NP-MRD: Showing NP-Card for Jasmolactone B (NP0057662)

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Record Information

Version

1.0

Created at

2022-04-28 03:03:49 UTC

Updated at

2022-04-28 03:03:49 UTC

NP-MRD ID

NP0057662

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Jasmolactone B

Description

Jasmolactone A belongs to the class of organic compounds known as tyrosols and derivatives. Tyrosols and derivatives are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group. Jasmolactone B is found in Jasminum multiflorum . It was first documented in 2022 (PMID: 35473549). Based on a literature review a significant number of articles have been published on Jasmolactone A (PMID: 35471830) (PMID: 35470696) (PMID: 35454538) (PMID: 35440989).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282205032D          

 28 30  0  0  1  0            999 V2000
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    0.5725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0529   -2.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577   -3.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741   -3.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672   -4.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -4.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -5.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -5.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -5.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932   -6.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604   -4.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -2.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    1.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    1.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  1  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
  4 24  1  6  0  0  0
  1 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -6.8402    1.1994   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5298    0.6789   -0.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0643    0.2002    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8764    0.2678    1.8877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458   -0.3581    1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4233   -0.7847    2.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805   -1.3214    2.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317   -1.0964    1.6275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0743   -1.9755    1.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -1.2750    0.2117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4536   -1.0051   -0.7137 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1188    0.1988   -0.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954    0.3253   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383   -0.2333   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8168   -0.0340   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367   -0.9662    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167   -0.7242    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    0.4356    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7050    0.6405    0.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020    1.3766   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4212    2.5488   -0.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275    1.1026   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320   -1.2333   -2.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7339   -0.2604   -2.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    0.8347   -1.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840    1.8577   -2.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906    0.9503   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053   -0.4311   -0.0071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5675    0.5845    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8928    2.2294    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1971    1.2624   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1583   -0.7137    3.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004   -0.0321    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688   -2.0351    2.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582   -2.3661    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932   -1.7927   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596   -0.1197    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954    1.4282    0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817    0.3540   -1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137   -1.2753   -1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -1.8800    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2248   -1.4368    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2101    1.4772    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    2.8546   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.8291   -1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   -2.2293   -2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0517   -1.1767   -2.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    1.4806    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4162    1.5714   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774   -0.9320   -0.8498 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 28  1  0
 28 27  1  0
 27 25  1  0
 25 26  2  0
 25 24  1  0
 24 23  1  0
 23 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 22  2  0
 22 20  1  0
 20 21  1  0
 20 18  2  0
 18 19  1  0
 18 17  1  0
 17 16  2  0
 28  5  1  0
 16 15  1  0
 11 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  8 33  1  6
  9 34  1  0
 10 35  1  1
 28 50  1  6
 27 48  1  0
 27 49  1  0
 23 46  1  0
 23 47  1  0
 11 36  1  1
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 22 45  1  0
 21 44  1  0
 19 43  1  0
 17 42  1  0
 16 41  1  0
M  END


  Mrv1652304282205032D          

 28 30  0  0  1  0            999 V2000
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    0.5725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0529   -2.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577   -3.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741   -3.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672   -4.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -4.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -5.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -5.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -5.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932   -6.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604   -4.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -2.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    1.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    1.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  1  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
  4 24  1  6  0  0  0
  1 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0057662

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1CC(=O)OC[C@H]2OCCC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O9/c1-25-18(23)12-8-28-19(24)17-11(12)7-16(22)27-9-15(17)26-5-4-10-2-3-13(20)14(21)6-10/h2-3,6,8,11,15,17,19-21,24H,4-5,7,9H2,1H3/t11-,15-,17+,19-/m1/s1

> <INCHI_KEY>
NPXNCEUATMBJHB-XIANHYIHSA-N

> <FORMULA>
C19H22O9

> <MOLECULAR_WEIGHT>
394.376

> <EXACT_MASS>
394.126382288

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.97865894620004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,4aS,9S,9aS)-9-[2-(3,4-dihydroxyphenyl)ethoxy]-1-hydroxy-6-oxo-1H,4aH,5H,6H,8H,9H,9aH-pyrano[3,4-d]oxepine-4-carboxylate

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.0065869193333339

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.96203319192101

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.446230545512071

> <JCHEM_PKA_STRONGEST_BASIC>
-4.095984141809622

> <JCHEM_POLAR_SURFACE_AREA>
131.75

> <JCHEM_REFRACTIVITY>
94.50640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,4aS,9S,9aS)-9-[2-(3,4-dihydroxyphenyl)ethoxy]-1-hydroxy-6-oxo-1H,4aH,5H,8H,9H,9aH-pyrano[3,4-d]oxepine-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -0.230   0.017   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.563  -0.753   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.563  -2.293   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.230  -3.063   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.104  -2.293   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.104  -0.753   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.308   0.207   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.810  -0.135   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.770   1.069   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.478  -1.523   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.810  -2.910   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.308  -3.253   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.965  -4.754   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.094  -5.802   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.752  -7.303   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.881  -8.351   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.352  -7.897   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.481  -8.944   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.138 -10.446   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.667 -10.900   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.538  -9.852   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.267 -11.493   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.953  -8.490   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.230  -4.603   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.230   1.557   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.563   2.327   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.104   2.327   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.104   3.867   0.000  0.00  0.00           C+0
CONECT    1    2    6   25                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   24                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19                                                            
CONECT   23   18                                                            
CONECT   24    4                                                            
CONECT   25    1   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₂O₉

Average Mass

394.3760 Da

Monoisotopic Mass

394.12638 Da

IUPAC Name

methyl (1R,4aS,9S,9aS)-9-[2-(3,4-dihydroxyphenyl)ethoxy]-1-hydroxy-6-oxo-1H,4aH,5H,6H,8H,9H,9aH-pyrano[3,4-d]oxepine-4-carboxylate

Traditional Name

methyl (1R,4aS,9S,9aS)-9-[2-(3,4-dihydroxyphenyl)ethoxy]-1-hydroxy-6-oxo-1H,4aH,5H,8H,9H,9aH-pyrano[3,4-d]oxepine-4-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1CC(=O)OC[C@H]2OCCC1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C19H22O9/c1-25-18(23)12-8-28-19(24)17-11(12)7-16(22)27-9-15(17)26-5-4-10-2-3-13(20)14(21)6-10/h2-3,6,8,11,15,17,19-21,24H,4-5,7,9H2,1H3/t11-,15-,17+,19-/m1/s1

InChI Key

NPXNCEUATMBJHB-XIANHYIHSA-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
Jasminum multiflorum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosols and derivatives. Tyrosols and derivatives are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

Tyrosols and derivatives

Direct Parent

Tyrosols and derivatives

Alternative Parents

Substituents

Tyrosol derivative
Caprolactone
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxepane
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Hemiacetal
Lactone
Ether
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen 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	0.87	ALOGPS
logP	1.01	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.45	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	131.75 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	94.51 m³·mol⁻¹	ChemAxon
Polarizability	37.98 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00010767

Chemspider ID

24700232

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14488033

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Krueger H, Robinson S, Hancock T, Birtwhistle R, Buxton JA, Henry B, Scarr J, Spinelli JJ: Priorities among effective clinical preventive services in British Columbia, Canada. BMC Health Serv Res. 2022 Apr 26;22(1):564. doi: 10.1186/s12913-022-07871-0. [PubMed:35473549 ]
Liang C, Cai M, Xu Y, Fu W, Wu J, Liu Y, Liao X, Ning J, Li J, Huang M, Yuan C: Identification of Antithrombotic Natural Products Targeting the Major Substrate Binding Pocket of Protein Disulfide Isomerase. J Nat Prod. 2022 Apr 26. doi: 10.1021/acs.jnatprod.2c00080. [PubMed:35471830 ]
Essayagh B, Benfari G, Antoine C, Maalouf J, Pislaru S, Thapa P, Michelena HI, Enriquez-Sarano M: Incremental Prognosis by Left Atrial Functional Assessment: The Left Atrial Coupling Index in Patients With Floppy Mitral Valves. J Am Heart Assoc. 2022 Apr 26:e024814. doi: 10.1161/JAHA.121.024814. [PubMed:35470696 ]
Hasan S, San S, Baral K, Li N, Rulis P, Ching WY: First-Principles Calculations of Thermoelectric Transport Properties of Quaternary and Ternary Bulk Chalcogenide Crystals. Materials (Basel). 2022 Apr 13;15(8). pii: ma15082843. doi: 10.3390/ma15082843. [PubMed:35454538 ]
Postupalenko V, Marx L, Viertl D, Gsponer N, Gasilova N, Denoel T, Schaefer N, Prior JO, Hagens G, Levy F, Garrouste P, Segura JM, Nyanguile O: Template directed synthesis of antibody Fc conjugates with concomitant ligand release. Chem Sci. 2022 Feb 18;13(14):3965-3976. doi: 10.1039/d1sc06182h. eCollection 2022 Apr 6. [PubMed:35440989 ]

Showing NP-Card for Jasmolactone B (NP0057662)

MOL for NP0057662 (Jasmolactone B)

3D MOL for NP0057662 (Jasmolactone B)

3D SDF for NP0057662 (Jasmolactone B)

3D-SDF for NP0057662 (Jasmolactone B)

PDB for NP0057662 (Jasmolactone B)

3D PDB for NP0057662 (Jasmolactone B)

SMILES for NP0057662 (Jasmolactone B)

INCHI for NP0057662 (Jasmolactone B)

Structure for NP0057662 (Jasmolactone B)

3D Structure for NP0057662 (Jasmolactone B)