NP-MRD: Showing NP-Card for (1r,3as,3bs,7s,9ar,9bs,11as)-1-[(2s,3r)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl decanoate (NP0174435)

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Record Information

Version

2.0

Created at

2022-09-03 11:41:27 UTC

Updated at

2022-09-03 11:41:27 UTC

NP-MRD ID

NP0174435

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3as,3bs,7s,9ar,9bs,11as)-1-[(2s,3r)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl decanoate

Description

(1S,2R,5S,10S,11S,14R,15S)-14-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl decanoate belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. (1r,3as,3bs,7s,9ar,9bs,11as)-1-[(2s,3r)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl decanoate is found in Narthecium ossifragum. Based on a literature review very few articles have been published on (1S,2R,5S,10S,11S,14R,15S)-14-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl decanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032213412D          

 40 43  0  0  1  0            999 V2000
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5403   -3.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9010   -4.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 C   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 39 38  1  6  0  0  0
 21 39  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 13 40  1  0  0  0  0
M  END

     RDKit          3D

104107  0  0  0  0  0  0  0  0999 V2000
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 17 65  1  0
 17 66  1  0
 17 67  1  0
 39102  1  6
 38100  1  0
 38101  1  0
 37 98  1  0
 37 99  1  0
 36 95  1  0
 36 96  1  0
 36 97  1  0
 25 77  1  6
 24 75  1  0
 24 76  1  0
 23 73  1  0
 23 74  1  0
 22 72  1  6
 21 71  1  1
 20 69  1  0
 20 70  1  0
 19 68  1  0
 40103  1  0
 40104  1  0
 26 78  1  1
 27 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  1
 29 83  1  0
 30 84  1  0
 30 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  0
 33 89  1  0
 33 90  1  0
 33 91  1  0
 34 92  1  0
 34 93  1  0
 34 94  1  0
M  END


  Mrv1652309032213412D          

 40 43  0  0  1  0            999 V2000
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7184   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4328   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6044   -2.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4248   -2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7604   -3.5730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5674   -3.7445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8223   -4.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1194   -3.1314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8645   -2.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9264   -3.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4784   -2.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2854   -2.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8374   -2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5403   -3.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9010   -4.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 C   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  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
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 25 35  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  6  0  0  0
 21 39  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 13 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0174435

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)[C@H](O)CCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H64O3/c1-7-8-9-10-11-12-13-14-35(39)40-29-21-23-36(5)28(25-29)16-17-30-32-19-18-31(37(32,6)24-22-33(30)36)27(4)34(38)20-15-26(2)3/h16,26-27,29-34,38H,7-15,17-25H2,1-6H3/t27-,29-,30-,31+,32-,33-,34+,36-,37+/m0/s1

> <INCHI_KEY>
FWNBEMXVGZIKJB-CSIMDHTESA-N

> <FORMULA>
C37H64O3

> <MOLECULAR_WEIGHT>
556.916

> <EXACT_MASS>
556.485545921

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
72.27424154738748

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15S)-14-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl decanoate

> <ALOGPS_LOGP>
8.34

> <JCHEM_LOGP>
10.057766145999999

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.477856532809838

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8401852797949455

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
168.1944

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15S)-14-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl decanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      22.673 -10.010   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      24.006 -12.320   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      25.340 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.674 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.007 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.007 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.341 -10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.674  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.674  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.007  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.341  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.675  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.995  -5.424   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.526  -5.263   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.153  -6.670   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      34.659  -6.990   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      35.135  -8.454   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.690  -5.845   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      35.214  -4.381   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      37.196  -6.165   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      38.226  -5.021   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      39.733  -5.341   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      40.763  -4.197   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      40.209  -6.806   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.008  -7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      33.415  -8.326   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.008  -9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.675 -10.010   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.341  -9.240   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.340 -10.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   40                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   39                                             
CONECT   17   16                                                            
CONECT   18   16   19   40                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   39                                                  
CONECT   22   21   23   35                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   35                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   25   22   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   21   16                                                  
CONECT   40   18   13                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,5S,10S,11S,14R,15S)-14-[(2S,3R)-3-Hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl decanoic acid	Generator

Chemical Formula

C₃₇H₆₄O₃

Average Mass

556.9160 Da

Monoisotopic Mass

556.48555 Da

IUPAC Name

(1S,2R,5S,10S,11S,14R,15S)-14-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl decanoate

Traditional Name

(1S,2R,5S,10S,11S,14R,15S)-14-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl decanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)[C@H](O)CCC(C)C

InChI Identifier

InChI=1S/C37H64O3/c1-7-8-9-10-11-12-13-14-35(39)40-29-21-23-36(5)28(25-29)16-17-30-32-19-18-31(37(32,6)24-22-33(30)36)27(4)34(38)20-15-26(2)3/h16,26-27,29-34,38H,7-15,17-25H2,1-6H3/t27-,29-,30-,31+,32-,33-,34+,36-,37+/m0/s1

InChI Key

FWNBEMXVGZIKJB-CSIMDHTESA-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
Narthecium ossifragum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Monohydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Cholesterol
Cholestane-skeleton
Monohydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
Steroid ester
Hydroxysteroid
Delta-5-steroid
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
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	8.34	ALOGPS
logP	10.06	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	19.48	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	168.19 m³·mol⁻¹	ChemAxon
Polarizability	72.27 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

162854756

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3as,3bs,7s,9ar,9bs,11as)-1-[(2s,3r)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl decanoate (NP0174435)

MOL for NP0174435 ((1r,3as,3bs,7s,9ar,9bs,11as)-1-[(2s,3r)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl decanoate)

3D MOL for NP0174435 ((1r,3as,3bs,7s,9ar,9bs,11as)-1-[(2s,3r)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl decanoate)

3D SDF for NP0174435 ((1r,3as,3bs,7s,9ar,9bs,11as)-1-[(2s,3r)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl decanoate)

3D-SDF for NP0174435 ((1r,3as,3bs,7s,9ar,9bs,11as)-1-[(2s,3r)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl decanoate)

PDB for NP0174435 ((1r,3as,3bs,7s,9ar,9bs,11as)-1-[(2s,3r)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl decanoate)

3D PDB for NP0174435 ((1r,3as,3bs,7s,9ar,9bs,11as)-1-[(2s,3r)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl decanoate)

SMILES for NP0174435 ((1r,3as,3bs,7s,9ar,9bs,11as)-1-[(2s,3r)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl decanoate)

INCHI for NP0174435 ((1r,3as,3bs,7s,9ar,9bs,11as)-1-[(2s,3r)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl decanoate)

Structure for NP0174435 ((1r,3as,3bs,7s,9ar,9bs,11as)-1-[(2s,3r)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl decanoate)

3D Structure for NP0174435 ((1r,3as,3bs,7s,9ar,9bs,11as)-1-[(2s,3r)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl decanoate)