Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004653

Phytochemical name: Julandine

Synonymous chemical names:
Julandine, julandine

External chemical identifiers:
CID:CID_10407368, ZINC:ZINC000038795360

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Chemical structure information

SMILES:
COc1ccc(cc1)C1=C(C[C@@H]2N(C1)CCCC2)c1ccc(c(c1)OC)OC

InChI:
InChI=1S/C24H29NO3/c1-26-20-10-7-17(8-11-20)22-16-25-13-5-4-6-19(25)15-21(22)18-9-12-23(27-2)24(14-18)28-3/h7-12,14,19H,4-6,13,15-16H2,1-3H3/t19-/m1/s1

InChIKey:
GZQPRQAGPHGFNW-LJQANCHMSA-N

DeepSMILES:
COcccccc6))C=CC[C@@H]NC6)CCCC6)))))))cccccc6)OC)))OC

Functional groups:
cOC, cC(=C(c)C)C, CN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2=C(c3ccccc3)CN3CCCCC3C2)cc1

Scaffold Graph/Node level:
C1CCC(C2CC3CCCCN3CC2C2CCCCC2)CC1

Scaffold Graph level:
C1CCC(C2CC3CCCCC3CC2C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Stilbenes

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Indolizidine alkaloids

NP-Likeness score: 0.314

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Chemical structure download