NP-MRD: Showing NP-Card for brassinolide (NP0317588)

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Record Information

Version

2.0

Created at

2022-09-11 17:33:42 UTC

Updated at

2022-09-11 17:33:42 UTC

NP-MRD ID

NP0317588

Secondary Accession Numbers

None

Natural Product Identification

Common Name

brassinolide

Description

Brassinolide belongs to the class of organic compounds known as brassinolides and derivatives. These are cholestane based steroid lactones containing benzo[c]indeno[5,4-e]oxepin-3-one. Thus, brassinolide is considered to be a sterol lipid molecule. brassinolide is found in Alnus glutinosa, Arabidopsis thaliana, Brassica napus, Brassica rapa, Camellia sinensis, Castanea crenata, Catharanthus roseus, Citrus sinensis, Daucus carota, Distylium racemosum, Fagopyrum esculentum, Helianthus annuus, Lablab purpureus, Lilium maculatum, Marchantia polymorpha, Phaseolus vulgaris, Pinus sylvestris, Raphanus sativus, Rheum rhabarbarum, Senna tora, Vicia faba and Vigna radiata. Brassinolide is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05041400572D          

 45 48  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv0541 05041400572D          

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    4.2242   -5.8105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5299   -5.5330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5918   -6.4891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0724   -6.3559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8053   -7.5825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0971   -8.0057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0808   -6.2230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7952   -5.8105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1832   -5.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9779   -6.1461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3642   -6.7790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5259   -7.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1094   -8.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -7.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952   -4.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9678   -5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130   -4.9420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -5.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400   -6.8550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818   -5.0942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323   -5.3612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573   -4.7399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874   -7.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8103   -5.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5135   -7.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889   -8.4288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -5.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952   -6.6355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  6  0  0  0
 15 14  1  0  0  0  0
 16  4  1  6  0  0  0
 17 13  1  0  0  0  0
 18  7  1  0  0  0  0
 18 16  1  1  0  0  0
 19  8  1  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 20 17  1  0  0  0  0
 21 11  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 23 22  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 25 24  1  0  0  0  0
 26 21  1  0  0  0  0
 27  5  1  1  0  0  0
 27 10  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28  6  1  1  0  0  0
 28 12  1  0  0  0  0
 28 20  1  0  0  0  0
 28 21  1  0  0  0  0
 22 29  1  6  0  0  0
 23 30  1  6  0  0  0
 24 31  1  1  0  0  0
 25 32  1  1  0  0  0
 33 26  2  0  0  0  0
 34 13  1  0  0  0  0
 34 26  1  0  0  0  0
 15 35  1  1  0  0  0
 16 36  1  1  0  0  0
 17 37  1  1  0  0  0
 18 38  1  6  0  0  0
 19 39  1  6  0  0  0
 20 40  1  6  0  0  0
 21 41  1  6  0  0  0
 22 42  1  1  0  0  0
 23 43  1  1  0  0  0
 24 44  1  1  0  0  0
 25 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0317588

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](C)(C(C)C)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@]([H])(O)[C@]([H])(O)C[C@]4(C)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
IXVMHGVQKLDRKH-KNBKMWSGSA-N

> <FORMULA>
C28H48O6

> <MOLECULAR_WEIGHT>
480.6771

> <EXACT_MASS>
480.345089268

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
55.84678451627722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-8-one

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
3.1300668850000006

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.049639857649005

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.45360092847758

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1531432845161893

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
130.40659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brassinolide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    8   18                                                       
CONECT    8    7   19                                                       
CONECT    9   10   20                                                       
CONECT   10    9   27                                                       
CONECT   11   21   22                                                       
CONECT   12   23   28                                                       
CONECT   13   17   34                                                       
CONECT   14    1    2   15                                                  
CONECT   15    3   14   24   35                                             
CONECT   16    4   18   25   36                                             
CONECT   17   13   19   20   37                                             
CONECT   18    7   16   27   38                                             
CONECT   19    8   17   27   39                                             
CONECT   20    9   17   28   40                                             
CONECT   21   11   26   28   41                                             
CONECT   22   11   23   29   42                                             
CONECT   23   12   22   30   43                                             
CONECT   24   15   25   31   44                                             
CONECT   25   16   24   32   45                                             
CONECT   26   21   33   34                                                  
CONECT   27    5   10   18   19                                             
CONECT   28    6   12   20   21                                             
CONECT   29   22                                                            
CONECT   30   23                                                            
CONECT   31   24                                                            
CONECT   32   25                                                            
CONECT   33   26                                                            
CONECT   34   13   26                                                       
CONECT   35   15                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Value	Source
(22R,23R)-2alpha,3alpha,22,23-Tetrahydroxy-6,7-seco-5alpha-campestano-6,7-lactone	ChEBI
(22R,23R)-2a,3a,22,23-Tetrahydroxy-6,7-seco-5a-campestano-6,7-lactone	Generator
(22R,23R)-2Α,3α,22,23-tetrahydroxy-6,7-seco-5α-campestano-6,7-lactone	Generator
24-Epibrassinolide	MeSH
Brassinolide, (2alpha,3alpha,5alpha.22R,23R)-isomer	MeSH
Brassinolide, (2alpha,3alpha,5alpha,22S,23S)-isomer	MeSH
2alpha,3alpha,22alpha,23alpha-Tetrahydroxy-24alpha-methyl-b-homo-7-oxa-5alpha-cholestan-6-one	MeSH

Chemical Formula

C₂₈H₄₈O₆

Average Mass

480.6771 Da

Monoisotopic Mass

480.34509 Da

IUPAC Name

(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-8-one

Traditional Name

brassinolide

CAS Registry Number

Not Available

SMILES

[H][C@](C)(C(C)C)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@]([H])(O)[C@]([H])(O)C[C@]4(C)[C@@]3([H])CC[C@]12C

InChI Identifier

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

InChI Key

IXVMHGVQKLDRKH-KNBKMWSGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alnus glutinosa	LOTUS Database	35616633
Arabidopsis thaliana	LOTUS Database	35616633
Brassica napus	LOTUS Database	35616633
Brassica rapa	LOTUS Database	35616633
Camellia sinensis	LOTUS Database	35616633
Castanea crenata	LOTUS Database	35616633
Catharanthus roseus	LOTUS Database	35616633
Citrus sinensis	LOTUS Database	35616633
Daucus carota	LOTUS Database	35616633
Distylium racemosum	LOTUS Database	35616633
Fagopyrum esculentum	LOTUS Database	35616633
Helianthus annuus	LOTUS Database	35616633
Lablab purpureus	LOTUS Database	35616633
Lilium maculatum	LOTUS Database	35616633
Marchantia polymorpha	LOTUS Database	35616633
Phaseolus vulgaris	LOTUS Database	35616633
Pinus sylvestris	LOTUS Database	35616633
Raphanus sativus	LOTUS Database	35616633
Rheum rhabarbarum	LOTUS Database	35616633
Senna tora	LOTUS Database	35616633
Vicia faba	LOTUS Database	35616633
Vigna radiata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as brassinolides and derivatives. These are cholestane based steroid lactones containing benzo[c]indeno[5,4-e]oxepin-3-one.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Brassinolides and derivatives

Alternative Parents

Substituents

Brassinolide-skeleton
Caprolactone
Oxepane
Cyclic alcohol
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

3alpha-hydroxy steroid (CHEBI:28277 )
23-hydroxy steroid (CHEBI:28277 )
22-hydroxy steroid (CHEBI:28277 )
brassinosteroid (CHEBI:28277 )
2alpha-hydroxy steroid (CHEBI:28277 )
ergostane (C08814 )
Brassinolides and derivatives (C08814 )
Campestane and derivatives (C08814 )
Brassinolides and derivatives (LMST01140001 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.5	ALOGPS
logP	3.13	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	130.41 m³·mol⁻¹	ChemAxon
Polarizability	55.85 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00000176

Chemspider ID

Not Available

KEGG Compound ID

C08814

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Brassinolide

METLIN ID

Not Available

PubChem Compound

115196

PDB ID

Not Available

ChEBI ID

28277

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for brassinolide (NP0317588)

MOL for NP0317588 (brassinolide)

3D MOL for NP0317588 (brassinolide)

3D SDF for NP0317588 (brassinolide)

3D-SDF for NP0317588 (brassinolide)

PDB for NP0317588 (brassinolide)

3D PDB for NP0317588 (brassinolide)

SMILES for NP0317588 (brassinolide)

INCHI for NP0317588 (brassinolide)

Structure for NP0317588 (brassinolide)

3D Structure for NP0317588 (brassinolide)