Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013587

Phytochemical name: Neopine

Synonymous chemical names:
neopine

External chemical identifiers:
CID:CID_5462437, ChEBI:CHEBI:7509, FDASRS:TM43JB0IA8, SureChEMBL:SCHEMBL679477

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Chemical structure information

SMILES:
COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)C4=CC[C@@H]1O)C

InChI:
InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/t12-,13+,17+,18+/m1/s1

InChIKey:
NNDKZTBFZTWKLA-QISBLDNZSA-N

DeepSMILES:
COcccccc6O[C@@H][C@]5CCN[C@H]C%11)C6=CC[C@@H]%10O))))))C

Functional groups:
cOC, CN(C)C, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3Cc4cccc5c4C2(CCN3)C(CC1)O5

Scaffold Graph/Node level:
C1CC2CC3NCCC45C(CCCC34)OC(C1)C25

Scaffold Graph level:
C1CC2CC3CCCC45C(CCCC34)CC(C1)C25

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Morphinan alkaloids

NP-Likeness score: 2.496

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Chemical structure download