NP-MRD: Showing NP-Card for gramniphenol E (NP0043215)

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Record Information

Version

1.0

Created at

2021-06-21 00:40:57 UTC

Updated at

2021-06-30 00:18:46 UTC

NP-MRD ID

NP0043215

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gramniphenol E

Provided By

JEOL Database JEOL Logo

Description

Gramniphenol E belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. gramniphenol E is found in Arundina gramnifolia. It was first documented in 2021 (PMID: 34610646). Based on a literature review a significant number of articles have been published on Gramniphenol E (PMID: 34610591) (PMID: 34610566) (PMID: 34610645) (PMID: 34610644).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102403D          

 43 45  0  0  0  0            999 V2000
   -3.1185    4.6989   -2.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532    3.6225   -2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721    2.4657   -2.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    3.4933   -0.5738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9254    4.6625    0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378    2.2602   -0.0544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3693    2.3570   -0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    1.3056   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585    0.2129    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664   -0.8246    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774   -1.9107    1.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -1.9794    2.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179   -0.7529    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    0.3563   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    1.3839   -0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683    0.2138   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435    0.9840   -1.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962   -1.0451   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464   -1.5976   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092   -2.8017   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2359   -3.3657   -0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491   -3.4188    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -2.8275    0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299   -3.5067    1.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -1.6227    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969    5.5657   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836    4.7538   -3.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    1.5764   -2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105    2.6834   -3.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1572    2.2313   -2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382    3.4412   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750    4.6114   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932    1.3374   -0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    2.2701    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340    0.1778    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -2.0442    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -1.1336    3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518   -2.8952    2.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843    2.2147   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813   -1.1107   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2823   -4.1972    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619   -4.3626    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002   -2.9946    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 25 23  2  0  0  0  0
 23 22  1  0  0  0  0
 25 18  1  0  0  0  0
 15  8  2  0  0  0  0
  8  7  1  0  0  0  0
 13 14  2  0  0  0  0
 18 16  1  0  0  0  0
 16 14  1  0  0  0  0
 13 25  1  0  0  0  0
 10 11  1  0  0  0  0
  7  6  1  0  0  0  0
  9 10  2  0  0  0  0
  6  4  1  0  0  0  0
 11 12  1  0  0  0  0
  4  2  1  0  0  0  0
 10 13  1  0  0  0  0
  2  3  1  0  0  0  0
  9  8  1  0  0  0  0
  4  5  1  0  0  0  0
 22 20  2  0  0  0  0
  2  1  2  3  0  0  0
 16 17  2  0  0  0  0
 20 19  1  0  0  0  0
 23 24  1  0  0  0  0
 19 18  2  0  0  0  0
 20 21  1  0  0  0  0
 15 39  1  0  0  0  0
  9 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 22 42  1  0  0  0  0
 19 40  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  4 31  1  1  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  5 32  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 24 43  1  0  0  0  0
 21 41  1  0  0  0  0
M  END

     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
   -3.1185    4.6989   -2.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532    3.6225   -2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721    2.4657   -2.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    3.4933   -0.5738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9254    4.6625    0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378    2.2602   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    2.3570   -0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    1.3056   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585    0.2129    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664   -0.8246    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774   -1.9107    1.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -1.9794    2.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179   -0.7529    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    0.3563   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    1.3839   -0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683    0.2138   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435    0.9840   -1.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962   -1.0451   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464   -1.5976   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092   -2.8017   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2359   -3.3657   -0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491   -3.4188    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -2.8275    0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299   -3.5067    1.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -1.6227    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969    5.5657   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836    4.7538   -3.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    1.5764   -2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105    2.6834   -3.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1572    2.2313   -2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382    3.4412   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750    4.6114   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932    1.3374   -0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    2.2701    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340    0.1778    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -2.0442    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -1.1336    3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518   -2.8952    2.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843    2.2147   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813   -1.1107   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2823   -4.1972    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619   -4.3626    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002   -2.9946    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 25 23  2  0
 23 22  1  0
 25 18  1  0
 15  8  2  0
  8  7  1  0
 13 14  2  0
 18 16  1  0
 16 14  1  0
 13 25  1  0
 10 11  1  0
  7  6  1  0
  9 10  2  0
  6  4  1  0
 11 12  1  0
  4  2  1  0
 10 13  1  0
  2  3  1  0
  9  8  1  0
  4  5  1  0
 22 20  2  0
  2  1  2  3
 16 17  2  0
 20 19  1  0
 23 24  1  0
 19 18  2  0
 20 21  1  0
 15 39  1  0
  9 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 22 42  1  0
 19 40  1  0
  6 33  1  0
  6 34  1  0
  4 31  1  1
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 32  1  0
  1 26  1  0
  1 27  1  0
 24 43  1  0
 21 41  1  0
M  END


  Mrv1652306212102403D          

 43 45  0  0  0  0            999 V2000
   -3.1185    4.6989   -2.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532    3.6225   -2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721    2.4657   -2.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    3.4933   -0.5738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9254    4.6625    0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378    2.2602   -0.0544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3693    2.3570   -0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    1.3056   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585    0.2129    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664   -0.8246    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774   -1.9107    1.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -1.9794    2.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179   -0.7529    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    0.3563   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    1.3839   -0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683    0.2138   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435    0.9840   -1.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962   -1.0451   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464   -1.5976   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092   -2.8017   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2359   -3.3657   -0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491   -3.4188    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -2.8275    0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299   -3.5067    1.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -1.6227    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969    5.5657   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836    4.7538   -3.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    1.5764   -2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105    2.6834   -3.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1572    2.2313   -2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382    3.4412   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750    4.6114   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932    1.3374   -0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    2.2701    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340    0.1778    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -2.0442    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -1.1336    3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518   -2.8952    2.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843    2.2147   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813   -1.1107   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2823   -4.1972    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619   -4.3626    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002   -2.9946    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 25 23  2  0  0  0  0
 23 22  1  0  0  0  0
 25 18  1  0  0  0  0
 15  8  2  0  0  0  0
  8  7  1  0  0  0  0
 13 14  2  0  0  0  0
 18 16  1  0  0  0  0
 16 14  1  0  0  0  0
 13 25  1  0  0  0  0
 10 11  1  0  0  0  0
  7  6  1  0  0  0  0
  9 10  2  0  0  0  0
  6  4  1  0  0  0  0
 11 12  1  0  0  0  0
  4  2  1  0  0  0  0
 10 13  1  0  0  0  0
  2  3  1  0  0  0  0
  9  8  1  0  0  0  0
  4  5  1  0  0  0  0
 22 20  2  0  0  0  0
  2  1  2  3  0  0  0
 16 17  2  0  0  0  0
 20 19  1  0  0  0  0
 23 24  1  0  0  0  0
 19 18  2  0  0  0  0
 20 21  1  0  0  0  0
 15 39  1  0  0  0  0
  9 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 22 42  1  0  0  0  0
 19 40  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  4 31  1  1  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  5 32  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 24 43  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043215

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O6/c1-9(2)15(22)8-25-11-6-13-18(16(7-11)24-3)17-12(19(13)23)4-10(20)5-14(17)21/h4-7,15,20-22H,1,8H2,2-3H3/t15-/m1/s1

> <INCHI_KEY>
FBNGGGIWMGUFMK-OAHLLOKOSA-N

> <FORMULA>
C19H18O6

> <MOLECULAR_WEIGHT>
342.347

> <EXACT_MASS>
342.1103383

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.13975735948023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dihydroxy-7-{[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]oxy}-5-methoxy-9H-fluoren-9-one

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
2.5283813776666664

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.6210176467716

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.268476034934226

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3065515994482855

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
92.0071

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dihydroxy-7-{[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]oxy}-5-methoxyfluoren-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
   -3.1185    4.6989   -2.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532    3.6225   -2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721    2.4657   -2.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    3.4933   -0.5738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9254    4.6625    0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378    2.2602   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    2.3570   -0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    1.3056   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585    0.2129    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664   -0.8246    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774   -1.9107    1.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -1.9794    2.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179   -0.7529    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    0.3563   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    1.3839   -0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683    0.2138   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435    0.9840   -1.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962   -1.0451   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464   -1.5976   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092   -2.8017   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2359   -3.3657   -0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491   -3.4188    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -2.8275    0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299   -3.5067    1.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -1.6227    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969    5.5657   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836    4.7538   -3.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    1.5764   -2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105    2.6834   -3.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1572    2.2313   -2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382    3.4412   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750    4.6114   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932    1.3374   -0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    2.2701    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340    0.1778    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -2.0442    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -1.1336    3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518   -2.8952    2.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843    2.2147   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813   -1.1107   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2823   -4.1972    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619   -4.3626    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002   -2.9946    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 25 23  2  0
 23 22  1  0
 25 18  1  0
 15  8  2  0
  8  7  1  0
 13 14  2  0
 18 16  1  0
 16 14  1  0
 13 25  1  0
 10 11  1  0
  7  6  1  0
  9 10  2  0
  6  4  1  0
 11 12  1  0
  4  2  1  0
 10 13  1  0
  2  3  1  0
  9  8  1  0
  4  5  1  0
 22 20  2  0
  2  1  2  3
 16 17  2  0
 20 19  1  0
 23 24  1  0
 19 18  2  0
 20 21  1  0
 15 39  1  0
  9 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 22 42  1  0
 19 40  1  0
  6 33  1  0
  6 34  1  0
  4 31  1  1
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 32  1  0
  1 26  1  0
  1 27  1  0
 24 43  1  0
 21 41  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      -3.119   4.699  -2.772  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.553   3.623  -2.091  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.172   2.466  -2.830  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.507   3.493  -0.574  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.925   4.662   0.011  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.738   2.260  -0.054  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.369   2.357  -0.472  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.543   1.306  -0.185  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.859   0.213   0.647  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.066  -0.825   0.888  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.177  -1.911   1.684  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.440  -1.979   2.343  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.318  -0.753   0.282  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.598   0.356  -0.537  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.710   1.384  -0.784  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.968   0.214  -1.057  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.543   0.984  -1.795  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.496  -1.045  -0.504  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.746  -1.598  -0.716  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.009  -2.802  -0.081  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.236  -3.366  -0.274  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.049  -3.419   0.731  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.792  -2.828   0.921  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.930  -3.507   1.728  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.494  -1.623   0.302  0.00  0.00           C+0
HETATM   26  H   UNK     0      -2.697   5.566  -2.272  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.184   4.754  -3.854  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.539   1.576  -2.757  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.311   2.683  -3.895  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.157   2.231  -2.414  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.538   3.441  -0.205  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.975   4.611  -0.204  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.193   1.337  -0.431  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.769   2.270   1.042  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.834   0.178   1.117  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.258  -2.044   1.619  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.575  -1.134   3.025  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.452  -2.895   2.942  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.984   2.215  -1.426  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.481  -1.111  -1.347  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.282  -4.197   0.227  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.262  -4.363   1.226  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.100  -2.995   1.780  0.00  0.00           H+0
CONECT    1    2   26   27                                                  
CONECT    2    4    3    1                                                  
CONECT    3    2   28   29   30                                             
CONECT    4    6    2    5   31                                             
CONECT    5    4   32                                                       
CONECT    6    7    4   33   34                                             
CONECT    7    8    6                                                       
CONECT    8   15    7    9                                                  
CONECT    9   10    8   35                                                  
CONECT   10   11    9   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11   36   37   38                                             
CONECT   13   14   25   10                                                  
CONECT   14   15   13   16                                                  
CONECT   15   14    8   39                                                  
CONECT   16   18   14   17                                                  
CONECT   17   16                                                            
CONECT   18   25   16   19                                                  
CONECT   19   20   18   40                                                  
CONECT   20   22   19   21                                                  
CONECT   21   20   41                                                       
CONECT   22   23   20   42                                                  
CONECT   23   25   22   24                                                  
CONECT   24   23   43                                                       
CONECT   25   23   18   13                                                  
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35    9                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   15                                                            
CONECT   40   19                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   24                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

RDKit          3D

43 45  0  0  0  0  0  0  0  0999 V2000
   -3.1185    4.6989   -2.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532    3.6225   -2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721    2.4657   -2.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    3.4933   -0.5738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9254    4.6625    0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378    2.2602   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    2.3570   -0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    1.3056   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585    0.2129    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664   -0.8246    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774   -1.9107    1.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -1.9794    2.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179   -0.7529    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    0.3563   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    1.3839   -0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683    0.2138   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435    0.9840   -1.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962   -1.0451   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464   -1.5976   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092   -2.8017   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2359   -3.3657   -0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491   -3.4188    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -2.8275    0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299   -3.5067    1.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -1.6227    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969    5.5657   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836    4.7538   -3.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    1.5764   -2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105    2.6834   -3.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1572    2.2313   -2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382    3.4412   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750    4.6114   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932    1.3374   -0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    2.2701    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340    0.1778    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -2.0442    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -1.1336    3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518   -2.8952    2.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843    2.2147   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813   -1.1107   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2823   -4.1972    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619   -4.3626    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002   -2.9946    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 25 23  2  0
 23 22  1  0
 25 18  1  0
 15  8  2  0
  8  7  1  0
 13 14  2  0
 18 16  1  0
 16 14  1  0
 13 25  1  0
 10 11  1  0
  7  6  1  0
  9 10  2  0
  6  4  1  0
 11 12  1  0
  4  2  1  0
 10 13  1  0
  2  3  1  0
  9  8  1  0
  4  5  1  0
 22 20  2  0
  2  1  2  3
 16 17  2  0
 20 19  1  0
 23 24  1  0
 19 18  2  0
 20 21  1  0
 15 39  1  0
  9 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 22 42  1  0
 19 40  1  0
  6 33  1  0
  6 34  1  0
  4 31  1  1
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 32  1  0
  1 26  1  0
  1 27  1  0
 24 43  1  0
 21 41  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₈O₆

Average Mass

342.3470 Da

Monoisotopic Mass

342.11034 Da

IUPAC Name

2,4-dihydroxy-7-{[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]oxy}-5-methoxy-9H-fluoren-9-one

Traditional Name

2,4-dihydroxy-7-{[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]oxy}-5-methoxyfluoren-9-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(=C1[H])C(=O)C1=C2C(OC([H])([H])[H])=C([H])C(OC([H])([H])[C@@]([H])(O[H])C(=C([H])[H])C([H])([H])[H])=C1[H]

InChI Identifier

InChI=1S/C19H18O6/c1-9(2)15(22)8-25-11-6-13-18(16(7-11)24-3)17-12(19(13)23)4-10(20)5-14(17)21/h4-7,15,20-22H,1,8H2,2-3H3/t15-/m1/s1

InChI Key

FBNGGGIWMGUFMK-OAHLLOKOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Arundina graminifolia	JEOL database	Hu, Q. -F., et al, J. Nat. Prod. 76, 292 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Fluorenes

Sub Class

Not Available

Direct Parent

Fluorenes

Alternative Parents

Substituents

Fluorene
Anisole
Aryl ketone
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Secondary alcohol
Ketone
Ether
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.86	ALOGPS
logP	2.53	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.27	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.01 m³·mol⁻¹	ChemAxon
Polarizability	36.14 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29419235

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71578157

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Buchanan CE, Ljiljana Puskar L, Garvey CJ, Mechler A: C-amidation of substituted beta(3)oligoamides yields novel supramolecular assembly motif. Nanotechnology. 2021 Oct 5. doi: 10.1088/1361-6528/ac2d0c. [PubMed:34610591 ]
Venasse M, Gauthier A, Giroux I, Pilutti LA: Dietary intake and characteristics in persons with multiple sclerosis. Mult Scler Relat Disord. 2021 Sep 9;56:103237. doi: 10.1016/j.msard.2021.103237. [PubMed:34610566 ]
Ichikawa N, Fukuda A, Hayashi T, Matsubara K: Effect of equalization filters on measurements with kerma-area product meter in a cardiovascular angiography system. J Appl Clin Med Phys. 2021 Oct 5. doi: 10.1002/acm2.13444. [PubMed:34610646 ]
Prieto Santamaria L, Fernandez Lobon D, Diaz-Honrubia AJ, Ruiz EM, Nifakos S, Rodriguez-Gonzalez A: Towards the Representation of Network Assets in Health Care Environments Using Ontologies. Methods Inf Med. 2021 Oct 5. doi: 10.1055/s-0041-1735621. [PubMed:34610645 ]
Epstein RH, Jean YK, Dudaryk R, Freundlich RE, Walco JP, Mueller DA, Banks SE: Natural Language Mapping of Electrocardiogram Interpretations to a Standardized Ontology. Methods Inf Med. 2021 Oct 5. doi: 10.1055/s-0041-1736312. [PubMed:34610644 ]
Hu, Q. -F., et al. (2013). Hu, Q. -F., et al, J. Nat. Prod. 76, 292 (2013). J. Nat. Prod..

Showing NP-Card for gramniphenol E (NP0043215)

MOL for NP0043215 (gramniphenol E)

3D MOL for NP0043215 (gramniphenol E)

3D SDF for NP0043215 (gramniphenol E)

3D-SDF for NP0043215 (gramniphenol E)

PDB for NP0043215 (gramniphenol E)

3D PDB for NP0043215 (gramniphenol E)

SMILES for NP0043215 (gramniphenol E)

INCHI for NP0043215 (gramniphenol E)

Structure for NP0043215 (gramniphenol E)

3D Structure for NP0043215 (gramniphenol E)