Summary

IMPPAT Phytochemical identifier: IMPHY009528

Phytochemical name: 9-Deoxyforskolin

Synonymous chemical names:
9-deoxyforskohlin, 9-deoxyforskolin

External chemical identifiers:
CID:13471717, ChEBI:50296, ZINC:ZINC000025725790, SureChEMBL:SCHEMBL6469176

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Chemical structure information

SMILES:
C=C[C@@]1(C)CC(=O)[C@H]2[C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)O

InChI:
InChI=1S/C22H34O6/c1-8-20(5)11-13(24)16-21(6)14(25)9-10-19(3,4)17(21)15(26)18(27-12(2)23)22(16,7)28-20/h8,14-18,25-26H,1,9-11H2,2-7H3/t14-,15-,16+,17-,18-,20-,21+,22-/m0/s1

InChIKey:
SUZLHDUTVMZSEV-WESICCPUSA-N

DeepSMILES:
C=C[C@@]C)CC=O)[C@H][C@@]O6)C)[C@@H]OC=O)C)))[C@H][C@@H][C@]6C)[C@@H]O)CCC6C)C)))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCOC2CCC3CCCCC3C12

Scaffold Graph/Node level:
OC1CCOC2CCC3CCCCC3C12

Scaffold Graph level:
CC1CCCC2CCC3CCCCC3C12

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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: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 3.172

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Chemical structure download