NP-MRD: Showing NP-Card for Marrulibanoside (NP0078014)

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Record Information

Version

2.0

Created at

2022-04-28 23:09:20 UTC

Updated at

2022-04-28 23:09:20 UTC

NP-MRD ID

NP0078014

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Marrulibanoside

Description

Marrulibanoside belongs to the class of organic compounds known as abscisic acids and derivatives. These are terpene compounds containing the abscisic acid moiety, which is characterized by a 3-methylpenta-2,4-dienoic acid attached to the C1 carbon of a 4-oxocyclohex-2-ene moiety. Marrulibanoside is found in Marrubium globosum and Marrubium globosum ssp.libanoticum. Based on a literature review very few articles have been published on Marrulibanoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201092D          

 25 28  0  0  1  0            999 V2000
   -0.5821   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959   -1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578   -1.6275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9252   -1.1425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8390   -0.3220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0853    0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    0.0135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4326   -0.4714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3463   -1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926   -1.6275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3377   -2.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127   -2.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278   -3.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900    0.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6788    0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    1.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    1.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    2.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    3.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692    3.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8712    2.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    0.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -2.1795    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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 14  1  6  0  0  0
  7 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
  7 23  1  6  0  0  0
  5 24  1  1  0  0  0
  3 25  1  6  0  0  0
M  END

     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
    0.4983   -3.0827   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932   -2.0880    0.0683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5547   -2.3982    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -1.2952    0.4861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7953   -1.1301    1.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955    0.1486    2.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9030    0.4604    3.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9842    0.9475    0.8826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2749    1.1036    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3513    2.2793    1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    2.7273    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    1.7207   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865    0.3349    0.3369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1369    0.2892    1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0515    0.0768    0.0982 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1311   -0.7236   -0.4873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6143   -0.7257   -1.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -0.3451   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5633   -0.3292    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773    0.0777   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6557    1.0940   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8215    1.0730   -1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7380    1.9185   -1.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704   -0.0387   -1.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781   -0.7120   -1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498   -2.6222   -1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808   -3.9511   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374   -3.5059   -0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -2.2825    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822   -2.8643   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6996   -3.2172    0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611   -1.4809   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0079    0.3140    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179    2.0672    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934    1.0209   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015    3.0267    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    2.4001    2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944    3.6617    0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534    3.0465   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    2.0997    0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158    1.6265   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   -0.5378    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320    0.2806    2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377    1.2255    1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    0.2411   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -0.1444   -2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849   -0.9743   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4814    0.6862   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    0.3902    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -1.3194    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531    1.8468    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -0.6642   -2.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6579   -1.7527   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 13 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 16  2  1  0
 25 20  1  0
 15  4  1  0
 15  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  1
  3 30  1  0
  3 31  1  0
  4 32  1  6
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  6
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 21 51  1  0
 25 52  1  0
 25 53  1  0
M  END


  Mrv1652304292201092D          

 25 28  0  0  1  0            999 V2000
   -0.5821   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959   -1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578   -1.6275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9252   -1.1425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8390   -0.3220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0853    0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    0.0135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4326   -0.4714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3463   -1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926   -1.6275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3377   -2.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127   -2.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278   -3.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900    0.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6788    0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    1.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    1.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    2.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    3.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692    3.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8712    2.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    0.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -2.1795    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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 14  1  6  0  0  0
  7 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
  7 23  1  6  0  0  0
  5 24  1  1  0  0  0
  3 25  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0078014

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]1(O)CCC1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O5/c1-12-9-14-16-18(2,17(22)25-14)6-4-7-19(16,3)20(12,23)8-5-13-10-15(21)24-11-13/h10,12,14,16,23H,4-9,11H2,1-3H3/t12-,14-,16+,18+,19+,20-/m1/s1

> <INCHI_KEY>
MJNZFQTXIXWYBH-CZCVWDQASA-N

> <FORMULA>
C20H28O5

> <MOLECULAR_WEIGHT>
348.439

> <EXACT_MASS>
348.193674002

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.68970420328163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,8S,9R,10R,12R)-9-hydroxy-4,8,10-trimethyl-9-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-2-oxatricyclo[6.3.1.0^{4,12}]dodecan-3-one

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.9103169883333333

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.175723812869514

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.44335901939641

> <JCHEM_PKA_STRONGEST_BASIC>
-3.160951576515962

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
91.69479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,8S,9R,10R,12R)-9-hydroxy-4,8,10-trimethyl-9-[2-(5-oxo-2H-furan-3-yl)ethyl]-2-oxatricyclo[6.3.1.0^{4,12}]dodecan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -1.087  -0.880   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.926  -2.412   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.481  -3.038   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.727  -2.133   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.566  -0.601   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.159   0.025   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.295   0.025   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.541  -0.880   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.380  -2.412   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.973  -3.038   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.497  -4.503   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.957  -4.503   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.052  -5.748   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.948  -0.254   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.781   1.477   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.267   1.758   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.754   3.210   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.723   3.648   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.763   5.187   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.032   6.060   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.689   5.701   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.626   4.479   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.191   1.278   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.621   0.938   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.663  -4.068   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12   25                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   24                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   15   23                                             
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11    3   13                                                  
CONECT   13   12                                                            
CONECT   14    8                                                            
CONECT   15    7   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   17                                                       
CONECT   23    7                                                            
CONECT   24    5                                                            
CONECT   25    3                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₅

Average Mass

348.4390 Da

Monoisotopic Mass

348.19367 Da

IUPAC Name

(1R,4S,8S,9R,10R,12R)-9-hydroxy-4,8,10-trimethyl-9-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-2-oxatricyclo[6.3.1.0^{4,12}]dodecan-3-one

Traditional Name

(1R,4S,8S,9R,10R,12R)-9-hydroxy-4,8,10-trimethyl-9-[2-(5-oxo-2H-furan-3-yl)ethyl]-2-oxatricyclo[6.3.1.0^{4,12}]dodecan-3-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]1(O)CCC1=CC(=O)OC1

InChI Identifier

InChI=1S/C20H28O5/c1-12-9-14-16-18(2,17(22)25-14)6-4-7-19(16,3)20(12,23)8-5-13-10-15(21)24-11-13/h10,12,14,16,23H,4-9,11H2,1-3H3/t12-,14-,16+,18+,19+,20-/m1/s1

InChI Key

MJNZFQTXIXWYBH-CZCVWDQASA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Marrubium globosum	LOTUS Database	35616633
Marrubium globosum ssp.libanoticum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as abscisic acids and derivatives. These are terpene compounds containing the abscisic acid moiety, which is characterized by a 3-methylpenta-2,4-dienoic acid attached to the C1 carbon of a 4-oxocyclohex-2-ene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Abscisic acids and derivatives

Alternative Parents

Substituents

Abscisic acid
Terpene lactone
2-furanone
Dicarboxylic acid or derivatives
Gamma butyrolactone
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.74	ALOGPS
logP	2.91	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	7.44	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	91.69 m³·mol⁻¹	ChemAxon
Polarizability	37.69 Å³	ChemAxon
Number of Rings	4	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

C00041663

Chemspider ID

24656588

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46883184

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Marrulibanoside (NP0078014)

MOL for NP0078014 (Marrulibanoside)

3D MOL for NP0078014 (Marrulibanoside)

3D SDF for NP0078014 (Marrulibanoside)

3D-SDF for NP0078014 (Marrulibanoside)

PDB for NP0078014 (Marrulibanoside)

3D PDB for NP0078014 (Marrulibanoside)

SMILES for NP0078014 (Marrulibanoside)

INCHI for NP0078014 (Marrulibanoside)

Structure for NP0078014 (Marrulibanoside)

3D Structure for NP0078014 (Marrulibanoside)