Summary

IMPPAT Phytochemical identifier: IMPHY010444

Phytochemical name: (1R,2R,4S,5R,8S,12R,13S,14R,17R,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one

Synonymous chemical names:
songoramine

External chemical identifiers:
CID:100930478

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Chemical structure information

SMILES:
CCN1[C@@H]2[C@@H]3C[C@H]4[C@@]2([C@H]2OC1[C@]4(C)CC2)[C@H]1[C@@]23C[C@H](C(=C)[C@H]2O)C(=O)C1

InChI:
InChI=1S/C22H29NO3/c1-4-23-17-12-7-14-20(3)6-5-16(26-19(20)23)22(14,17)15-8-13(24)11-9-21(12,15)18(25)10(11)2/h11-12,14-19,25H,2,4-9H2,1,3H3/t11-,12+,14-,15-,16+,17-,18-,19?,20-,21+,22+/m1/s1

InChIKey:
YSSPOBAEOOLGAT-KXMRFWLFSA-N

DeepSMILES:
CCN[C@@H][C@@H]C[C@H][C@@]5[C@H]OC9[C@]6C)CC6))))))[C@H][C@]6C[C@H]C=C)[C@H]5O)))C=O)C6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CC1C(=O)CC2C12C4CCC5C(NC1C3CC52)O4

Scaffold Graph/Node level:
CC1CC23CC1C(O)CC2C12C4CCC5C(NC1C3CC52)O4

Scaffold Graph level:
CC1CC2C3(CC(C)C1C3)C1CC3C4CCC5CC4CC1C532

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP-Likeness score: 3.667

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Chemical structure download