Summary

IMPPAT Phytochemical identifier: IMPHY013598

Phytochemical name: Diffusarotenoid

Synonymous chemical names:
diffusarotenoid

External chemical identifiers:
CID:100933428

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Chemical structure information

SMILES:
CCCCC(=O)OC1Oc2c(O)cccc2-c2c1oc1cc(O)c(cc1c2=O)C

InChI:
InChI=1S/C22H20O7/c1-3-4-8-17(25)28-22-21-18(12-6-5-7-14(23)20(12)29-22)19(26)13-9-11(2)15(24)10-16(13)27-21/h5-7,9-10,22-24H,3-4,8H2,1-2H3

InChIKey:
QGXIYXXRDGMFBG-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)OCOccO)cccc6-cc%10occcO)ccc6c%10=O))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2c(oc3ccccc13)COc1ccccc1-2

Scaffold Graph/Node level:
OC1C2CCCCC2OC2COC3CCCCC3C21

Scaffold Graph level:
CC1C2CCCCC2CC2CCC3CCCCC3C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Rotenoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Rotenoids

NP-Likeness score: 1.407

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Chemical structure download