Summary

IMPPAT Phytochemical identifier: IMPHY007393

Phytochemical name: 16-Oxoprometaphanine

Synonymous chemical names:
16-oxoprometaphanine, 16-oxoprotometaphanine

External chemical identifiers:
CID:91895298, ZINC:ZINC000095914142, MolPort-035-705-742

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Chemical structure information

SMILES:
COC1=CC[C@@]23[C@](C1=O)(C[C@@H](c1c3c(OC)c(cc1)OC)O)N(C)C(=O)C2

InChI:
InChI=1S/C20H23NO6/c1-21-15(23)10-19-8-7-14(26-3)18(24)20(19,21)9-12(22)11-5-6-13(25-2)17(27-4)16(11)19/h5-7,12,22H,8-10H2,1-4H3/t12-,19+,20+/m0/s1

InChIKey:
ZLACZJGCNXVIAX-NXXCRTJYSA-N

DeepSMILES:
COC=CC[C@][C@]C6=O))C[C@@H]cc6cOC))ccc6))OC))))))O)))NC)C=O)C5

Functional groups:
CC(=O)N(C)C, CC=C(OC)C(C)=O, CO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC23CC=CC(=O)C2(CCc2ccccc23)N1

Scaffold Graph/Node level:
OC1CC23CCCC(O)C2(CCC2CCCCC23)N1

Scaffold Graph level:
CC1CC23CCC4CCCCC4C2(CCCC3C)C1

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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: Hasubanan alkaloids

NP-Likeness score: 2.141

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Chemical structure download