Summary

IMPPAT Phytochemical identifier: IMPHY009186

Phytochemical name: Safficinolide

Synonymous chemical names:
safficinolide

External chemical identifiers:
CID:85152699, ChEBI:174648

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Chemical structure information

SMILES:
O=CC12CCCC(C2C(=O)Oc2c1c(C=O)cc(c2O)C(C)C)(C)C

InChI:
InChI=1S/C20H24O5/c1-11(2)13-8-12(9-21)14-16(15(13)23)25-18(24)17-19(3,4)6-5-7-20(14,17)10-22/h8-11,17,23H,5-7H2,1-4H3

InChIKey:
VBEKTSBYXBBXEO-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCCC6C=O)Occ%10cC=O))ccc6O))CC)C))))))))))C)C

Functional groups:
CC=O, cC=O, cO, cOC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Oc2ccccc2C2CCCCC12

Scaffold Graph/Node level:
OC1OC2CCCCC2C2CCCCC12

Scaffold Graph level:
CC1CC2CCCCC2C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 3,4-dihydrocoumarins

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Secoabietane diterpenoids

NP-Likeness score: 2.112

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Chemical structure download