NP-MRD: Showing NP-Card for Radarin C (NP0066254)

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Record Information

Version

2.0

Created at

2022-04-28 10:28:04 UTC

Updated at

2022-04-28 10:28:04 UTC

NP-MRD ID

NP0066254

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Radarin C

Description

(1R,4aR,4bR,7R,8S,8aS,10aR)-8-[(1H-indol-3-yl)methyl]-1,4b,7,8,10a-pentamethyl-tetradecahydrophenanthren-2-one belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. Radarin C is found in Aspergillus sulfureus NRRL 4077. Based on a literature review very few articles have been published on (1R,4aR,4bR,7R,8S,8aS,10aR)-8-[(1H-indol-3-yl)methyl]-1,4b,7,8,10a-pentamethyl-tetradecahydrophenanthren-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282212282D          

 30 34  0  0  1  0            999 V2000
   -3.6542    7.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790    7.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7357    8.4181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470    7.0753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3903    6.2629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1655    5.9807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7975    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088    5.1682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6768    4.6379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9015    4.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583    5.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201    3.8255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5953    3.5433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2273    4.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840    4.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7386    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131    3.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581    2.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735    2.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735    1.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581    1.5344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431    2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554    1.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554    2.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    3.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110    3.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408    5.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150    6.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4718    7.3575    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  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  1  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  0  0  0  0
 13 16  1  6  0  0  0
 12 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  2  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 19 26  2  0  0  0  0
 12 27  1  6  0  0  0
  8 28  1  6  0  0  0
  5 29  1  1  0  0  0
  4 30  1  6  0  0  0
M  END

     RDKit          3D

 69 73  0  0  0  0  0  0  0  0999 V2000
    1.5097    1.1670   -2.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916    1.1554   -1.7767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1733    2.4599   -1.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6958   -1.1551   -0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4089   -2.0012   -1.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0567    0.5996   -1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871    0.4925   -0.1108 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1364    0.6918   -0.4606 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9707    1.9147   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0355   -0.3901   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683   -1.1685    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846   -2.4631    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328   -2.9293    1.2731 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946   -2.0170    1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   -1.9873    2.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413   -0.9008    2.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1748    0.2003    1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9586    0.1612    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0949   -0.9124    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    0.1426   -3.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    1.7229   -3.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    1.7128   -2.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6872    2.6006   -2.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252    3.3418   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6716    2.0050    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4847    0.8922    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737   -1.2939    1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084   -1.5469   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386   -0.8786    2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -2.3898    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608   -2.9247   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667   -1.6183   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894   -2.0071   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9378   -2.4340    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1964    0.3276    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2670   -1.1125    2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8206   -0.0241    2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557    0.0833   -2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1079    0.9576   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075   -0.1392   -2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777    1.5850   -1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604    0.9018    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076    2.8303    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342    1.6528    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6420    0.9989   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 19  1  0
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 22 23  2  0
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 29 30  2  0
 19  2  1  0
 30 22  1  0
 18  5  1  0
 30 25  1  0
 18 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  6
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  1
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  9 45  1  0
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 11 47  1  0
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 27 67  1  0
 28 68  1  0
 29 69  1  0
M  END


  Mrv1652304282212282D          

 30 34  0  0  1  0            999 V2000
   -3.6542    7.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790    7.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7357    8.4181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470    7.0753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3903    6.2629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.9735    1.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581    1.5344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431    2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554    1.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6150    6.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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  5 29  1  1  0  0  0
  4 30  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0066254

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@]2(C)[C@@H](CC[C@@]3(C)[C@@H](C)C(=O)CC[C@H]23)[C@@]1(C)CC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C28H39NO/c1-18-12-14-27(4)24-11-10-23(30)19(2)26(24,3)15-13-25(27)28(18,5)16-20-17-29-22-9-7-6-8-21(20)22/h6-9,17-19,24-25,29H,10-16H2,1-5H3/t18-,19+,24+,25-,26+,27+,28+/m1/s1

> <INCHI_KEY>
ZEETTZHRLKVSNU-PDFYWWLOSA-N

> <FORMULA>
C28H39NO

> <MOLECULAR_WEIGHT>
405.626

> <EXACT_MASS>
405.30316488

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
48.624326185930215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4aR,4bR,7R,8S,8aS,10aR)-8-[(1H-indol-3-yl)methyl]-1,4b,7,8,10a-pentamethyl-tetradecahydrophenanthren-2-one

> <ALOGPS_LOGP>
6.57

> <JCHEM_LOGP>
7.181393966333331

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.248751359937753

> <JCHEM_PKA_STRONGEST_BASIC>
-7.416465990819203

> <JCHEM_POLAR_SURFACE_AREA>
32.86

> <JCHEM_REFRACTIVITY>
124.1209

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4aR,4bR,7R,8S,8aS,10aR)-8-(1H-indol-3-ylmethyl)-1,4b,7,8,10a-pentamethyl-decahydrophenanthren-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -6.821  13.670   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.374  14.197   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.107  15.714   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.194  13.207   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.462  11.691   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.909  11.164   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.089  12.154   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.176   9.647   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.997   8.657   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.550   9.184   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.282  10.701   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.264   7.141   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.711   6.614   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.891   7.604   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.624   9.121   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.979   5.098   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.758   6.821   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.282   5.356   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.817   4.880   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.817   3.340   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -3.282   2.864   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -4.187   4.110   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.484   2.570   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.850   3.340   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.850   4.880   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.484   5.650   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.687   5.713   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.356  10.637   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.015  12.217   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.747  13.734   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   30                                                  
CONECT    5    4    6   11   29                                             
CONECT    6    5    7    8                                                  
CONECT    7    6    1                                                       
CONECT    8    6    9   15   28                                             
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    5                                                       
CONECT   12    9   13   17   27                                             
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14    8                                                       
CONECT   16   13                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   18                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   19                                                       
CONECT   27   12                                                            
CONECT   28    8                                                            
CONECT   29    5                                                            
CONECT   30    4                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₉NO

Average Mass

405.6260 Da

Monoisotopic Mass

405.30316 Da

IUPAC Name

(1R,4aR,4bR,7R,8S,8aS,10aR)-8-[(1H-indol-3-yl)methyl]-1,4b,7,8,10a-pentamethyl-tetradecahydrophenanthren-2-one

Traditional Name

(1R,4aR,4bR,7R,8S,8aS,10aR)-8-(1H-indol-3-ylmethyl)-1,4b,7,8,10a-pentamethyl-decahydrophenanthren-2-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@]2(C)[C@@H](CC[C@@]3(C)[C@@H](C)C(=O)CC[C@H]23)[C@@]1(C)CC1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C28H39NO/c1-18-12-14-27(4)24-11-10-23(30)19(2)26(24,3)15-13-25(27)28(18,5)16-20-17-29-22-9-7-6-8-21(20)22/h6-9,17-19,24-25,29H,10-16H2,1-5H3/t18-,19+,24+,25-,26+,27+,28+/m1/s1

InChI Key

ZEETTZHRLKVSNU-PDFYWWLOSA-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
Aspergillus sulfureus NRRL 4077	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
Oxosteroid
3-oxosteroid
Steroid
Phenanthrene
Hydrophenanthrene
3-alkylindole
Indole or derivatives
Indole
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Cyclic ketone
Ketone
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	6.57	ALOGPS
logP	7.18	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	17.25	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.86 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	124.12 m³·mol⁻¹	ChemAxon
Polarizability	48.62 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

Not Available

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

163031642

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Radarin C (NP0066254)

MOL for NP0066254 (Radarin C)

3D MOL for NP0066254 (Radarin C)

3D SDF for NP0066254 (Radarin C)

3D-SDF for NP0066254 (Radarin C)

PDB for NP0066254 (Radarin C)

3D PDB for NP0066254 (Radarin C)

SMILES for NP0066254 (Radarin C)

INCHI for NP0066254 (Radarin C)

Structure for NP0066254 (Radarin C)

3D Structure for NP0066254 (Radarin C)