NP-MRD: Showing NP-Card for Hamigeran H (NP0012000)

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Record Information

Version

2.0

Created at

2021-01-05 21:30:53 UTC

Updated at

2021-07-15 17:10:33 UTC

NP-MRD ID

NP0012000

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hamigeran H

Provided By

NPAtlas

Description

Hamigeran H is found in Hamigera. Hamigeran H was first documented in 2013 (PMID: 23925673). Based on a literature review very few articles have been published on Hamigeran H.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117003D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242117003D          

 57 59  0  0  0  0            999 V2000
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   -3.7262   -3.0843   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793   -4.9480    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540   -4.3650    2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592   -3.8936    2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357   -2.4352    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987   -0.6868    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907   -1.5319    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   -0.8088   -2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013   -2.0365   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954   -0.8017   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172   -2.4835   -2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879   -3.2697   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178   -3.3679   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -2.6436   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    0.5110    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993    0.4757   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    1.7351   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.5156    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727    2.5640    2.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862    0.7948    2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043    1.7804    2.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  6  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26  5  1  0  0  0  0
 18 11  1  0  0  0  0
 26 19  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  5 31  1  1  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 42  1  1  0  0  0
 20 43  1  1  0  0  0
 21 44  1  6  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012000

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=C([H])C(=C1[H])C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C(=O)[C@@]2(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O5/c1-11(2)14-7-8-21(5)17(14)15-9-12(3)10-16(24)18(15)22(6,26)19(25)20(21)27-13(4)23/h9-11,14,17,20,24,26H,7-8H2,1-6H3/t14-,17-,20+,21-,22-/m1/s1

> <INCHI_KEY>
KGGPBWHTMLVPDY-FKMWYYCZSA-N

> <FORMULA>
C22H30O5

> <MOLECULAR_WEIGHT>
374.477

> <EXACT_MASS>
374.209324066

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.021071608790535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aR,4R,6R,10bR)-6,7-dihydroxy-3a,6,9-trimethyl-5-oxo-1-(propan-2-yl)-1H,2H,3H,3aH,4H,5H,6H,10bH-benzo[e]azulen-4-yl acetate

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
4.217816337000001

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.557585271933782

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.826968523848478

> <JCHEM_PKA_STRONGEST_BASIC>
-3.984744594750251

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
102.41519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aR,4R,6R,10bR)-6,7-dihydroxy-1-isopropyl-3a,6,9-trimethyl-5-oxo-1H,2H,3H,4H,10bH-benzo[e]azulen-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
   -0.6775    5.5178    1.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    4.0772    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992    3.4981    2.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    3.2737    0.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323    1.8872    0.5210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8547    1.6858   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422    2.5914   -1.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093    0.5233   -1.4482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0294    0.1807   -2.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754    0.8766   -1.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765   -0.6190   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074   -1.3813   -0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5345   -0.9850   -1.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244   -2.5090   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -2.8778    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546   -4.1180    1.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -2.1102    1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -0.9391    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696   -0.3283    0.8100 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0112   -0.7669    0.1442 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9692   -1.3638   -1.2036 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4386   -1.6726   -1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174   -2.7502   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162    0.4585    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421    1.6024    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522    1.1531    0.9669 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0667    1.6329    2.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317    5.7443    2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594    6.0399    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654    5.9806    2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    1.6113    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0465    0.6397   -3.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238    0.5278   -3.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981   -0.9279   -2.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295    1.3449   -2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3728   -1.5182   -1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262   -3.0843   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793   -4.9480    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540   -4.3650    2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592   -3.8936    2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357   -2.4352    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987   -0.6868    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907   -1.5319    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   -0.8088   -2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013   -2.0365   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954   -0.8017   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172   -2.4835   -2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879   -3.2697   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178   -3.3679   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -2.6436   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    0.5110    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993    0.4757   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    1.7351   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.5156    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727    2.5640    2.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862    0.7948    2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043    1.7804    2.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  6
  8 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26  5  1  0
 18 11  1  0
 26 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  1
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  1
 20 43  1  1
 21 44  1  6
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.678   5.518   1.680  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.950   4.077   1.524  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.899   3.498   2.153  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.198   3.274   0.694  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.432   1.887   0.521  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.855   1.686  -0.868  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.642   2.591  -1.655  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.509   0.523  -1.448  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.029   0.181  -2.840  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.875   0.877  -1.607  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.476  -0.619  -0.538  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.607  -1.381  -0.733  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.535  -0.985  -1.684  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.824  -2.509  -0.009  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.884  -2.878   0.930  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.155  -4.118   1.703  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.757  -2.110   1.118  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.495  -0.939   0.392  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.770  -0.328   0.810  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.011  -0.767   0.144  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.969  -1.364  -1.204  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.439  -1.673  -1.586  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.317  -2.750  -1.199  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.916   0.459   0.225  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.942   1.602   0.105  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.752   1.153   0.967  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.067   1.633   2.372  0.00  0.00           C+0
HETATM   28  H   UNK     0       0.232   5.744   2.251  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.559   6.040   0.691  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.565   5.981   2.161  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.312   1.611   1.173  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.047   0.640  -3.074  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.724   0.528  -3.632  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.998  -0.928  -2.911  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.030   1.345  -2.458  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.373  -1.518  -1.853  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.726  -3.084  -0.190  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.479  -4.948   1.073  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.254  -4.365   2.333  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.959  -3.894   2.463  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.036  -2.435   1.870  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.899  -0.687   1.892  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.591  -1.532   0.766  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.559  -0.809  -2.024  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.001  -2.037  -0.722  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.895  -0.802  -2.100  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.417  -2.483  -2.342  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.488  -3.270  -0.248  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.818  -3.368  -2.011  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.281  -2.644  -1.521  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.363   0.511   1.243  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.699   0.476  -0.528  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.670   1.735  -0.941  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.403   2.516   0.486  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.673   2.564   2.371  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.586   0.795   2.890  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.104   1.780   2.924  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   26   31                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   11                                             
CONECT    9    8   32   33   34                                             
CONECT   10    8   35                                                       
CONECT   11    8   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   36                                                       
CONECT   14   12   15   37                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   38   39   40                                             
CONECT   17   15   18   41                                                  
CONECT   18   17   19   11                                                  
CONECT   19   18   20   26   42                                             
CONECT   20   19   21   24   43                                             
CONECT   21   20   22   23   44                                             
CONECT   22   21   45   46   47                                             
CONECT   23   21   48   49   50                                             
CONECT   24   20   25   51   52                                             
CONECT   25   24   26   53   54                                             
CONECT   26   25   27    5   19                                             
CONECT   27   26   55   56   57                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    5                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   16                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   22                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
CONECT   53   25                                                            
CONECT   54   25                                                            
CONECT   55   27                                                            
CONECT   56   27                                                            
CONECT   57   27                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

RDKit          3D

57 59  0  0  0  0  0  0  0  0999 V2000
   -0.6775    5.5178    1.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    4.0772    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992    3.4981    2.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    3.2737    0.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323    1.8872    0.5210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8547    1.6858   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422    2.5914   -1.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093    0.5233   -1.4482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0294    0.1807   -2.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754    0.8766   -1.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765   -0.6190   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074   -1.3813   -0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5345   -0.9850   -1.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244   -2.5090   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -2.8778    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546   -4.1180    1.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -2.1102    1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -0.9391    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696   -0.3283    0.8100 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0112   -0.7669    0.1442 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9692   -1.3638   -1.2036 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4386   -1.6726   -1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174   -2.7502   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162    0.4585    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421    1.6024    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522    1.1531    0.9669 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0667    1.6329    2.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317    5.7443    2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594    6.0399    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654    5.9806    2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    1.6113    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0465    0.6397   -3.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238    0.5278   -3.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981   -0.9279   -2.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295    1.3449   -2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3728   -1.5182   -1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262   -3.0843   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793   -4.9480    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540   -4.3650    2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592   -3.8936    2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357   -2.4352    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987   -0.6868    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907   -1.5319    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   -0.8088   -2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013   -2.0365   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954   -0.8017   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172   -2.4835   -2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879   -3.2697   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178   -3.3679   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -2.6436   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    0.5110    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993    0.4757   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    1.7351   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.5156    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727    2.5640    2.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862    0.7948    2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043    1.7804    2.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  6
  8 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26  5  1  0
 18 11  1  0
 26 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  1
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  1
 20 43  1  1
 21 44  1  6
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R,3AR,4R,6R,10BR)-6,7-dihydroxy-3a,6,9-trimethyl-5-oxo-1-(propan-2-yl)-1H,2H,3H,3ah,4H,5H,6H,10BH-benzo[e]azulen-4-yl acetic acid	Generator

Chemical Formula

C₂₂H₃₀O₅

Average Mass

374.4770 Da

Monoisotopic Mass

374.20932 Da

IUPAC Name

(1R,3aR,4R,6R,10bR)-6,7-dihydroxy-3a,6,9-trimethyl-5-oxo-1-(propan-2-yl)-1H,2H,3H,3aH,4H,5H,6H,10bH-benzo[e]azulen-4-yl acetate

Traditional Name

(1R,3aR,4R,6R,10bR)-6,7-dihydroxy-1-isopropyl-3a,6,9-trimethyl-5-oxo-1H,2H,3H,4H,10bH-benzo[e]azulen-4-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1CC[C@]2(C)[C@H]1C1=CC(C)=CC(O)=C1[C@@](C)(O)C(=O)[C@@H]2OC(C)=O

InChI Identifier

InChI=1S/C22H30O5/c1-11(2)14-7-8-21(5)17(14)15-9-12(3)10-16(24)18(15)22(6,26)19(25)20(21)27-13(4)23/h9-11,14,17,20,24,26H,7-8H2,1-6H3/t14-,17-,20+,21-,22-/m1/s1

InChI Key

KGGPBWHTMLVPDY-FKMWYYCZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hamigera	NPAtlas	23925673

Chemical Taxonomy

Classification

Not classified

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	3.56	ALOGPS
logP	4.22	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.83	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	102.42 m³·mol⁻¹	ChemAxon
Polarizability	41.02 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA002086

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30771405

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72722505

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Singh AJ, Dattelbaum JD, Field JJ, Smart Z, Woolly EF, Barber JM, Heathcott R, Miller JH, Northcote PT: Structurally diverse hamigerans from the New Zealand marine sponge Hamigera tarangaensis: NMR-directed isolation, structure elucidation and antifungal activity. Org Biomol Chem. 2013 Dec 14;11(46):8041-51. doi: 10.1039/c3ob41305e. [PubMed:23925673 ]

Showing NP-Card for Hamigeran H (NP0012000)

MOL for NP0012000 (Hamigeran H)

3D MOL for NP0012000 (Hamigeran H)

3D SDF for NP0012000 (Hamigeran H)

3D-SDF for NP0012000 (Hamigeran H)

PDB for NP0012000 (Hamigeran H)

3D PDB for NP0012000 (Hamigeran H)

SMILES for NP0012000 (Hamigeran H)

INCHI for NP0012000 (Hamigeran H)

Structure for NP0012000 (Hamigeran H)

3D Structure for NP0012000 (Hamigeran H)