NP-MRD: Showing NP-Card for graminone b (NP0237025)

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Record Information

Version

2.0

Created at

2022-09-06 20:03:46 UTC

Updated at

2022-09-06 20:03:46 UTC

NP-MRD ID

NP0237025

Secondary Accession Numbers

None

Natural Product Identification

Common Name

graminone b

Description

Graminone B belongs to the class of organic compounds known as lignan lactones. These are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others. Graminone B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. graminone b is found in Imperata cylindrica. graminone b was first documented in 1994 (PMID: 7714541). Based on a literature review very few articles have been published on graminone B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062222032D          

 29 32  0  0  1  0            999 V2000
    1.6088   -4.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637   -3.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -2.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0937    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446    3.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036    2.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585    3.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5146    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5666   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 14 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 26  1  1  0  0  0
 12 28  1  0  0  0  0
  9 28  1  0  0  0  0
  8 29  2  0  0  0  0
  3 29  1  0  0  0  0
M  END

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    7.8813    1.1034   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4994    1.3553   -0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023    0.4073    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050   -0.8556    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832   -1.7894    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5453   -3.0450    1.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454   -1.4374    1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316   -0.1844    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185    0.1975    0.7826 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2766   -0.2093    1.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    0.1128    1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -0.3440    0.2816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8790    0.7927   -0.5269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3428    0.6173   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813    1.2531   -1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378    1.0980   -2.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9757    1.7423   -3.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1144    0.3066   -1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4768    0.1144   -1.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3545    1.0161   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5044   -0.3324   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2539   -1.1194    0.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8185   -1.8360    1.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404   -0.1667    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537    0.6824   -1.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    0.3045   -1.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    0.6013   -2.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909   -0.4789   -0.2991 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2665    0.7346    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2496    0.5918    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1302    0.4724   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4319    2.0750   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0702   -1.1066    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217   -3.7770    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -2.2067    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801    1.2771    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -0.3697    2.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259    1.2270    1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589   -1.2740    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207    1.7764   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898    1.8823   -2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9465    1.6418   -3.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7411    0.6093    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2233    1.2788   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8412    1.9725   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8038   -2.2458    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4719   -2.7364    1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844   -1.2572    2.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803   -0.6864    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.5272   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633    1.7414    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8 29  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 29  3  1  0
 28  9  1  0
 24 14  1  0
 28 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
 29 51  1  0
  9 36  1  6
 11 37  1  0
 11 38  1  0
 12 39  1  1
 13 40  1  1
 28 50  1  6
 15 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
M  END


  Mrv1652309062222032D          

 29 32  0  0  1  0            999 V2000
    1.6088   -4.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637   -3.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -2.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0937    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446    3.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036    2.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585    3.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5146    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5666   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 14 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 26  1  1  0  0  0
 12 28  1  0  0  0  0
  9 28  1  0  0  0  0
  8 29  2  0  0  0  0
  3 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0237025

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=CC(=C1)[C@@H]1OC[C@H]2[C@@H](OC(=O)[C@@H]12)C1=CC(O)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O8/c1-25-13-5-10(4-12(22)8-13)19-17-14(9-28-19)18(29-21(17)24)11-6-15(23)20(27-3)16(7-11)26-2/h4-8,14,17-19,22-23H,9H2,1-3H3/t14-,17-,18+,19+/m1/s1

> <INCHI_KEY>
JTDVCRMQMDJLOR-OAOYMFHYSA-N

> <FORMULA>
C21H22O8

> <MOLECULAR_WEIGHT>
402.399

> <EXACT_MASS>
402.131467668

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.39453099168579

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,3aS,6R,6aR)-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-(3-hydroxy-5-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-one

> <JCHEM_LOGP>
2.0316568706666662

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.942575918377129

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.200797838655793

> <JCHEM_PKA_STRONGEST_BASIC>
-3.985872390687494

> <JCHEM_POLAR_SURFACE_AREA>
103.68

> <JCHEM_REFRACTIVITY>
101.3657

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R,3aS,6R,6aR)-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-(3-hydroxy-5-methoxyphenyl)-tetrahydro-3H-furo[3,4-c]furan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       3.003  -8.405   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.479  -6.940   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.449  -5.795   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.942  -6.116   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.088  -4.971   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.595  -5.291   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.388  -3.507   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.894  -3.186   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.370  -1.722   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.834   0.294   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.775   2.235   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.744   3.379   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.220   4.844   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.190   5.988   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.727   5.164   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.203   6.629   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.172   7.773   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.757   4.019   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.264   4.340   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.294   3.195   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.281   2.555   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.204  -0.476   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.299  -1.722   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.775  -3.186   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.834  -1.246   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.924  -4.331   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   29                                                  
CONECT    9    8   10   28                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   28                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   14                                                       
CONECT   25   13   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   12    9                                                  
CONECT   29    8    3                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₈

Average Mass

402.3990 Da

Monoisotopic Mass

402.13147 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=CC(=C1)[C@@H]1OC[C@H]2[C@@H](OC(=O)[C@@H]12)C1=CC(O)=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C21H22O8/c1-25-13-5-10(4-12(22)8-13)19-17-14(9-28-19)18(29-21(17)24)11-6-15(23)20(27-3)16(7-11)26-2/h4-8,14,17-19,22-23H,9H2,1-3H3/t14-,17-,18+,19+/m1/s1

InChI Key

JTDVCRMQMDJLOR-OAOYMFHYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Imperata cylindrica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan lactones. These are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan lactones

Sub Class

Not Available

Direct Parent

Lignan lactones

Alternative Parents

Substituents

Lignan lactone
Furanoid lignan
Furofuran lignan skeleton
Methoxyphenol
Dimethoxybenzene
O-dimethoxybenzene
Phenoxy compound
Furofuran
Phenol ether
Anisole
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Gamma butyrolactone
Monocyclic benzene moiety
Tetrahydrofuran
Lactone
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

phenols (CHEBI:65979 )
gamma-lactone (CHEBI:65979 )
methoxybenzene (CHEBI:65979 )
lignan (CHEBI:65979 )

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

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

8176731

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10001150

PDB ID

Not Available

ChEBI ID

65979

Good Scents ID

Not Available

References

General References

Matsunaga K, Shibuya M, Ohizumi Y: Graminone B, a novel lignan with vasodilative activity from Imperata cylindrica. J Nat Prod. 1994 Dec;57(12):1734-6. doi: 10.1021/np50114a020. [PubMed:7714541 ]
LOTUS database [Link]

Showing NP-Card for graminone b (NP0237025)

MOL for NP0237025 (graminone b)

3D MOL for NP0237025 (graminone b)

3D SDF for NP0237025 (graminone b)

3D-SDF for NP0237025 (graminone b)

PDB for NP0237025 (graminone b)

3D PDB for NP0237025 (graminone b)

SMILES for NP0237025 (graminone b)

INCHI for NP0237025 (graminone b)

Structure for NP0237025 (graminone b)

3D Structure for NP0237025 (graminone b)