Summary

IMPPAT Phytochemical identifier: IMPHY001973

Phytochemical name: Assafoetidnol A

Synonymous chemical names:
assafoetidnol a

External chemical identifiers:
CID:12041593, ZINC:ZINC000013384209, FDASRS:360517WD50

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Chemical structure information

SMILES:
C=C1C[C@@H](O)[C@H]2[C@@]([C@H]1COc1ccc3c(c1)oc(=O)cc3)(C)CC[C@H](C2(C)C)O

InChI:
InChI=1S/C24H30O5/c1-14-11-18(25)22-23(2,3)20(26)9-10-24(22,4)17(14)13-28-16-7-5-15-6-8-21(27)29-19(15)12-16/h5-8,12,17-18,20,22,25-26H,1,9-11,13H2,2-4H3/t17-,18+,20+,22+,24-/m0/s1

InChIKey:
DPUIHKUQXKLJMN-AVPXBJHFSA-N

DeepSMILES:
C=CC[C@@H]O)[C@H][C@@][C@H]6COcccccc6)oc=O)cc6))))))))))))C)CC[C@H]C6C)C))O

Functional groups:
C=C(C)C, CO, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1COc1ccc2ccc(=O)oc2c1

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1COC1CCC2CCC(O)OC2C1

Scaffold Graph level:
CC1CCC2CCC(CCC3C(C)CCC4CCCCC43)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 2.26

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Chemical structure download