Summary

IMPPAT Phytochemical identifier: IMPHY002401

Phytochemical name: Holarricine

Synonymous chemical names:
holarricine

Chemical structure information

SMILES:
OC[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC(=O)[C@@H]2[C@@H](N)C)CC=C1[C@]3(C)CC[C@@H](C1)N

InChI:
InChI=1S/C21H32N2O3/c1-11(22)18-16(25)8-15-14-4-3-12-7-13(23)5-6-20(12,2)19(14)17(26)9-21(15,18)10-24/h3,11,13-15,18-19,24H,4-10,22-23H2,1-2H3/t11-,13-,14-,15-,18-,19+,20-,21+/m0/s1

InChIKey:
FAXPUMXEROXVIL-AOESGJPPSA-N

DeepSMILES:
OC[C@]CC=O)[C@H][C@H][C@@H]6CC=O)[C@@H]9[C@@H]N)C))))))CC=C[C@]6C)CC[C@@H]C6)N

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CC(=O)C3C4CCCCC4=CCC3C2C1

Scaffold Graph/Node level:
OC1CC2CC(O)C3C4CCCCC4CCC3C2C1

Scaffold Graph level:
CC1CC2CC(C)C3C4CCCCC4CCC3C2C1

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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: Pregnane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 2.471

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Chemical structure download