NP-MRD: Showing NP-Card for (1s,14r,15r,22z,23r)-23-(3,5-dihydroxyphenyl)-15-(4-hydroxyphenyl)-22-[(4-hydroxyphenyl)methylidene]pentacyclo[12.9.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]tricosa-2,4,6,8,10,12,16,18,20-nonaene-5,9,11,17,19-pentol (NP0150280)

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Record Information

Version

2.0

Created at

2022-09-02 06:19:35 UTC

Updated at

2022-09-02 06:19:35 UTC

NP-MRD ID

NP0150280

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,14r,15r,22z,23r)-23-(3,5-dihydroxyphenyl)-15-(4-hydroxyphenyl)-22-[(4-hydroxyphenyl)methylidene]pentacyclo[12.9.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]tricosa-2,4,6,8,10,12,16,18,20-nonaene-5,9,11,17,19-pentol

Description

Stemonoporol belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. (1s,14r,15r,22z,23r)-23-(3,5-dihydroxyphenyl)-15-(4-hydroxyphenyl)-22-[(4-hydroxyphenyl)methylidene]pentacyclo[12.9.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]tricosa-2,4,6,8,10,12,16,18,20-nonaene-5,9,11,17,19-pentol is found in Shorea stipularis. Based on a literature review very few articles have been published on Stemonoporol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022208192D          

 51 58  0  0  1  0            999 V2000
    9.5183    3.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7375    2.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778    1.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    1.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1758    2.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950    1.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353    1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953    0.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5972    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3236    0.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0255    1.1561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3480   -0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 50  1  0  0  0  0
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  2 51  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309022208192D          

 51 58  0  0  1  0            999 V2000
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    7.7969    1.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1758    2.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950    1.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353    1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953    0.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5972    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3236    0.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0255    1.1561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3480   -0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6460   -0.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704   -1.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9197   -0.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902   -0.6775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4974   -1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2926   -1.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4999   -2.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120   -3.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1193   -3.8716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1168   -2.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9095   -2.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808   -0.5178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0364   -1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4162   -1.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718   -2.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3516   -3.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476   -2.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679   -1.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437   -1.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122   -1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324   -0.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083   -0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    0.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729    1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970    0.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768    0.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1010    0.2146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4368    0.9682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9036    1.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585    2.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    1.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8371    2.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489    3.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9275    3.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1821    2.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3356    3.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1164    3.3270    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 25 32  1  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  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 33 39  1  0  0  0  0
 40 39  1  6  0  0  0
 24 40  1  0  0  0  0
 40 41  1  0  0  0  0
  7 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 42 49  1  0  0  0  0
  5 50  1  0  0  0  0
 50 51  2  0  0  0  0
  2 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0150280

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(\C=C2\[C@H]([C@@H]3[C@H]([C@H](C4=CC=C(O)C=C4)C4=C(O)C=C(O)C=C24)C2=CC(O)=CC(O)=C2C2=CC(O)=CC=C32)C2=CC(O)=CC(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H32O9/c43-23-5-1-20(2-6-23)11-31-33-16-28(48)19-36(51)40(33)38(21-3-7-24(44)8-4-21)42-34-17-29(49)18-35(50)39(34)32-15-25(45)9-10-30(32)41(42)37(31)22-12-26(46)14-27(47)13-22/h1-19,37-38,41-51H/b31-11+/t37-,38-,41-,42+/m1/s1

> <INCHI_KEY>
XJHIULOWFYYKRJ-STAOJHRRSA-N

> <FORMULA>
C42H32O9

> <MOLECULAR_WEIGHT>
680.709

> <EXACT_MASS>
680.20463261

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
70.43072102010484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,14R,15R,22Z,23R)-23-(3,5-dihydroxyphenyl)-15-(4-hydroxyphenyl)-22-[(4-hydroxyphenyl)methylidene]pentacyclo[12.9.0.0^{2,7}.0^{8,13}.0^{16,21}]tricosa-2,4,6,8,10,12,16,18,20-nonaene-5,9,11,17,19-pentol

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
8.1764982

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.022346455742422

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.60014393192131

> <JCHEM_PKA_STRONGEST_BASIC>
-5.461195621737706

> <JCHEM_POLAR_SURFACE_AREA>
182.07

> <JCHEM_REFRACTIVITY>
193.71649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,14R,15R,22Z,23R)-23-(3,5-dihydroxyphenyl)-15-(4-hydroxyphenyl)-22-[(4-hydroxyphenyl)methylidene]pentacyclo[12.9.0.0^{2,7}.0^{8,13}.0^{16,21}]tricosa-2,4,6,8,10,12,16,18,20-nonaene-5,9,11,17,19-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0      17.767   5.694   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      16.310   5.197   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.012   3.686   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.554   3.189   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.395   4.202   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.937   3.705   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.639   2.194   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.871   1.270   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.181   2.079   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.537   1.349   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.848   2.158   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      15.583  -0.190   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.273  -0.999   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.318  -2.539   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.917  -0.269   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.742  -1.265   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.129  -2.755   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.613  -3.165   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.000  -4.656   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.902  -5.736   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.289  -7.227   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      11.418  -5.326   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.031  -3.836   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.231  -0.967   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.401  -2.264   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.110  -3.631   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.281  -4.929   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.990  -6.296   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.742  -4.859   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.033  -3.492   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.495  -3.422   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.863  -2.194   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.154  -0.827   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.615  -0.758   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.907   0.609   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.368   0.679   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.736   1.907   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.274   1.837   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.983   0.470   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.522   0.401   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.149   1.807   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.153   2.982   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.638   2.708   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.643   3.883   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.127   3.609   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.163   5.333   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.678   5.607   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.198   7.057   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.673   4.432   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.693   5.713   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.151   6.210   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   51                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   50                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   41                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    8   16                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   17                                                       
CONECT   24   16   25   40                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   25   33                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   33   40                                                  
CONECT   40   39   24   41                                                  
CONECT   41   40    7   42                                                  
CONECT   42   41   43   49                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   42                                                       
CONECT   50    5   51                                                       
CONECT   51   50    2                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₃₂O₉

Average Mass

680.7090 Da

Monoisotopic Mass

680.20463 Da

IUPAC Name

(1S,14R,15R,22Z,23R)-23-(3,5-dihydroxyphenyl)-15-(4-hydroxyphenyl)-22-[(4-hydroxyphenyl)methylidene]pentacyclo[12.9.0.0^{2,7}.0^{8,13}.0^{16,21}]tricosa-2,4,6,8,10,12,16,18,20-nonaene-5,9,11,17,19-pentol

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC=C(\C=C2\[C@H]([C@@H]3[C@H]([C@H](C4=CC=C(O)C=C4)C4=C(O)C=C(O)C=C24)C2=CC(O)=CC(O)=C2C2=CC(O)=CC=C32)C2=CC(O)=CC(O)=C2)C=C1

InChI Identifier

InChI=1S/C42H32O9/c43-23-5-1-20(2-6-23)11-31-33-16-28(48)19-36(51)40(33)38(21-3-7-24(44)8-4-21)42-34-17-29(49)18-35(50)39(34)32-15-25(45)9-10-30(32)41(42)37(31)22-12-26(46)14-27(47)13-22/h1-19,37-38,41-51H/b31-11+/t37-,38-,41-,42+/m1/s1

InChI Key

XJHIULOWFYYKRJ-STAOJHRRSA-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
Shorea stipularis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
1-naphthol
2-naphthol
Naphthalene
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	5.06	ALOGPS
logP	8.18	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	8.6	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	182.07 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	193.72 m³·mol⁻¹	ChemAxon
Polarizability	70.43 Å³	ChemAxon
Number of Rings	8	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

C00015882

Chemspider ID

8071885

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9896220

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,14r,15r,22z,23r)-23-(3,5-dihydroxyphenyl)-15-(4-hydroxyphenyl)-22-[(4-hydroxyphenyl)methylidene]pentacyclo[12.9.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]tricosa-2,4,6,8,10,12,16,18,20-nonaene-5,9,11,17,19-pentol (NP0150280)

MOL for NP0150280 ((1s,14r,15r,22z,23r)-23-(3,5-dihydroxyphenyl)-15-(4-hydroxyphenyl)-22-[(4-hydroxyphenyl)methylidene]pentacyclo[12.9.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]tricosa-2,4,6,8,10,12,16,18,20-nonaene-5,9,11,17,19-pentol)

3D MOL for NP0150280 ((1s,14r,15r,22z,23r)-23-(3,5-dihydroxyphenyl)-15-(4-hydroxyphenyl)-22-[(4-hydroxyphenyl)methylidene]pentacyclo[12.9.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]tricosa-2,4,6,8,10,12,16,18,20-nonaene-5,9,11,17,19-pentol)

3D SDF for NP0150280 ((1s,14r,15r,22z,23r)-23-(3,5-dihydroxyphenyl)-15-(4-hydroxyphenyl)-22-[(4-hydroxyphenyl)methylidene]pentacyclo[12.9.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]tricosa-2,4,6,8,10,12,16,18,20-nonaene-5,9,11,17,19-pentol)

3D-SDF for NP0150280 ((1s,14r,15r,22z,23r)-23-(3,5-dihydroxyphenyl)-15-(4-hydroxyphenyl)-22-[(4-hydroxyphenyl)methylidene]pentacyclo[12.9.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]tricosa-2,4,6,8,10,12,16,18,20-nonaene-5,9,11,17,19-pentol)

PDB for NP0150280 ((1s,14r,15r,22z,23r)-23-(3,5-dihydroxyphenyl)-15-(4-hydroxyphenyl)-22-[(4-hydroxyphenyl)methylidene]pentacyclo[12.9.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]tricosa-2,4,6,8,10,12,16,18,20-nonaene-5,9,11,17,19-pentol)

3D PDB for NP0150280 ((1s,14r,15r,22z,23r)-23-(3,5-dihydroxyphenyl)-15-(4-hydroxyphenyl)-22-[(4-hydroxyphenyl)methylidene]pentacyclo[12.9.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]tricosa-2,4,6,8,10,12,16,18,20-nonaene-5,9,11,17,19-pentol)

SMILES for NP0150280 ((1s,14r,15r,22z,23r)-23-(3,5-dihydroxyphenyl)-15-(4-hydroxyphenyl)-22-[(4-hydroxyphenyl)methylidene]pentacyclo[12.9.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]tricosa-2,4,6,8,10,12,16,18,20-nonaene-5,9,11,17,19-pentol)

INCHI for NP0150280 ((1s,14r,15r,22z,23r)-23-(3,5-dihydroxyphenyl)-15-(4-hydroxyphenyl)-22-[(4-hydroxyphenyl)methylidene]pentacyclo[12.9.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]tricosa-2,4,6,8,10,12,16,18,20-nonaene-5,9,11,17,19-pentol)

Structure for NP0150280 ((1s,14r,15r,22z,23r)-23-(3,5-dihydroxyphenyl)-15-(4-hydroxyphenyl)-22-[(4-hydroxyphenyl)methylidene]pentacyclo[12.9.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]tricosa-2,4,6,8,10,12,16,18,20-nonaene-5,9,11,17,19-pentol)

3D Structure for NP0150280 ((1s,14r,15r,22z,23r)-23-(3,5-dihydroxyphenyl)-15-(4-hydroxyphenyl)-22-[(4-hydroxyphenyl)methylidene]pentacyclo[12.9.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]tricosa-2,4,6,8,10,12,16,18,20-nonaene-5,9,11,17,19-pentol)