Summary

IMPPAT Phytochemical identifier: IMPHY012640

Phytochemical name: Sativan

Synonymous chemical names:
sativan, sativin

External chemical identifiers:
CID:596401

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Chemical structure information

SMILES:
COc1cc(OC)ccc1C1COc2c(C1)ccc(c2)O

InChI:
InChI=1S/C17H18O4/c1-19-14-5-6-15(17(9-14)20-2)12-7-11-3-4-13(18)8-16(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3

InChIKey:
TUXCLJQCYVCGDW-UHFFFAOYSA-N

DeepSMILES:
COcccOC))ccc6CCOccC6)cccc6)O

Functional groups:
cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2COc3ccccc3C2)cc1

Scaffold Graph/Node level:
C1CCC(C2COC3CCCCC3C2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: O-methylated isoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones

NP-Likeness score: 0.969

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Chemical structure download