Summary

IMPPAT Phytochemical identifier: IMPHY003650

Phytochemical name: 1,9-Dideoxyforskolin

Synonymous chemical names:
1,9-dideoxyforskohlin, 1,9-dideoxyforskolin

External chemical identifiers:
CID:107948, ChEMBL:CHEMBL519570, ChEBI:50295, ZINC:ZINC000001319840, FDASRS:OAW710HWIX, SureChEMBL:SCHEMBL905267

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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)CCCC1(C)C)O

InChI:
InChI=1S/C22H34O5/c1-8-20(5)12-14(24)16-21(6)11-9-10-19(3,4)17(21)15(25)18(26-13(2)23)22(16,7)27-20/h8,15-18,25H,1,9-12H2,2-7H3/t15-,16+,17-,18-,20-,21+,22-/m0/s1

InChIKey:
ZKZMDXUDDJYAIB-SUCLLAFCSA-N

DeepSMILES:
C=C[C@@]C)CC=O)[C@H][C@@]O6)C)[C@@H]OC=O)C)))[C@H][C@@H][C@]6C)CCCC6C)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: 3.241

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Chemical structure download