NP-MRD: Showing NP-Card for Neridienone B (NP0076905)

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Record Information

Version

2.0

Created at

2022-04-28 22:05:30 UTC

Updated at

2022-04-28 22:05:30 UTC

NP-MRD ID

NP0076905

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neridienone B

Description

NERIDIENONE B belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Neridienone B is found in Nerium odorum Sol. and Nerium oleander . Neridienone B was first documented in 2007 (PMID: 17253842). Based on a literature review very few articles have been published on NERIDIENONE B.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
    1.8650    0.9789   -1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    0.0418   -0.5317 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7599   -1.0697   -0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -1.7952   -1.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660   -1.3355   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918   -0.2807    0.3570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4588    1.0709    0.3072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1589    1.9247    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    1.8258    1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914    0.8461    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905    0.7856    1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3546   -0.2496    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5880   -0.1149    0.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022   -1.4759   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907   -1.4932    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6344   -0.1435    0.0163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8536    0.1572   -1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109    0.7677    0.6496 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9220    1.7734    0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    0.9766    0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990   -0.3746    0.2659 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7734   -1.2255   -0.3530 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8183   -1.4993    0.5675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4404   -0.8333   -1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2626    0.2945   -1.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966    1.7792   -1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    0.4277   -2.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8282    1.4871   -1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -1.6157   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -2.2947    0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386   -0.5713    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293    1.5635   -0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    2.6665    1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360    2.4714    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1020    1.4922    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1952   -2.4019    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7082   -1.5718   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668   -2.3274   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243   -1.6725    1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045    0.7506   -1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9708   -0.7870   -2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0121    0.6971   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184    0.0116    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303    2.6829    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    2.0513    2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313    1.4991    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    0.8201    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748   -0.8954    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180   -2.2460   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941   -1.1844    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094   -0.7578   -2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763   -1.6602   -1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564    0.0334   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 18  2  1  0
  6  7  1  0
  3  2  1  0
 16 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 21 48  1  1
 20 46  1  0
 20 47  1  0
 19 44  1  0
 19 45  1  0
 18 43  1  1
  7 32  1  6
  8 33  1  0
  9 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
  6 31  1  1
  5 29  1  0
  5 30  1  0
 22 49  1  6
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
M  END

  Mrv1652304292200052D          

 25 28  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  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
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  2  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  2  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
   -1.0592    4.1438    0.0000 O   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  2  0  0  0  0
 14 16  1  0  0  0  0
  8 16  1  6  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 19  1  6  0  0  0
 17 20  1  6  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 24  1  6  0  0  0
  6 25  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0076905

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12[C@H](CC[C@H]1[C@@H]1C=CC3=CC(=O)CC[C@]3(C)[C@H]1CC2=O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(24)11-22)21(15,2)19(25)10-17(14)20/h3-4,9,14-18,22,24H,5-8,10-11H2,1-2H3/t14-,15-,16+,17-,18+,20-,21-/m0/s1

> <INCHI_KEY>
NCBLKWGLSQARQJ-BJSXQCTJSA-N

> <FORMULA>
C21H28O4

> <MOLECULAR_WEIGHT>
344.451

> <EXACT_MASS>
344.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.648616432981754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14S,15S)-14-[(1S)-1,2-dihydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-diene-5,16-dione

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.8649886143333338

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.690987876371857

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.03381434251694

> <JCHEM_PKA_STRONGEST_BASIC>
-2.940339495883199

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
97.08689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,14S,15S)-14-[(1S)-1,2-dihydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-diene-5,16-dione

> <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  O   UNK     0       1.342   6.553   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+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  O   UNK     0      -1.977   7.735   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   25  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   25                                             
CONECT    7    6    1                                                       
CONECT    8    6    9   16                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    5                                                       
CONECT   12    9   13   19                                                  
CONECT   13   12   14   17   24                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    8                                                       
CONECT   17   13   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   12                                                       
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   13                                                            
CONECT   25    6                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₈O₄

Average Mass

344.4510 Da

Monoisotopic Mass

344.19876 Da

IUPAC Name

(1S,2R,10R,11S,14S,15S)-14-[(1S)-1,2-dihydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-diene-5,16-dione

Traditional Name

(1S,2R,10R,11S,14S,15S)-14-[(1S)-1,2-dihydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-diene-5,16-dione

CAS Registry Number

Not Available

SMILES

C[C@@]12[C@H](CC[C@H]1[C@@H]1C=CC3=CC(=O)CC[C@]3(C)[C@H]1CC2=O)[C@H](O)CO

InChI Identifier

InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(24)11-22)21(15,2)19(25)10-17(14)20/h3-4,9,14-18,22,24H,5-8,10-11H2,1-2H3/t14-,15-,16+,17-,18+,20-,21-/m0/s1

InChI Key

NCBLKWGLSQARQJ-BJSXQCTJSA-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
Nerium odorum Sol.	Plant	KNApSAcK
Nerium oleander	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

Progestogin-skeleton
21-hydroxysteroid
Pregnane-skeleton
3-oxosteroid
12-oxosteroid
Oxosteroid
Cyclohexenone
1,2-diol
Ketone
Cyclic ketone
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Alcohol
Primary alcohol
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	1.92	ALOGPS
logP	1.86	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	14.03	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	97.09 m³·mol⁻¹	ChemAxon
Polarizability	38.65 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

C00039846

Chemspider ID

23278367

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44418781

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 B (NP0076905)

MOL for NP0076905 (Neridienone B)

3D MOL for NP0076905 (Neridienone B)

3D SDF for NP0076905 (Neridienone B)

3D-SDF for NP0076905 (Neridienone B)

PDB for NP0076905 (Neridienone B)

3D PDB for NP0076905 (Neridienone B)

SMILES for NP0076905 (Neridienone B)

INCHI for NP0076905 (Neridienone B)

Structure for NP0076905 (Neridienone B)

3D Structure for NP0076905 (Neridienone B)