Summary

IMPPAT Phytochemical identifier: IMPHY010228

Phytochemical name: (1S,5R,8R,9R,10S,11R,13R,14S,15S,16R)-7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol

Synonymous chemical names:
denudatine

External chemical identifiers:
CID:92854548, ZINC:ZINC000030726633, MolPort-047-605-601

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Chemical structure information

SMILES:
CCN1C[C@]2(C)CCC[C@]34[C@H]1[C@H](C[C@H]23)[C@]12[C@H]4[C@@H](O)[C@H](CC1)C(=C)[C@H]2O

InChI:
InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13-,14+,15-,16+,17-,18-,19-,20+,21+,22+/m1/s1

InChIKey:
OVXLNQAYPUEDSI-ZAWREGRRSA-N

DeepSMILES:
CCNC[C@]C)CCC[C@][C@H]8[C@H]C[C@H]95))[C@][C@H]5[C@@H]O)[C@H]CC6))C=C)[C@H]6O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CCC1CC2C12CCCC4CNC1C3CC42

Scaffold Graph/Node level:
CC1CC23CCC1CC2C12CCCC4CNC1C3CC42

Scaffold Graph level:
CC1CC23CCC1CC2C12CCCC4CCC1C3CC42

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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: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids, Diterpenoids

NP Classifier Class: Atisane diterpenoids, Terpenoid alkaloids

NP-Likeness score: 3.668

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Chemical structure download