Summary

IMPPAT Phytochemical identifier: IMPHY005243

Phytochemical name: Dihydroatisine

Synonymous chemical names:
dihydroatisine

External chemical identifiers:
CID:21606634, ZINC:ZINC000004104811

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Chemical structure information

SMILES:
OCCN1C[C@]2(C)CCC[C@]3(C1)[C@@H]2CC[C@]12[C@H]3C[C@H](CC1)C(=C)[C@H]2O

InChI:
InChI=1S/C22H35NO2/c1-15-16-4-8-21(19(15)25)9-5-17-20(2)6-3-7-22(17,18(21)12-16)14-23(13-20)10-11-24/h16-19,24-25H,1,3-14H2,2H3/t16-,17+,18+,19+,20-,21-,22-/m0/s1

InChIKey:
KNYGXNFGZONVKK-BZDFKLGJSA-N

DeepSMILES:
OCCNC[C@]C)CCC[C@]C8)[C@@H]6CC[C@][C@H]6C[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=C1CC23CCC1CC2C12CCCC(CNC1)C2CC3

Scaffold Graph/Node level:
CC1CC23CCC1CC2C12CCCC(CNC1)C2CC3

Scaffold Graph level:
CC1CC23CCC1CC2C12CCCC(CCC1)C2CC3

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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

NP Classifier Class: Terpenoid alkaloids

NP-Likeness score: 2.341

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Chemical structure download