NP-MRD: Showing NP-Card for Hippochromin B (NP0025767)

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Record Information

Version

2.0

Created at

2021-06-19 17:48:10 UTC

Updated at

2021-06-29 23:50:55 UTC

NP-MRD ID

NP0025767

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hippochromin B

Provided By

JEOL Database JEOL Logo

Description

Hippochromin B belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. Hippochromin B is found in Hippospongia metachromia. Hippochromin B was first documented in 2001 (Shen, Y.-C., et al.). Based on a literature review very few articles have been published on Hippochromin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119483D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119483D          

 56 58  0  0  0  0            999 V2000
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    1.2348   -1.2738    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892   -2.9512    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -3.4654   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994   -2.8242   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -1.4329   -3.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2379   -2.6415   -3.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196   -2.9342   -2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929    0.1833   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878    0.5506   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091   -0.7382   -3.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173   -1.3174   -2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089    0.1382   -4.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089    1.2084   -4.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0652   -0.4757   -3.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    1.8436   -4.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556    3.9465   -3.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    6.1134   -0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    6.7794    2.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719    5.7191    2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    5.0466    3.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217    3.3935    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    0.4996    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  1  0  0  0
 12 26  1  0  0  0  0
 12 14  1  0  0  0  0
 16 25  2  0  0  0  0
 26 25  1  0  0  0  0
 25 23  1  0  0  0  0
 16 15  1  0  0  0  0
 23 22  2  0  0  0  0
 15 14  2  0  0  0  0
 22 19  1  0  0  0  0
  6  7  1  0  0  0  0
 19 17  2  0  0  0  0
 17 16  1  0  0  0  0
  5  3  1  0  0  0  0
  2  1  2  3  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8  7  1  0  0  0  0
 12 13  1  0  0  0  0
  6  5  1  0  0  0  0
 17 18  1  0  0  0  0
  8 10  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 15 50  1  0  0  0  0
 14 49  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  3 29  1  1  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 22 55  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 18 51  1  0  0  0  0
 24 56  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025767

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(OC([H])([H])[H])=C(O[H])C2=C1O[C@@](C([H])=C2[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C(=C([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O4/c1-14-7-6-9-21(3,15(14)2)11-12-22(4)10-8-16-19(24)18(25-5)13-17(23)20(16)26-22/h8,10,13-14,23-24H,2,6-7,9,11-12H2,1,3-5H3/t14-,21-,22-/m1/s1

> <INCHI_KEY>
FRNCPGLIWZENHP-KHIBUBOWSA-N

> <FORMULA>
C22H30O4

> <MOLECULAR_WEIGHT>
358.478

> <EXACT_MASS>
358.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.134137773825074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{2-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]ethyl}-6-methoxy-2-methyl-2H-chromene-5,8-diol

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
5.2041657243333335

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.856683660195745

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.05056195809133

> <JCHEM_PKA_STRONGEST_BASIC>
-4.62677713042582

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
104.50159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{2-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]ethyl}-6-methoxy-2-methylchromene-5,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
   -3.0529   -0.8126   -1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -0.9924   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781   -0.7351    0.8666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0580    0.6769    1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043   -1.8111    1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -2.1294    0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846   -2.5444   -0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6127   -1.4706   -1.4881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0742   -2.1537   -2.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -0.2307   -1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -0.4678   -2.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    0.7522   -3.0014 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4928    0.3836   -3.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    1.9457   -3.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953    3.1025   -2.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893    3.2146   -1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588    4.3678   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    5.4447   -1.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342    4.4622    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150    5.6547    1.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    5.7859    2.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555    3.3823    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877    2.2379    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    1.1856    0.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146    2.1420   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175    0.9582   -1.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679   -0.4810   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083   -0.9677   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521   -0.7953    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    0.7909    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    1.4323    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915    0.9096    2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950   -2.7315    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272   -1.5097    2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348   -1.2738    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892   -2.9512    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -3.4654   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994   -2.8242   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -1.4329   -3.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2379   -2.6415   -3.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196   -2.9342   -2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929    0.1833   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878    0.5506   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091   -0.7382   -3.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173   -1.3174   -2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089    0.1382   -4.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089    1.2084   -4.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0652   -0.4757   -3.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    1.8436   -4.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556    3.9465   -3.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    6.1134   -0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    6.7794    2.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719    5.7191    2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    5.0466    3.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217    3.3935    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    0.4996    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  1
 12 26  1  0
 12 14  1  0
 16 25  2  0
 26 25  1  0
 25 23  1  0
 16 15  1  0
 23 22  2  0
 15 14  2  0
 22 19  1  0
  6  7  1  0
 19 17  2  0
 17 16  1  0
  5  3  1  0
  2  1  2  3
  3  2  1  0
  3  4  1  0
  2  8  1  0
  8  9  1  6
  8  7  1  0
 12 13  1  0
  6  5  1  0
 17 18  1  0
  8 10  1  0
 19 20  1  0
 23 24  1  0
 10 11  1  0
 20 21  1  0
 15 50  1  0
 14 49  1  0
  6 35  1  0
  6 36  1  0
  5 33  1  0
  5 34  1  0
  3 29  1  1
  7 37  1  0
  7 38  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 22 55  1  0
  1 27  1  0
  1 28  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 13 46  1  0
 13 47  1  0
 13 48  1  0
 18 51  1  0
 24 56  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.053  -0.813  -1.112  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.809  -0.992  -0.625  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.578  -0.735   0.867  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.058   0.677   1.160  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.704  -1.811   1.523  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.552  -2.129   0.723  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.185  -2.544  -0.698  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.613  -1.471  -1.488  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.074  -2.154  -2.802  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.265  -0.231  -1.845  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.420  -0.468  -2.841  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.366   0.752  -3.001  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.493   0.384  -3.979  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.626   1.946  -3.562  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.495   3.103  -2.907  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.089   3.215  -1.583  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.959   4.368  -0.797  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.250   5.445  -1.276  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.534   4.462   0.484  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.315   5.655   1.128  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.880   5.786   2.429  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.256   3.382   0.985  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.388   2.238   0.205  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.098   1.186   0.718  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.815   2.142  -1.068  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.018   0.958  -1.727  0.00  0.00           O+0
HETATM   27  H   UNK     0      -3.868  -0.481  -0.474  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.308  -0.968  -2.154  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.552  -0.795   1.375  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.007   0.791   0.948  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.607   1.432   0.588  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.192   0.910   2.223  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.295  -2.732   1.626  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.427  -1.510   2.541  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.235  -1.274   0.715  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.089  -2.951   1.211  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.413  -3.465  -0.638  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.099  -2.824  -1.232  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.511  -1.433  -3.503  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.238  -2.642  -3.316  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.820  -2.934  -2.607  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.693   0.183  -0.932  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.388   0.551  -2.257  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.009  -0.738  -3.821  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.017  -1.317  -2.492  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.109   0.138  -4.976  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.209   1.208  -4.080  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.065  -0.476  -3.610  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.175   1.844  -4.545  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.956   3.946  -3.322  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.293   6.113  -0.565  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.619   6.779   2.806  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.972   5.719   2.393  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.458   5.047   3.118  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.722   3.393   1.963  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.074   0.500   0.022  0.00  0.00           H+0
CONECT    1    2   27   28                                                  
CONECT    2    1    3    8                                                  
CONECT    3    5    2    4   29                                             
CONECT    4    3   30   31   32                                             
CONECT    5    3    6   33   34                                             
CONECT    6    7    5   35   36                                             
CONECT    7    6    8   37   38                                             
CONECT    8    2    9    7   10                                             
CONECT    9    8   39   40   41                                             
CONECT   10    8   11   42   43                                             
CONECT   11   12   10   44   45                                             
CONECT   12   11   26   14   13                                             
CONECT   13   12   46   47   48                                             
CONECT   14   12   15   49                                                  
CONECT   15   16   14   50                                                  
CONECT   16   25   15   17                                                  
CONECT   17   19   16   18                                                  
CONECT   18   17   51                                                       
CONECT   19   22   17   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   52   53   54                                             
CONECT   22   23   19   55                                                  
CONECT   23   25   22   24                                                  
CONECT   24   23   56                                                       
CONECT   25   16   26   23                                                  
CONECT   26   12   25                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    7                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   18                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   24                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

RDKit          3D

56 58  0  0  0  0  0  0  0  0999 V2000
   -3.0529   -0.8126   -1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -0.9924   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781   -0.7351    0.8666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0580    0.6769    1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043   -1.8111    1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -2.1294    0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846   -2.5444   -0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6127   -1.4706   -1.4881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0742   -2.1537   -2.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -0.2307   -1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -0.4678   -2.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    0.7522   -3.0014 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4928    0.3836   -3.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    1.9457   -3.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953    3.1025   -2.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893    3.2146   -1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588    4.3678   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    5.4447   -1.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342    4.4622    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150    5.6547    1.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    5.7859    2.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555    3.3823    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877    2.2379    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    1.1856    0.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146    2.1420   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175    0.9582   -1.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679   -0.4810   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083   -0.9677   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521   -0.7953    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    0.7909    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    1.4323    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915    0.9096    2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950   -2.7315    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272   -1.5097    2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348   -1.2738    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892   -2.9512    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -3.4654   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994   -2.8242   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -1.4329   -3.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2379   -2.6415   -3.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196   -2.9342   -2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929    0.1833   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878    0.5506   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091   -0.7382   -3.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173   -1.3174   -2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089    0.1382   -4.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089    1.2084   -4.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0652   -0.4757   -3.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    1.8436   -4.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556    3.9465   -3.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    6.1134   -0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    6.7794    2.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719    5.7191    2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    5.0466    3.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217    3.3935    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    0.4996    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  1
 12 26  1  0
 12 14  1  0
 16 25  2  0
 26 25  1  0
 25 23  1  0
 16 15  1  0
 23 22  2  0
 15 14  2  0
 22 19  1  0
  6  7  1  0
 19 17  2  0
 17 16  1  0
  5  3  1  0
  2  1  2  3
  3  2  1  0
  3  4  1  0
  2  8  1  0
  8  9  1  6
  8  7  1  0
 12 13  1  0
  6  5  1  0
 17 18  1  0
  8 10  1  0
 19 20  1  0
 23 24  1  0
 10 11  1  0
 20 21  1  0
 15 50  1  0
 14 49  1  0
  6 35  1  0
  6 36  1  0
  5 33  1  0
  5 34  1  0
  3 29  1  1
  7 37  1  0
  7 38  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 22 55  1  0
  1 27  1  0
  1 28  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 13 46  1  0
 13 47  1  0
 13 48  1  0
 18 51  1  0
 24 56  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₄

Average Mass

358.4780 Da

Monoisotopic Mass

358.21441 Da

IUPAC Name

(2S)-2-{2-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]ethyl}-6-methoxy-2-methyl-2H-chromene-5,8-diol

Traditional Name

(2S)-2-{2-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]ethyl}-6-methoxy-2-methylchromene-5,8-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(OC([H])([H])[H])=C(O[H])C2=C1O[C@@](C([H])=C2[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C(=C([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H30O4/c1-14-7-6-9-21(3,15(14)2)11-12-22(4)10-8-16-19(24)18(25-5)13-17(23)20(16)26-22/h8,10,13-14,23-24H,2,6-7,9,11-12H2,1,3-5H3/t14-,21-,22-/m1/s1

InChI Key

FRNCPGLIWZENHP-KHIBUBOWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Dactylospongia metachromia	JEOL database	Shen, Y.-C., et al, J. Nat. Prod. 64, 801 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	5.41	ALOGPS
logP	5.2	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	10.05	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	104.5 m³·mol⁻¹	ChemAxon
Polarizability	40.13 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

Not Available

Chemspider ID

9297031

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11121902

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shen, Y.-C., et al. (2001). Shen, Y.-C., et al, J. Nat. Prod. 64, 801 (2001). J. Nat. Prod..

Showing NP-Card for Hippochromin B (NP0025767)

MOL for NP0025767 (Hippochromin B)

3D MOL for NP0025767 (Hippochromin B)

3D SDF for NP0025767 (Hippochromin B)

3D-SDF for NP0025767 (Hippochromin B)

PDB for NP0025767 (Hippochromin B)

3D PDB for NP0025767 (Hippochromin B)

SMILES for NP0025767 (Hippochromin B)

INCHI for NP0025767 (Hippochromin B)

Structure for NP0025767 (Hippochromin B)

3D Structure for NP0025767 (Hippochromin B)