Summary

IMPPAT Phytochemical identifier: IMPHY008202

Phytochemical name: Assafoetidnol B

Synonymous chemical names:
assafoetidnol b

External chemical identifiers:
CID:636584, ZINC:ZINC000032296272, FDASRS:18842MRL1M

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Chemical structure information

SMILES:
CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)[C@H](O)[C@H](C(=C)[C@@H]2COc1ccc2c(c1)oc(=O)cc2)O)C

InChI:
InChI=1S/C26H32O7/c1-14-18(13-31-17-8-6-16-7-9-21(28)33-19(16)12-17)26(5)11-10-20(32-15(2)27)25(3,4)24(26)23(30)22(14)29/h6-9,12,18,20,22-24,29-30H,1,10-11,13H2,2-5H3/t18-,20-,22-,23+,24+,26-/m0/s1

InChIKey:
CKPWNMFJQJVNER-DVITTYBWSA-N

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

Functional groups:
C=C(C)C, CC(=O)OC, 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: 2.206

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Chemical structure download