Summary

IMPPAT Phytochemical identifier: IMPHY008819

Phytochemical name: Holarrhetine

Synonymous chemical names:
holarrhetine

Chemical structure information

SMILES:
CN1CC2C3(C1)C(OC(=O)CC=C(C)C)CC1C(C3CC2)CC=C2C1(C)CCC(C2)N(C)C

InChI:
InChI=1S/C29H46N2O2/c1-19(2)7-12-27(32)33-26-16-25-23(24-11-9-21-17-31(6)18-29(21,24)26)10-8-20-15-22(30(4)5)13-14-28(20,25)3/h7-8,21-26H,9-18H2,1-6H3

InChIKey:
GZIHCSJHMIRZCP-UHFFFAOYSA-N

DeepSMILES:
CNCCCC5)COC=O)CC=CC)C))))))CCCC6CC9)))CC=CC6C)CCCC6)NC)C

Functional groups:
CC=C(C)C, CN(C)C, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC34CNCC3CCC4C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid esters

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Steroidal alkaloids

NP-Likeness score: 2.528

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Chemical structure download