Summary

IMPPAT Phytochemical identifier: IMPHY013626

Phytochemical name: Acetyllithosenine

Synonymous chemical names:
acetyllithosenine

External chemical identifiers:
CID:101674027, ZINC:ZINC000238777970

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Chemical structure information

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

InChI:
InChI=1S/C22H35NO9/c1-13(31-14(2)24)22(29,21(5,6)28)19(26)30-12-15-7-9-23-10-8-16(18(15)23)32-17(25)11-20(3,4)27/h7,13,16,18,27-29H,8-12H2,1-6H3/t13-,16+,18+,22+/m0/s1

InChIKey:
RWSVCNGLTCIUJD-RONDGGJASA-N

DeepSMILES:
O=CCCO)C)C)))O[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@@]CO)C)C))[C@@H]OC=O)C)))C))O

Functional groups:
CC(=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: 1.815

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Chemical structure download