Summary

IMPPAT Phytochemical identifier: IMPHY006752

Phytochemical name: Heliosupine

Synonymous chemical names:
heliosupine

External chemical identifiers:
CID:5281732, ChEBI:5641, ZINC:ZINC000056871320, FDASRS:XW15Z680DP

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Chemical structure information

SMILES:
C/C=C(C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(O)(C)C)([C@@H](O)C)O)/C

InChI:
InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15-,16+,20+/m0/s1

InChIKey:
HRSGCYGUWHGOPY-UKLMUADPSA-N

DeepSMILES:
C/C=CC=O)O[C@H]CCN[C@@H]5C=CC5))COC=O)[C@@]CO)C)C))[C@@H]O)C))O)))))))))))))/C

Functional groups:
C/C=C(/C)C(=O)OC, CC=C(C)C, CN(C)C, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCN2C1

Scaffold Graph/Node level:
C1CC2CCCN2C1

Scaffold Graph level:
C1CC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2.235

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Chemical structure download