Summary

IMPPAT Phytochemical identifier: IMPHY004041

Phytochemical name: [(3R,4aR,5S,6S,6aS,10aS,10bS)-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate

Synonymous chemical names:
1-deoxyforskolin, 7beta-acetoxy-6beta,9alpha-dihydroxy-8,13-epoxy-labd-14-en-11-one

External chemical identifiers:
CID:14219439, ZINC:ZINC000025725909, SureChEMBL:SCHEMBL4922859

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Chemical structure information

SMILES:
C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)CCCC1(C)C)O)O

InChI:
InChI=1S/C22H34O6/c1-8-19(5)12-14(24)22(26)20(6)11-9-10-18(3,4)16(20)15(25)17(27-13(2)23)21(22,7)28-19/h8,15-17,25-26H,1,9-12H2,2-7H3/t15-,16-,17-,19-,20-,21+,22-/m0/s1

InChIKey:
PXYAFNGUEZPJBI-OAUGPMCWSA-N

DeepSMILES:
C=C[C@@]C)CC=O)[C@][C@@]O6)C)[C@@H]OC=O)C)))[C@H][C@@H][C@]6C)CCCC6C)C)))))))O))))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: 2.953

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Chemical structure download