Summary

IMPPAT Phytochemical identifier: IMPHY014263

Phytochemical name: 28-Norbrassinolide

Synonymous chemical names:
norbrassinolide

External chemical identifiers:
CID:13845880, ZINC:ZINC000077311914

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Chemical structure information

SMILES:
CC(C[C@H]([C@@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2COC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)O)O)C

InChI:
InChI=1S/C27H46O6/c1-14(2)10-22(29)24(31)15(3)17-6-7-18-16-13-33-25(32)20-11-21(28)23(30)12-27(20,5)19(16)8-9-26(17,18)4/h14-24,28-31H,6-13H2,1-5H3/t15-,16-,17+,18-,19-,20+,21-,22+,23+,24+,26+,27+/m0/s1

InChIKey:
CJNLSQRTIXIHGW-BNYRCUELSA-N

DeepSMILES:
CCC[C@H][C@@H][C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6COC=O)[C@@H][C@]7C)C[C@@H]O)[C@H]C6)O))))))))))))))))))C))O))O)))C

Functional groups:
CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2C3CCCC3CCC2C2CCCCC12

Scaffold Graph/Node level:
OC1OCC2C3CCCC3CCC2C2CCCCC12

Scaffold Graph level:
CC1CCC2C3CCCC3CCC2C2CCCCC12

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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 lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ergostane steroids

NP-Likeness score: 2.709

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Chemical structure download