NP-MRD: Showing NP-Card for (-)-Ulmicin B (NP0080926)

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Record Information

Version

2.0

Created at

2022-04-29 01:53:57 UTC

Updated at

2022-04-29 01:53:57 UTC

NP-MRD ID

NP0080926

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Ulmicin B

Description

(1R,2R,3R,5R,8R,9S,10R,12R,13R,14S,17S,19R)-3,17-dihydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-12-yl 4-hydroxybenzoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (-)-Ulmicin B is found in Ulmus davidiana and Ulmus davidiana var.japonica. Based on a literature review very few articles have been published on (1R,2R,3R,5R,8R,9S,10R,12R,13R,14S,17S,19R)-3,17-dihydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-12-yl 4-hydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203532D          

 42 47  0  0  1  0            999 V2000
    6.1403    0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623   -0.2329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8390    0.4752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3816    1.0967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1979    1.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095    2.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    2.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.4627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6125   -0.2580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0358   -0.9661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8607   -0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342   -1.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -0.2705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3643    0.4376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7659    1.1583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5908    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7573   -0.8929    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  6  0  0  0
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  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
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  9 10  1  0  0  0  0
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  3 12  1  0  0  0  0
 11 13  1  1  0  0  0
 10 14  1  0  0  0  0
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  9 17  1  6  0  0  0
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 28 39  1  1  0  0  0
 14 40  1  1  0  0  0
 10 41  1  6  0  0  0
  3 42  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304292203532D          

 42 47  0  0  1  0            999 V2000
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    5.2623   -0.2329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8390    0.4752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3816    1.0967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1979    1.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095    2.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    2.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.4627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6125   -0.2580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0358   -0.9661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8607   -0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342   -1.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -0.2705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3643    0.4376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7659    1.1583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5908    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425    1.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    2.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690    2.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208    3.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959    3.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    3.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742    4.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    4.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224    4.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509    5.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    0.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1378   -0.2956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5611   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860   -0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2912    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    0.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   -1.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410    1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112   -1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573   -0.8929    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  6  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 11 13  1  1  0  0  0
 10 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  6  0  0  0
 16 18  1  6  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  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 14 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 28 35  1  0  0  0  0
 33 36  1  1  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 28 39  1  1  0  0  0
 14 40  1  1  0  0  0
 10 41  1  6  0  0  0
  3 42  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0080926

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)[C@@H]1CC[C@]2(C)C[C@@H](O)[C@]3(C)[C@H](C[C@@H](OC(=O)C4=CC=C(O)C=C4)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C37H54O5/c1-21(2)24-13-16-34(5)20-29(40)37(8)25(30(24)34)19-26(42-32(41)22-9-11-23(38)12-10-22)31-35(6)17-15-28(39)33(3,4)27(35)14-18-36(31,37)7/h9-12,24-31,38-40H,1,13-20H2,2-8H3/t24-,25+,26+,27-,28-,29+,30-,31+,34+,35-,36+,37-/m0/s1

> <INCHI_KEY>
CPDJEYUROFSDBM-QKAFCTGKSA-N

> <FORMULA>
C37H54O5

> <MOLECULAR_WEIGHT>
578.834

> <EXACT_MASS>
578.397124839

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
67.36315480299945

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,5R,8R,9S,10R,12R,13R,14S,17S,19R)-3,17-dihydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-12-yl 4-hydroxybenzoate

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
7.100205144

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.48943251830774

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.496649109517731

> <JCHEM_PKA_STRONGEST_BASIC>
-0.004962789824315417

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
165.81920000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,5R,8R,9S,10R,12R,13R,14S,17S,19R)-3,17-dihydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-12-yl 4-hydroxybenzoate

> <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      11.462   1.442   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.324  -0.092   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.823  -0.435   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.033   0.887   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.046   2.047   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.703   3.548   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.231   4.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.831   4.596   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.493   0.864   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.743  -0.482   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.534  -1.803   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.073  -1.780   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.784  -3.149   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.204  -0.505   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.413   0.817   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.163   2.162   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.703   2.185   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.373   3.484   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.122   4.829   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.662   4.853   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.332   6.151   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.792   6.128   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.002   7.449   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.752   8.795   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.292   8.818   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.082   7.496   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.962  10.116   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.874   0.793   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.124  -0.552   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.914  -1.874   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.454  -1.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.584  -0.575   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.206   0.747   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.543   2.092   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.083   2.115   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.746   0.723   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.554  -2.115   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.709  -1.411   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.623   2.139   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.994  -1.827   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.928  -2.010   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.747  -1.667   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12   42                                             
CONECT    4    3    5    9                                                  
CONECT    5    4    1    6                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   17                                                  
CONECT   10    9   11   14   41                                             
CONECT   11   10   12   13                                                  
CONECT   12   11    3                                                       
CONECT   13   11                                                            
CONECT   14   10   15   31   40                                             
CONECT   15   14   16   28                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16    9                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24                                                            
CONECT   28   15   29   35   39                                             
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   14                                                       
CONECT   32   29   33   37   38                                             
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   28                                                       
CONECT   36   33                                                            
CONECT   37   32                                                            
CONECT   38   32                                                            
CONECT   39   28                                                            
CONECT   40   14                                                            
CONECT   41   10                                                            
CONECT   42    3                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,3R,5R,8R,9S,10R,12R,13R,14S,17S,19R)-3,17-Dihydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0,.0,.0,]henicosan-12-yl 4-hydroxybenzoic acid	Generator

Chemical Formula

C₃₇H₅₄O₅

Average Mass

578.8340 Da

Monoisotopic Mass

578.39712 Da

IUPAC Name

(1R,2R,3R,5R,8R,9S,10R,12R,13R,14S,17S,19R)-3,17-dihydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-12-yl 4-hydroxybenzoate

Traditional Name

(1R,2R,3R,5R,8R,9S,10R,12R,13R,14S,17S,19R)-3,17-dihydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-12-yl 4-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

CC(=C)[C@@H]1CC[C@]2(C)C[C@@H](O)[C@]3(C)[C@H](C[C@@H](OC(=O)C4=CC=C(O)C=C4)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]12

InChI Identifier

InChI=1S/C37H54O5/c1-21(2)24-13-16-34(5)20-29(40)37(8)25(30(24)34)19-26(42-32(41)22-9-11-23(38)12-10-22)31-35(6)17-15-28(39)33(3,4)27(35)14-18-36(31,37)7/h9-12,24-31,38-40H,1,13-20H2,2-8H3/t24-,25+,26+,27-,28-,29+,30-,31+,34+,35-,36+,37-/m0/s1

InChI Key

CPDJEYUROFSDBM-QKAFCTGKSA-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
Ulmus davidiana	LOTUS Database	35616633
Ulmus davidiana var.japonica	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
11-hydroxysteroid
11-alpha-hydroxysteroid
Hydroxysteroid
Steroid
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzoic acid or derivatives
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	5.76	ALOGPS
logP	7.1	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-0.005	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	165.82 m³·mol⁻¹	ChemAxon
Polarizability	67.36 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163011706

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-Ulmicin B (NP0080926)

MOL for NP0080926 ((-)-Ulmicin B)

3D MOL for NP0080926 ((-)-Ulmicin B)

3D SDF for NP0080926 ((-)-Ulmicin B)

3D-SDF for NP0080926 ((-)-Ulmicin B)

PDB for NP0080926 ((-)-Ulmicin B)

3D PDB for NP0080926 ((-)-Ulmicin B)

SMILES for NP0080926 ((-)-Ulmicin B)

INCHI for NP0080926 ((-)-Ulmicin B)

Structure for NP0080926 ((-)-Ulmicin B)

3D Structure for NP0080926 ((-)-Ulmicin B)