Summary

IMPPAT Phytochemical identifier: IMPHY014883

Phytochemical name: Fulvine

Synonymous chemical names:
crispatine

External chemical identifiers:
CID:73413, FDASRS:R3MQ366VXD

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Chemical structure information

SMILES:
O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@H]([C@]([C@@H]1C)(C)O)C

InChI:
InChI=1S/C16H23NO5/c1-9-14(18)21-8-11-4-6-17-7-5-12(13(11)17)22-15(19)10(2)16(9,3)20/h4,9-10,12-13,20H,5-8H2,1-3H3/t9-,10-,12-,13-,16+/m1/s1

InChIKey:
PSUFRPOAICRSTC-RYQNPAGMSA-N

DeepSMILES:
O=CO[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@H][C@][C@@H]%14C))C)O))C

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:
O=C1CCCC(=O)OC2CCN3CC=C(CO1)C23

Scaffold Graph/Node level:
OC1CCCC(O)OC2CCN3CCC(CO1)C23

Scaffold Graph level:
CC1CCCC(C)CC2CCC3CCC(CC1)C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrrolizines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2.422

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Chemical structure download