Summary

IMPPAT Phytochemical identifier: IMPHY008829

Phytochemical name: Holafrine

Synonymous chemical names:
holafrine

Chemical structure information

SMILES:
O=C(O[C@@H]1CC2C(C3[C@@]41CNC([C@H]4CC3)C)CC=C1[C@]2(C)CC[C@@H](C1)N(C)C)CC=C(C)C

InChI:
InChI=1S/C29H46N2O2/c1-18(2)7-12-27(32)33-26-16-25-22(24-11-10-23-19(3)30-17-29(23,24)26)9-8-20-15-21(31(5)6)13-14-28(20,25)4/h7-8,19,21-26,30H,9-17H2,1-6H3/t19?,21-,22?,23+,24?,25?,26+,28-,29?/m0/s1

InChIKey:
MDIHJZIBYXGUFH-YBVJDGITSA-N

DeepSMILES:
O=CO[C@@H]CCCC[C@]6CNC[C@H]5CC8)))C))))))CC=C[C@]6C)CC[C@@H]C6)NC)C))))))))))))))CC=CC)C

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

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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: 2.686

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Chemical structure download