NP-MRD: Showing NP-Card for Rhodomollein LVII (NP0350708)

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Record Information

Version

2.0

Created at

2025-02-05 03:45:19 UTC

Updated at

2025-03-20 22:35:17 UTC

NP-MRD ID

NP0350708

Natural Product DOI

https://doi.org/10.57994/3688

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rhodomollein LVII

Description

Based on a literature review very few articles have been published on Rhodomollein LVII.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05052303532D          

 53 58  0  0  1  0            999 V2000
    2.0058   -1.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114   -0.2207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4469    0.3060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6051   -0.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335    0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512   -0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    0.7286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5381    0.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230    1.3921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4717    2.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773    2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    3.1433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2575    2.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931    4.0141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5752    4.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958    4.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5807    5.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7137    4.5598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2165    5.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    5.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4041    6.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0890    7.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918    8.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2767    8.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7795    9.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5973    9.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1001   10.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9124    8.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4097    7.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    6.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288    3.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341    1.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404    1.1310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6981    0.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    1.6548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4376    2.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440    2.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575    1.4908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2674    2.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    0.6866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0328    1.0451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3260    1.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287    1.3192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5209    1.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527    2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945    0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762    0.4737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1679   -0.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  5  1  0  0  0  0
  8  9  1  6  0  0  0
 10  8  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
 22 32  2  0  0  0  0
 20 33  1  0  0  0  0
 13 33  1  0  0  0  0
 12 34  2  0  0  0  0
 35 10  1  0  0  0  0
 35  3  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  6  0  0  0
 37 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 40 48  1  0  0  0  0
 42 49  1  6  0  0  0
 50 49  1  0  0  0  0
 50 51  1  1  0  0  0
 45 50  1  0  0  0  0
 50 52  1  6  0  0  0
 42 53  1  0  0  0  0
  2 53  1  0  0  0  0
M  END


  Mrv2104 05052303532D          

 53 58  0  0  1  0            999 V2000
    2.0058   -1.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114   -0.2207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4469    0.3060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6051   -0.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335    0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512   -0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    0.7286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5381    0.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230    1.3921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4717    2.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773    2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    3.1433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2575    2.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931    4.0141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5752    4.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958    4.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5807    5.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7137    4.5598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2165    5.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    5.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4041    6.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0890    7.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918    8.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2767    8.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7795    9.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5973    9.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1001   10.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9124    8.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4097    7.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    6.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288    3.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341    1.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404    1.1310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6981    0.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    1.6548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4376    2.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440    2.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575    1.4908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2674    2.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    0.6866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0328    1.0451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3260    1.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287    1.3192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5209    1.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527    2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945    0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762    0.4737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1679   -0.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  5  1  0  0  0  0
  8  9  1  6  0  0  0
 10  8  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
 22 32  2  0  0  0  0
 20 33  1  0  0  0  0
 13 33  1  0  0  0  0
 12 34  2  0  0  0  0
 35 10  1  0  0  0  0
 35  3  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  6  0  0  0
 37 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 40 48  1  0  0  0  0
 42 49  1  6  0  0  0
 50 49  1  0  0  0  0
 50 51  1  1  0  0  0
 45 50  1  0  0  0  0
 50 52  1  6  0  0  0
 42 53  1  0  0  0  0
  2 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0350708

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC[C@]3([H])[C@@](C[C@@]1(C)O)(C[C@@H](O)[C@@]1(O)[C@@]([H])([C@@H](OC(=O)[C@@]4(O)C[C@@H](O)[C@H](O)[C@@H](C4)OC(=O)\C=C\C4=CC=C(O)C=C4)[C@H](O)C1(C)C)[C@]3(C)O)[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C36H50O14/c1-31(2)29(43)26(27-33(4,46)22-11-10-19-28(42)34(22,16-32(19,3)45)15-23(39)36(27,31)48)50-30(44)35(47)13-20(38)25(41)21(14-35)49-24(40)12-7-17-5-8-18(37)9-6-17/h5-9,12,19-23,25-29,37-39,41-43,45-48H,10-11,13-16H2,1-4H3/b12-7+/t19-,20-,21-,22+,23-,25+,26-,27+,28-,29+,32-,33-,34+,35-,36-/m1/s1

> <INCHI_KEY>
SPJTWJQCKMCLTA-VFBSTCPZSA-N

> <FORMULA>
C36H50O14

> <MOLECULAR_WEIGHT>
706.782

> <EXACT_MASS>
706.32005629

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
72.67880543779538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-3,4,6,9,14,16-hexahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,8}]hexadecan-7-yl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate

> <JCHEM_LOGP>
-1.328734587000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.072712781273719

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.397679970015957

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0811556293324838

> <JCHEM_POLAR_SURFACE_AREA>
254.89999999999995

> <JCHEM_REFRACTIVITY>
173.71489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-3,4,6,9,14,16-hexahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,8}]hexadecan-7-yl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAY-23         0                                  
HETATM    1  O   UNK     0       3.744  -1.909   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.381  -0.412   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.568   0.571   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.863  -0.940   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.036   0.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.421  -1.305   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.376  -0.652   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.931   1.360   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.471   1.372   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.016   2.599   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.480   4.067   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.984   4.399   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.449   5.867   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.814   5.155   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.922   6.070   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.334   7.493   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.807   7.695   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.272   8.714   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.684  10.137   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.799   8.512   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.737   9.733   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.149  11.156   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.088  12.377   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.500  13.800   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.438  15.021   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.850  16.444   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.788  17.665   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.315  17.463   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.254  18.684   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.903  16.040   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.965  14.819   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.623  11.358   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.387   7.088   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.024   3.263   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.555   2.111   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0       3.170   1.439   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0       3.335   3.089   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.550   4.035   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.695   4.490   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.787   2.783   0.000  0.00  0.00           C+0
HETATM   41  H   UNK     0       2.366   4.210   0.000  0.00  0.00           H+0
HETATM   42  C   UNK     0       1.095   1.282   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.061   1.951   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.609   3.337   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.360   2.462   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0      -2.839   2.892   0.000  0.00  0.00           H+0
HETATM   47  C   UNK     0      -0.750   3.936   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.845   4.144   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.176   0.169   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.635   0.884   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.180  -0.556   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -3.121   1.291   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.882  -0.082   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   53                                                  
CONECT    3    2    4    5   35                                             
CONECT    4    3                                                            
CONECT    5    3    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   35                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   34                                                  
CONECT   13   12   14   15   33                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   25                                                       
CONECT   32   22                                                            
CONECT   33   20   13                                                       
CONECT   34   12                                                            
CONECT   35   10    3   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41   42   48                                             
CONECT   41   40                                                            
CONECT   42   40   43   49   53                                             
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47   50                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   40                                                       
CONECT   49   42   50                                                       
CONECT   50   49   51   45   52                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   42    2                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₀O₁₄

Average Mass

706.7820 Da

Monoisotopic Mass

706.32006 Da

IUPAC Name

(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-3,4,6,9,14,16-hexahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,8}]hexadecan-7-yl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12CC[C@]3([H])[C@@](C[C@@]1(C)O)(C[C@@H](O)[C@@]1(O)[C@@]([H])([C@@H](OC(=O)[C@@]4(O)C[C@@H](O)[C@H](O)[C@@H](C4)OC(=O)\C=C\C4=CC=C(O)C=C4)[C@H](O)C1(C)C)[C@]3(C)O)[C@@H]2O

InChI Identifier

InChI=1S/C36H50O14/c1-31(2)29(43)26(27-33(4,46)22-11-10-19-28(42)34(22,16-32(19,3)45)15-23(39)36(27,31)48)50-30(44)35(47)13-20(38)25(41)21(14-35)49-24(40)12-7-17-5-8-18(37)9-6-17/h5-9,12,19-23,25-29,37-39,41-43,45-48H,10-11,13-16H2,1-4H3/b12-7+/t19-,20-,21-,22+,23-,25+,26-,27+,28-,29+,32-,33-,34+,35-,36-/m1/s1

InChI Key

SPJTWJQCKMCLTA-VFBSTCPZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹³C, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	songyang@imm.ac.cn	institute of materia medica Chinese Academy of Medical Science & Peking Union Medical College	Song Yang	2025-02-05	View Spectrum
HMBC NMR	[¹³C, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	songyang@imm.ac.cn	institute of materia medica Chinese Academy of Medical Science & Peking Union Medical College	Song Yang	2025-02-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C5D5N, experimental)	songyang@imm.ac.cn	institute of materia medica Chinese Academy of Medical Science & Peking Union Medical College	Song Yang	2025-02-05	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	songyang@imm.ac.cn	institute of materia medica Chinese Academy of Medical Science & Peking Union Medical College	Song Yang	2025-02-05	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	songyang@imm.ac.cn	institute of materia medica Chinese Academy of Medical Science & Peking Union Medical College	Song Yang	2025-02-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C5D5N, experimental)	songyang@imm.ac.cn	institute of materia medica Chinese Academy of Medical Science & Peking Union Medical College	Song Yang	2025-02-05	View Spectrum
DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, C5D5N, experimental)	songyang@imm.ac.cn	institute of materia medica Chinese Academy of Medical Science & Peking Union Medical College	Song Yang	2025-02-05	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	songyang@imm.ac.cn	institute of materia medica Chinese Academy of Medical Science & Peking Union Medical College	Song Yang	2025-02-05	View Spectrum
HMBC NMR	[¹³C, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	songyang@imm.ac.cn	institute of materia medica Chinese Academy of Medical Science & Peking Union Medical College	Song Yang	2025-02-05	View Spectrum
HSQC NMR	[¹³C, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	songyang@imm.ac.cn	institute of materia medica Chinese Academy of Medical Science & Peking Union Medical College	Song Yang	2025-02-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	songyang@imm.ac.cn	institute of materia medica Chinese Academy of Medical Science & Peking Union Medical College	Song Yang	2025-02-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	songyang@imm.ac.cn	institute of materia medica Chinese Academy of Medical Science & Peking Union Medical College	Song Yang	2025-02-05	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Rhododendron L. Rhododendron molle (Blume) G.Don		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-1.3	ChemAxon
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	254.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	173.71 m³·mol⁻¹	ChemAxon
Polarizability	72.68 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	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Rhodomollein LVII (NP0350708)

MOL for NP0350708 (Rhodomollein LVII)

3D MOL for NP0350708 (Rhodomollein LVII)

3D SDF for NP0350708 (Rhodomollein LVII)

3D-SDF for NP0350708 (Rhodomollein LVII)

PDB for NP0350708 (Rhodomollein LVII)

3D PDB for NP0350708 (Rhodomollein LVII)

SMILES for NP0350708 (Rhodomollein LVII)

INCHI for NP0350708 (Rhodomollein LVII)

Structure for NP0350708 (Rhodomollein LVII)

3D Structure for NP0350708 (Rhodomollein LVII)