Summary

IMPPAT Phytochemical identifier: IMPHY003921

Phytochemical name: Brassinolide

Synonymous chemical names:
brassinolide, brassinolides

External chemical identifiers:
CID:115196, ChEBI:28277, ZINC:ZINC000008221384, FDASRS:Y9IQ1L53OX, SureChEMBL:SCHEMBL119753, MolPort-003-987-191

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Chemical structure information

SMILES:
O[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)[C@@H]([C@H](C(C)C)C)O

InChI:
InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1

InChIKey:
IXVMHGVQKLDRKH-KNBKMWSGSA-N

DeepSMILES:
O[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))[C@@H][C@H]CC)C))C))O

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: 2.835

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Chemical structure download