s1

InChIKey:
UBWMMEPLQFWYCH-GFRLSDCRSA-N

DeepSMILES:
O=C[C@@]C)CC[C@@][C@@H]C6)[C@]CC[C@H][C@@][C@@]6C[C@H]%10O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))OC5

Functional groups:
CC=O, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC23OCC4(CCCCC42)CCC13

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC23OCC4(CCCCC42)CCC13

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC23CCC4(CCCCC42)CCC13

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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: Oleanane triterpenoids

NP-Likeness score: 3.246

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Chemical structure download