NP-MRD: Showing NP-Card for (1s,3br,4r,5ar,9ar,9br,11as)-1-(3-hydroxy-5-methoxyoxolan-3-yl)-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl benzoate (NP0258799)

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Record Information

Version

2.0

Created at

2022-09-08 00:26:10 UTC

Updated at

2022-09-08 00:26:10 UTC

NP-MRD ID

NP0258799

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3br,4r,5ar,9ar,9br,11as)-1-(3-hydroxy-5-methoxyoxolan-3-yl)-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl benzoate

Description

Limocinin belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. (1s,3br,4r,5ar,9ar,9br,11as)-1-(3-hydroxy-5-methoxyoxolan-3-yl)-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl benzoate is found in Azadirachta indica. Based on a literature review very few articles have been published on Limocinin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082202262D          

 40 45  0  0  1  0            999 V2000
   -2.1312   -0.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -0.7432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0586   -1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192   -1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.9038   -2.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 37 38  1  6  0  0  0
  5 39  1  0  0  0  0
 39 40  1  0  0  0  0
  3 40  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309082202262D          

 40 45  0  0  1  0            999 V2000
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    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5903   -4.9199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827   -5.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -6.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191   -7.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873   -7.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -7.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949   -6.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267   -6.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3100   -4.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763   -2.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -2.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 27 37  1  0  0  0  0
 10 37  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  1  6  0  0  0
  5 39  1  0  0  0  0
 39 40  1  0  0  0  0
  3 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0258799

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(O)(CO1)[C@H]1CC=C2[C@@]1(C)CC[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](OC(=O)C3=CC=CC=C3)[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C34H44O6/c1-30(2)25-18-27(40-29(36)21-10-8-7-9-11-21)33(5)22-12-13-24(34(37)19-28(38-6)39-20-34)31(22,3)16-14-23(33)32(25,4)17-15-26(30)35/h7-12,15,17,23-25,27-28,37H,13-14,16,18-20H2,1-6H3/t23-,24+,25+,27-,28?,31-,32-,33+,34?/m1/s1

> <INCHI_KEY>
BWKWJBPOVKXAOA-HZWVKPFWSA-N

> <FORMULA>
C34H44O6

> <MOLECULAR_WEIGHT>
548.72

> <EXACT_MASS>
548.313789137

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
61.55680427361509

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,7R,9R,10R,14S,15S)-14-(3-hydroxy-5-methoxyoxolan-3-yl)-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl benzoate

> <JCHEM_LOGP>
6.140384414666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.5880826849186

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4163726336166045

> <JCHEM_POLAR_SURFACE_AREA>
82.06000000000002

> <JCHEM_REFRACTIVITY>
154.18649999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,7R,9R,10R,14S,15S)-14-(3-hydroxy-5-methoxyoxolan-3-yl)-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.978  -1.756   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.483  -1.387   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.416  -2.498   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.109  -2.287   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.089  -2.860   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.594  -3.453   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.835  -9.184   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.358 -10.632   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.874 -10.903   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.366 -11.809   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.889 -13.258   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.896 -14.435   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.380 -14.164   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.857 -12.716   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.850 -11.538   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.312  -7.735   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.329  -4.740   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.687  -4.014   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   39                                             
CONECT    6    5                                                            
CONECT    7    5    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   37                                                  
CONECT   11   10    7   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   37                                                  
CONECT   16   15   17   18   25                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   16   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   27   10   15   38                                             
CONECT   38   37                                                            
CONECT   39    5   40                                                       
CONECT   40   39    3                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₄O₆

Average Mass

548.7200 Da

Monoisotopic Mass

548.31379 Da

IUPAC Name

(1R,2R,7R,9R,10R,14S,15S)-14-(3-hydroxy-5-methoxyoxolan-3-yl)-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl benzoate

Traditional Name

(1R,2R,7R,9R,10R,14S,15S)-14-(3-hydroxy-5-methoxyoxolan-3-yl)-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl benzoate

CAS Registry Number

Not Available

SMILES

COC1CC(O)(CO1)[C@H]1CC=C2[C@@]1(C)CC[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](OC(=O)C3=CC=CC=C3)[C@@]21C

InChI Identifier

InChI=1S/C34H44O6/c1-30(2)25-18-27(40-29(36)21-10-8-7-9-11-21)33(5)22-12-13-24(34(37)19-28(38-6)39-20-34)31(22,3)16-14-23(33)32(25,4)17-15-26(30)35/h7-12,15,17,23-25,27-28,37H,13-14,16,18-20H2,1-6H3/t23-,24+,25+,27-,28?,31-,32-,33+,34?/m1/s1

InChI Key

BWKWJBPOVKXAOA-HZWVKPFWSA-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
Azadirachta indica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
20-hydroxysteroid
3-oxo-5-alpha-steroid
Oxosteroid
Hydroxysteroid
3-oxosteroid
3-oxo-delta-1-steroid
Steroid
Delta-1-steroid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Cyclohexenone
Benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Tertiary alcohol
Cyclic ketone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	6.14	ChemAxon
pKa (Strongest Acidic)	13.59	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	154.19 m³·mol⁻¹	ChemAxon
Polarizability	61.56 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

C00053434

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14845550

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3br,4r,5ar,9ar,9br,11as)-1-(3-hydroxy-5-methoxyoxolan-3-yl)-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl benzoate (NP0258799)

MOL for NP0258799 ((1s,3br,4r,5ar,9ar,9br,11as)-1-(3-hydroxy-5-methoxyoxolan-3-yl)-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl benzoate)

3D MOL for NP0258799 ((1s,3br,4r,5ar,9ar,9br,11as)-1-(3-hydroxy-5-methoxyoxolan-3-yl)-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl benzoate)

3D SDF for NP0258799 ((1s,3br,4r,5ar,9ar,9br,11as)-1-(3-hydroxy-5-methoxyoxolan-3-yl)-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl benzoate)

3D-SDF for NP0258799 ((1s,3br,4r,5ar,9ar,9br,11as)-1-(3-hydroxy-5-methoxyoxolan-3-yl)-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl benzoate)

PDB for NP0258799 ((1s,3br,4r,5ar,9ar,9br,11as)-1-(3-hydroxy-5-methoxyoxolan-3-yl)-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl benzoate)

3D PDB for NP0258799 ((1s,3br,4r,5ar,9ar,9br,11as)-1-(3-hydroxy-5-methoxyoxolan-3-yl)-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl benzoate)

SMILES for NP0258799 ((1s,3br,4r,5ar,9ar,9br,11as)-1-(3-hydroxy-5-methoxyoxolan-3-yl)-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl benzoate)

INCHI for NP0258799 ((1s,3br,4r,5ar,9ar,9br,11as)-1-(3-hydroxy-5-methoxyoxolan-3-yl)-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl benzoate)

Structure for NP0258799 ((1s,3br,4r,5ar,9ar,9br,11as)-1-(3-hydroxy-5-methoxyoxolan-3-yl)-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl benzoate)

3D Structure for NP0258799 ((1s,3br,4r,5ar,9ar,9br,11as)-1-(3-hydroxy-5-methoxyoxolan-3-yl)-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl benzoate)