NP-MRD: Showing NP-Card for Neridienone A (NP0076904)

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Record Information

Version

2.0

Created at

2022-04-28 22:05:28 UTC

Updated at

2022-04-28 22:05:28 UTC

NP-MRD ID

NP0076904

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neridienone A

Description

Neridienone A belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton. Neridienone A is found in Adenium obesum, Anodendron affine, Apocynum cannabinum, Apocynum venetum, Nerium odorum Sol., Nerium oleander and Periploca sepium . Neridienone A was first documented in 2007 (PMID: 17253842). Based on a literature review very few articles have been published on Neridienone A.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
    5.7666   -0.6731    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640   -1.0696    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999   -2.2857   -0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808   -0.1214    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910    1.1870    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914    1.9373    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    0.8223    0.6339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1536    1.0352    0.3130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7795    1.9571    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    1.8807    1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418    0.9204    0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2264    0.8423    1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1149   -0.1040    0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3200   -0.1632    0.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5645   -0.9821   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -1.2481   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069    0.0104   -0.1483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2964    0.7752   -1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287   -0.2574    0.3524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2605   -1.3806   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929   -1.5433    0.1411 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7400   -2.6803   -0.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851   -0.2819   -0.2305 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7513    0.0352   -1.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4630   -1.2644   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    0.3951    0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9999   -0.8939    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123    1.6749    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050    2.1062   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    2.8228    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044    0.5880    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    1.5654   -0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069    2.6941    1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695    2.5548    2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716    1.5112    1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7961   -0.5990   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0763   -1.9924   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448   -1.9033    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600   -1.8168   -1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    1.8805   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    0.7228   -1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771    0.3941   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -0.5496    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321   -1.1942   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -2.3157   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357   -1.6130    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486   -3.4693    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    0.4715   -2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048   -0.9709   -2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6321    0.5888   -2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  6
 23  4  1  0
 23  7  1  0
 19  8  1  0
 17 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  1
  8 32  1  6
  9 33  1  0
 10 34  1  0
 12 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  1
 20 44  1  0
 20 45  1  0
 21 46  1  1
 22 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
M  END


  Mrv1652304292200052D          

 24 27  0  0  1  0            999 V2000
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  6  0  0  0
 14 16  1  6  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 12 19  1  6  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 13 23  1  6  0  0  0
  6 24  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0076904

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1=CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-6,10,15,17-19,24H,7-9,11H2,1-3H3/t15-,17-,18-,19+,20-,21+/m0/s1

> <INCHI_KEY>
UYGZZVKOVWATFR-GGLFOPPFSA-N

> <FORMULA>
C21H26O3

> <MOLECULAR_WEIGHT>
326.436

> <EXACT_MASS>
326.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.11718798462522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,15S,16R)-14-acetyl-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8,13-trien-5-one

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.406259377666667

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.03254722057266

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.611435942192031

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9687503020784938

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
96.2133

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,15S,16R)-14-acetyl-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8,13-trien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.342   6.553   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.138   4.882   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8   24                                             
CONECT    7    6    1                                                       
CONECT    8    6    9   15                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    5                                                       
CONECT   12    9   13   19                                                  
CONECT   13   12   14   17   23                                             
CONECT   14   13   15   16                                                  
CONECT   15   14    8                                                       
CONECT   16   14                                                            
CONECT   17   13   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   12                                                       
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   13                                                            
CONECT   24    6                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₃

Average Mass

326.4360 Da

Monoisotopic Mass

326.18819 Da

IUPAC Name

(1S,2R,10R,11S,15S,16R)-14-acetyl-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8,13-trien-5-one

Traditional Name

(1S,2R,10R,11S,15S,16R)-14-acetyl-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8,13-trien-5-one

CAS Registry Number

Not Available

SMILES

CC(=O)C1=CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

InChI Identifier

InChI=1S/C21H26O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-6,10,15,17-19,24H,7-9,11H2,1-3H3/t15-,17-,18-,19+,20-,21+/m0/s1

InChI Key

UYGZZVKOVWATFR-GGLFOPPFSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Adenium obesum	LOTUS Database	35616633
Anodendron affine	Plant	KNApSAcK
Apocynum cannabinum	LOTUS Database	35616633
Apocynum venetum	LOTUS Database	35616633
Nerium odorum Sol.	Plant	KNApSAcK
Nerium oleander	Plant	KNApSAcK
Periploca sepium	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

20-oxosteroids

Alternative Parents

Substituents

20-oxosteroid
Androgen-skeleton
Androstane-skeleton
3-oxosteroid
12-hydroxysteroid
Hydroxysteroid
Cyclohexenone
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

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	3.1	ALOGPS
logP	2.41	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.61	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	96.21 m³·mol⁻¹	ChemAxon
Polarizability	37.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00039845

Chemspider ID

90922

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100630

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bai L, Wang L, Zhao M, Toki A, Hasegawa T, Ogura H, Kataoka T, Hirose K, Sakai J, Bai J, Ando M: Bioactive pregnanes from Nerium oleander. J Nat Prod. 2007 Jan;70(1):14-8. doi: 10.1021/np068030o. [PubMed:17253842 ]

Showing NP-Card for Neridienone A (NP0076904)

MOL for NP0076904 (Neridienone A)

3D MOL for NP0076904 (Neridienone A)

3D SDF for NP0076904 (Neridienone A)

3D-SDF for NP0076904 (Neridienone A)

PDB for NP0076904 (Neridienone A)

3D PDB for NP0076904 (Neridienone A)

SMILES for NP0076904 (Neridienone A)

INCHI for NP0076904 (Neridienone A)

Structure for NP0076904 (Neridienone A)

3D Structure for NP0076904 (Neridienone A)