NP-MRD: Showing NP-Card for 5-epi-nakijinol C (NP0043083)

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Record Information

Version

1.0

Created at

2021-06-21 00:35:04 UTC

Updated at

2021-06-30 00:18:33 UTC

NP-MRD ID

NP0043083

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-epi-nakijinol C

Provided By

JEOL Database JEOL Logo

Description

CHEMBL3109402 belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. 5-epi-nakijinol C is found in Dactylospongia and Dactylospongia metachromia. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on CHEMBL3109402 (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 26389436).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102353D          

 61 64  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212102353D          

 61 64  0  0  0  0            999 V2000
   -1.4872    5.5641    2.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8205   -2.5597    2.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392   -1.2425    3.1943 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3220   -0.0540    2.6846 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7272   -0.2031    1.2592 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2019    3.3213    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035    2.9777    2.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    5.7854    3.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3258    2.4871   -5.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130    4.1250   -5.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    3.8782   -4.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645    2.0062    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7612    2.0323   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -1.5589    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -0.1767    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7847   -0.1705   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    0.5084   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686   -0.0383   -3.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064   -0.7495   -2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440    0.9986   -2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178   -1.7750   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676   -2.3110   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -1.0544   -0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216   -2.7626   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157   -0.7522    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642   -2.5148    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196   -1.5712    3.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041   -4.9019    1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570   -4.4197    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570   -4.2418    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092   -3.4011    2.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.3268    4.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074   -1.0460    3.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900    0.1043    3.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    0.8478    2.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135    0.5326    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097    3.4686    2.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 60  1  1  0  0  0
 21 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  1  0  0  0
 13 12  1  0  0  0  0
 15 16  1  0  0  0  0
  3 27  2  0  0  0  0
 26 19  1  0  0  0  0
 27 11  1  0  0  0  0
 11 10  2  0  0  0  0
 26 13  1  0  0  0  0
  5  4  2  0  0  0  0
  4  3  1  0  0  0  0
  5 10  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 15  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 10  9  1  0  0  0  0
  9  7  1  0  0  0  0
  7  6  2  0  0  0  0
  6  5  1  0  0  0  0
 11 12  1  0  0  0  0
 23 21  2  0  0  0  0
 27 28  1  0  0  0  0
 21 19  1  0  0  0  0
  3  2  1  0  0  0  0
 26 25  1  0  0  0  0
  7  8  1  0  0  0  0
 19 20  1  1  0  0  0
  2  1  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
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 12 36  1  0  0  0  0
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 18 47  1  0  0  0  0
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 20 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 14 38  1  0  0  0  0
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  4 32  1  0  0  0  0
 28 61  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043083

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C2N=C(OC2=C1C([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C(=C([H])C([H])([H])C([H])([H])[C@@]12[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H33NO3/c1-14-8-7-9-20-23(14,4)11-10-15(2)24(20,5)13-17-21(26)19(27-6)12-18-22(17)28-16(3)25-18/h8,12,15,20,26H,7,9-11,13H2,1-6H3/t15-,20+,23-,24+/m0/s1

> <INCHI_KEY>
ATQVAIUSAHRLDF-KSVBPBMVSA-N

> <FORMULA>
C24H33NO3

> <MOLECULAR_WEIGHT>
383.532

> <EXACT_MASS>
383.246043927

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.18359219607676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]methyl}-5-methoxy-2-methyl-1,3-benzoxazol-6-ol

> <ALOGPS_LOGP>
6.41

> <JCHEM_LOGP>
5.3092540293333315

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.871686132627008

> <JCHEM_PKA_STRONGEST_BASIC>
2.4228060179688278

> <JCHEM_POLAR_SURFACE_AREA>
55.49000000000001

> <JCHEM_REFRACTIVITY>
111.79489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}-5-methoxy-2-methyl-1,3-benzoxazol-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
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    1.9056    2.9569   -2.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8852    2.7588    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    1.7788    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    0.2205    0.0778 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1033   -0.4697    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996   -0.1482   -1.3218 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.5602   -1.5816   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -1.7784   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -1.5996    1.1282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2669   -1.6086    2.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766   -2.7560    1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087   -4.1525    1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205   -2.5597    2.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392   -1.2425    3.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7272   -0.2031    1.2592 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2019    3.3213    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035    2.9777    2.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4272    3.8782   -4.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645    2.0062    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7612    2.0323   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -1.5589    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -0.1767    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7847   -0.1705   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    0.5084   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686   -0.0383   -3.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064   -0.7495   -2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440    0.9986   -2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178   -1.7750   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676   -2.3110   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -1.0544   -0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216   -2.7626   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157   -0.7522    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642   -2.5148    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196   -1.5712    3.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041   -4.9019    1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570   -4.4197    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570   -4.2418    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092   -3.4011    2.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.3268    4.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074   -1.0460    3.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900    0.1043    3.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    0.8478    2.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135    0.5326    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097    3.4686    2.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 60  1  1
 21 22  1  0
 13 15  1  0
 13 14  1  1
 13 12  1  0
 15 16  1  0
  3 27  2  0
 26 19  1  0
 27 11  1  0
 11 10  2  0
 26 13  1  0
  5  4  2  0
  4  3  1  0
  5 10  1  0
 19 18  1  0
 18 17  1  0
 17 15  1  0
 24 23  1  0
 24 25  1  0
 10  9  1  0
  9  7  1  0
  7  6  2  0
  6  5  1  0
 11 12  1  0
 23 21  2  0
 27 28  1  0
 21 19  1  0
  3  2  1  0
 26 25  1  0
  7  8  1  0
 19 20  1  1
  2  1  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 15 41  1  6
 12 36  1  0
 12 37  1  0
 18 47  1  0
 18 48  1  0
 17 45  1  0
 17 46  1  0
 24 56  1  0
 24 57  1  0
 23 55  1  0
 25 58  1  0
 25 59  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
  4 32  1  0
 28 61  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.487   5.564   2.123  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.400   4.647   2.188  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.132   4.237   0.988  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.297   4.656  -0.272  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.381   4.153  -1.389  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.191   4.408  -2.725  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.117   3.677  -3.313  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.412   3.534  -4.751  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.906   2.957  -2.460  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.423   3.254  -1.216  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.885   2.759   0.008  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.028   1.779   0.148  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.721   0.221   0.078  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.103  -0.470   0.213  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.100  -0.148  -1.322  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.039   0.031  -2.527  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.560  -1.582  -1.367  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.485  -1.778  -0.317  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.999  -1.600   1.128  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.267  -1.609   2.034  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.877  -2.756   1.627  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.609  -4.152   1.126  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.821  -2.560   2.565  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.139  -1.242   3.194  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.322  -0.054   2.685  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.727  -0.203   1.259  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.202   3.321   1.105  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.603   2.978   2.375  0.00  0.00           O+0
HETATM   29  H   UNK     0      -1.798   5.785   3.148  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.181   6.506   1.657  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.344   5.123   1.602  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.106   5.356  -0.428  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.326   2.487  -5.057  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.713   4.125  -5.350  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.427   3.878  -4.969  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.564   2.006   1.077  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.761   2.032  -0.629  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.032  -1.559   0.183  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.612  -0.177   1.134  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.785  -0.171  -0.591  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.237   0.508  -1.489  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.469  -0.038  -3.461  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.806  -0.750  -2.563  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.544   0.999  -2.530  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.118  -1.775  -2.352  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.368  -2.311  -1.244  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.320  -1.054  -0.509  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.022  -2.763  -0.456  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.916  -0.752   1.817  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.864  -2.515   1.877  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.020  -1.571   3.101  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.204  -4.902   1.659  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.557  -4.420   1.268  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.857  -4.242   0.065  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.409  -3.401   2.926  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.000  -1.327   4.279  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.207  -1.046   3.053  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.490   0.104   3.384  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.932   0.848   2.779  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.914   0.533   1.201  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.010   3.469   2.977  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    3    1                                                       
CONECT    3   27    4    2                                                  
CONECT    4    5    3   32                                                  
CONECT    5    4   10    6                                                  
CONECT    6    7    5                                                       
CONECT    7    9    6    8                                                  
CONECT    8    7   33   34   35                                             
CONECT    9   10    7                                                       
CONECT   10   11    5    9                                                  
CONECT   11   27   10   12                                                  
CONECT   12   13   11   36   37                                             
CONECT   13   15   14   12   26                                             
CONECT   14   13   38   39   40                                             
CONECT   15   13   16   17   41                                             
CONECT   16   15   42   43   44                                             
CONECT   17   18   15   45   46                                             
CONECT   18   19   17   47   48                                             
CONECT   19   26   18   21   20                                             
CONECT   20   19   49   50   51                                             
CONECT   21   22   23   19                                                  
CONECT   22   21   52   53   54                                             
CONECT   23   24   21   55                                                  
CONECT   24   23   25   56   57                                             
CONECT   25   24   26   58   59                                             
CONECT   26   60   19   13   25                                             
CONECT   27    3   11   28                                                  
CONECT   28   27   61                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    4                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
CONECT   52   22                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   28                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  128    0
END

RDKit          3D

61 64  0  0  0  0  0  0  0  0999 V2000
   -1.4872    5.5641    2.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996    4.6473    2.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324    4.2367    0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2968    4.6564   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    4.1530   -1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1912    4.4083   -2.7253 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    3.6774   -3.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121    3.5340   -4.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    2.9569   -2.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229    3.2539   -1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852    2.7588    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    1.7788    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    0.2205    0.0778 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1033   -0.4697    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996   -0.1482   -1.3218 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0389    0.0311   -2.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602   -1.5816   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -1.7784   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -1.5996    1.1282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2669   -1.6086    2.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766   -2.7560    1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087   -4.1525    1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205   -2.5597    2.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392   -1.2425    3.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220   -0.0540    2.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7272   -0.2031    1.2592 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2019    3.3213    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035    2.9777    2.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    5.7854    3.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807    6.5064    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438    5.1234    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    5.3555   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258    2.4871   -5.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130    4.1250   -5.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    3.8782   -4.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645    2.0062    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7612    2.0323   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -1.5589    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -0.1767    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7847   -0.1705   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    0.5084   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686   -0.0383   -3.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064   -0.7495   -2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440    0.9986   -2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178   -1.7750   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676   -2.3110   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -1.0544   -0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216   -2.7626   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157   -0.7522    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642   -2.5148    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196   -1.5712    3.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041   -4.9019    1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570   -4.4197    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570   -4.2418    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092   -3.4011    2.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.3268    4.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074   -1.0460    3.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900    0.1043    3.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    0.8478    2.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135    0.5326    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097    3.4686    2.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 60  1  1
 21 22  1  0
 13 15  1  0
 13 14  1  1
 13 12  1  0
 15 16  1  0
  3 27  2  0
 26 19  1  0
 27 11  1  0
 11 10  2  0
 26 13  1  0
  5  4  2  0
  4  3  1  0
  5 10  1  0
 19 18  1  0
 18 17  1  0
 17 15  1  0
 24 23  1  0
 24 25  1  0
 10  9  1  0
  9  7  1  0
  7  6  2  0
  6  5  1  0
 11 12  1  0
 23 21  2  0
 27 28  1  0
 21 19  1  0
  3  2  1  0
 26 25  1  0
  7  8  1  0
 19 20  1  1
  2  1  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 15 41  1  6
 12 36  1  0
 12 37  1  0
 18 47  1  0
 18 48  1  0
 17 45  1  0
 17 46  1  0
 24 56  1  0
 24 57  1  0
 23 55  1  0
 25 58  1  0
 25 59  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
  4 32  1  0
 28 61  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₄H₃₃NO₃

Average Mass

383.5320 Da

Monoisotopic Mass

383.24604 Da

IUPAC Name

7-{[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]methyl}-5-methoxy-2-methyl-1,3-benzoxazol-6-ol

Traditional Name

7-{[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}-5-methoxy-2-methyl-1,3-benzoxazol-6-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C2N=C(OC2=C1C([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C(=C([H])C([H])([H])C([H])([H])[C@@]12[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C24H33NO3/c1-14-8-7-9-20-23(14,4)11-10-15(2)24(20,5)13-17-21(26)19(27-6)12-18-22(17)28-16(3)25-18/h8,12,15,20,26H,7,9-11,13H2,1-6H3/t15-,20+,23-,24+/m0/s1

InChI Key

ATQVAIUSAHRLDF-KSVBPBMVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, 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, 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, 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, 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	JEOL database	Daletos, G., et al, J. Nat. Prod. 77, 218 (2014)
Dactylospongia metachromia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazoles

Sub Class

Not Available

Direct Parent

Benzoxazoles

Alternative Parents

Substituents

Benzoxazole
Anisole
Phenol ether
Phenol
Alkyl aryl ether
Benzenoid
Heteroaromatic compound
Oxazole
Azole
Oxacycle
Azacycle
Ether
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen 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	6.41	ALOGPS
logP	5.31	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.87	ChemAxon
pKa (Strongest Basic)	2.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.49 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	111.79 m³·mol⁻¹	ChemAxon
Polarizability	44.18 Å³	ChemAxon
Number of Rings	4	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

31130048

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76335685

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
Authors unspecified: Cancer Prevention Overview (PDQ(R)): Health Professional Version. 2002. [PubMed:26389451 ]
Authors unspecified: Spirituality in Cancer Care (PDQ(R)): Health Professional Version. 2002. [PubMed:26389436 ]
Authors unspecified: Oral Cavity, Oropharyngeal, Hypopharyngeal, and Laryngeal Cancer Prevention (PDQ(R)): Health Professional Version. 2002. [PubMed:26389416 ]
Authors unspecified: Adjustment to Cancer: Anxiety and Distress (PDQ(R)): Health Professional Version. 2002. [PubMed:26389397 ]
Authors unspecified: Cancer Pain (PDQ(R)): Health Professional Version. 2002. [PubMed:26389387 ]
Daletos, G., et al. (2014). Daletos, G., et al, J. Nat. Prod. 77, 218 (2014). J. Nat. Prod..

Showing NP-Card for 5-epi-nakijinol C (NP0043083)

MOL for NP0043083 (5-epi-nakijinol C)

3D MOL for NP0043083 (5-epi-nakijinol C)

3D SDF for NP0043083 (5-epi-nakijinol C)

3D-SDF for NP0043083 (5-epi-nakijinol C)

PDB for NP0043083 (5-epi-nakijinol C)

3D PDB for NP0043083 (5-epi-nakijinol C)

SMILES for NP0043083 (5-epi-nakijinol C)

INCHI for NP0043083 (5-epi-nakijinol C)

Structure for NP0043083 (5-epi-nakijinol C)

3D Structure for NP0043083 (5-epi-nakijinol C)