Summary

IMPPAT Phytochemical identifier: IMPHY007603

Phytochemical name: Isoforskolin

Synonymous chemical names:
coleonol b

External chemical identifiers:
CID:9549169, ChEMBL:CHEMBL1519619, ZINC:ZINC000013111092, FDASRS:256AFQ3YUN, SureChEMBL:SCHEMBL4928148, MolPort-003-940-355

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Chemical structure information

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

InChI:
InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(28-12(2)23)17(26)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1

InChIKey:
CLOQVZCSBYBUPB-KGGHGJDLSA-N

DeepSMILES:
C=C[C@@]C)CC=O)[C@][C@@]O6)C)[C@@H]O)[C@H][C@@H][C@]6C)[C@@H]O)CCC6C)C)))))))OC=O)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: 2.994

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Chemical structure download