NP-MRD: Showing NP-Card for (1s,2r,4as,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-3',3',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0242834)

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Record Information

Version

2.0

Created at

2022-09-07 03:14:55 UTC

Updated at

2022-09-07 03:14:55 UTC

NP-MRD ID

NP0242834

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4as,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-3',3',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

CHEMBL2088297 belongs to the class of organic compounds known as 12-beta-hydroxysteroids. These are hydroxysteroids carrying a beta-hydroxyl group at the 12-position. (1s,2r,4as,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-3',3',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Leonurus japonicus. Based on a literature review very few articles have been published on CHEMBL2088297.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072205142D          

 45 50  0  0  1  0            999 V2000
   -2.2237    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0835    0.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217   -0.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 29 75  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 26 70  1  1
 25 68  1  0
 25 69  1  0
 24 66  1  0
 24 67  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 21 64  1  6
 22 65  1  0
 19 63  1  0
 18 61  1  0
 18 62  1  0
 17 60  1  1
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 42 97  1  0
 43 98  1  0
 45 99  1  0
M  END


  Mrv1652309072205142D          

 45 50  0  0  1  0            999 V2000
   -2.2237    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062    0.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9010    0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835    0.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217   -0.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444   -0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -1.7447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375   -2.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7549   -2.1740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0671   -1.4103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5618   -0.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845   -1.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898   -1.9510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7020   -1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072   -1.8396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5194   -1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368   -0.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8421   -1.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6595   -1.5051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9717   -0.7415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648   -2.1573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8526   -2.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0352   -3.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5299   -2.3803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7125   -2.4917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2177   -3.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4003   -3.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829   -3.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -2.7147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2602   -2.8262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3431   -3.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   -3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519   -3.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5551   -1.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3669   -1.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4784   -2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2797   -2.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7574   -3.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7354   -2.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -1.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -0.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306   -0.6633    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  2  0  0  0  0
  4  5  1  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
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  1  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  1  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  6  0  0  0
 34 35  1  0  0  0  0
 23 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 23 41  1  0  0  0  0
  5 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242834

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C/C(=O)O[C@H]2[C@H](O)C[C@@]3(C)[C@@H](CC[C@@]4(C)[C@@H]5CC[C@]6(CCC(C)(C)C6)[C@H](O)C5=CC[C@H]34)[C@]2(C)CO)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H54O7/c1-34(2)17-18-38(21-34)16-13-25-24(32(38)43)9-11-29-35(25,3)15-14-30-36(29,4)20-27(41)33(37(30,5)22-39)45-31(42)12-8-23-7-10-26(40)28(19-23)44-6/h7-10,12,19,25,27,29-30,32-33,39-41,43H,11,13-18,20-22H2,1-6H3/b12-8-/t25-,27-,29+,30-,32-,33+,35+,36-,37+,38-/m1/s1

> <INCHI_KEY>
MUHWBCWYHNOFPM-DXTUGGEESA-N

> <FORMULA>
C38H54O7

> <MOLECULAR_WEIGHT>
622.843

> <EXACT_MASS>
622.386954079

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
71.20826535826971

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4aS,4bR,6aR,7R,8R,9R,10aR,10bS)-1,9-dihydroxy-7-(hydroxymethyl)-3',3',4b,7,10a-pentamethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-tetradecahydro-1H-spiro[chrysene-2,1'-cyclopentane]-8-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
5.958150378

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.082907760630683

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.867717763009818

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5369319124800921

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
175.39310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4aS,4bR,6aR,7R,8R,9R,10aR,10bS)-1,9-dihydroxy-7-(hydroxymethyl)-3',3',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentane]-8-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.151   1.405   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.625   1.613   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.682   0.395   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.156   0.603   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.787  -0.614   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.313  -0.406   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.256  -1.623   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.673  -3.049   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.148  -3.257   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.617  -4.266   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.143  -4.058   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.725  -2.633   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.782  -1.415   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.251  -2.425   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.194  -3.642   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.777  -2.216   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.720  -3.434   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.303  -2.008   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.829  -1.800   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.772  -3.018   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.298  -2.810   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.881  -1.384   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      15.241  -4.027   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.658  -5.452   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.132  -5.661   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.189  -4.443   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.663  -4.651   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.606  -5.869   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.081  -6.077   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.555  -6.285   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.612  -5.067   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.086  -5.275   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.240  -6.808   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.902  -6.261   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.457  -5.728   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      15.969  -2.670   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.485  -2.944   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.693  -4.470   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.189  -4.103   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.214  -5.919   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.306  -5.139   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.204  -2.039   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.321  -2.248   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.265  -1.030   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.790  -1.238   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   42                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   32                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17   31                                             
CONECT   16   15                                                            
CONECT   17   15   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   36   41                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   20   27                                                  
CONECT   27   26   17   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   15   32                                                  
CONECT   32   31   11   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   23   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   23                                                       
CONECT   42    5   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43    3   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₄O₇

Average Mass

622.8430 Da

Monoisotopic Mass

622.38695 Da

IUPAC Name

(1S,2R,4aS,4bR,6aR,7R,8R,9R,10aR,10bS)-1,9-dihydroxy-7-(hydroxymethyl)-3',3',4b,7,10a-pentamethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-tetradecahydro-1H-spiro[chrysene-2,1'-cyclopentane]-8-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

(1S,2R,4aS,4bR,6aR,7R,8R,9R,10aR,10bS)-1,9-dihydroxy-7-(hydroxymethyl)-3',3',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentane]-8-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C/C(=O)O[C@H]2[C@H](O)C[C@@]3(C)[C@@H](CC[C@@]4(C)[C@@H]5CC[C@]6(CCC(C)(C)C6)[C@H](O)C5=CC[C@H]34)[C@]2(C)CO)=CC=C1O

InChI Identifier

InChI=1S/C38H54O7/c1-34(2)17-18-38(21-34)16-13-25-24(32(38)43)9-11-29-35(25,3)15-14-30-36(29,4)20-27(41)33(37(30,5)22-39)45-31(42)12-8-23-7-10-26(40)28(19-23)44-6/h7-10,12,19,25,27,29-30,32-33,39-41,43H,11,13-18,20-22H2,1-6H3/b12-8-/t25-,27-,29+,30-,32-,33+,35+,36-,37+,38-/m1/s1

InChI Key

MUHWBCWYHNOFPM-DXTUGGEESA-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
Leonurus japonicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 12-beta-hydroxysteroids. These are hydroxysteroids carrying a beta-hydroxyl group at the 12-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

12-beta-hydroxysteroids

Alternative Parents

Substituents

12-beta-hydroxysteroid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Phenol
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Alcohol
Primary alcohol
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	5.96	ChemAxon
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-0.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	175.39 m³·mol⁻¹	ChemAxon
Polarizability	71.21 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	Yes	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

28516195

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70682768

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,4as,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-3',3',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0242834)

MOL for NP0242834 ((1s,2r,4as,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-3',3',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0242834 ((1s,2r,4as,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-3',3',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0242834 ((1s,2r,4as,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-3',3',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0242834 ((1s,2r,4as,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-3',3',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0242834 ((1s,2r,4as,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-3',3',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0242834 ((1s,2r,4as,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-3',3',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0242834 ((1s,2r,4as,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-3',3',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0242834 ((1s,2r,4as,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-3',3',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0242834 ((1s,2r,4as,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-3',3',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0242834 ((1s,2r,4as,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-3',3',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)