Summary

IMPPAT Phytochemical identifier: IMPHY004325

Phytochemical name: (1'S,2R,4R,5'R)-5,7-dihydroxy-6',6'-dimethyl-4-(2-methylpropyl)spiro[3,4-dihydrochromene-2,2'-bicyclo[3.1.1]heptane]-6,8-dicarbaldehyde

Synonymous chemical names:
robustadial a

External chemical identifiers:
CID:44558995, ChEMBL:CHEMBL509920, ZINC:ZINC000040379867

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Chemical structure information

SMILES:
O=Cc1c2O[C@]3(CC[C@@H]4C[C@H]3C4(C)C)C[C@H](c2c(c(c1O)C=O)O)CC(C)C

InChI:
InChI=1S/C23H30O5/c1-12(2)7-13-9-23(6-5-14-8-17(23)22(14,3)4)28-21-16(11-25)19(26)15(10-24)20(27)18(13)21/h10-14,17,26-27H,5-9H2,1-4H3/t13-,14-,17+,23-/m1/s1

InChIKey:
SULUCYRQUAHFJK-NNKAPNPISA-N

DeepSMILES:
O=CccO[C@]CC[C@@H]C[C@H]6C4C)C)))))))C[C@H]c6ccc%10O))C=O)))O)))CCC)C

Functional groups:
cC=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCC1(CCC3CC1C3)O2

Scaffold Graph/Node level:
C1CCC2OC3(CCC4CC3C4)CCC2C1

Scaffold Graph level:
C1CCC2CC3(CCC4CC3C4)CCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Polyketides, Terpenoids

NP Classifier Superclass: Phloroglucinols

NP Classifier Class: Phloroglucinol-terpene hybrids

NP-Likeness score: 2.497

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Chemical structure download