NP-MRD: Showing NP-Card for Rhodomollein LXVI (NP0350718)

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Record Information

Version

2.0

Created at

2025-02-05 08:00:25 UTC

Updated at

2025-03-20 22:35:29 UTC

NP-MRD ID

NP0350718

Natural Product DOI

https://doi.org/10.57994/3698

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rhodomollein LXVI

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05052308082D          

 72 80  0  0  1  0            999 V2000
    2.8594    1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    1.1273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2014    1.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239    1.4025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  4 72  1  6  0  0  0
M  END


  Mrv2104 05052308082D          

 72 80  0  0  1  0            999 V2000
    2.8594    1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 47 52  1  0  0  0  0
 53 52  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 59 53  1  0  0  0  0
 59 60  1  6  0  0  0
 61 59  1  0  0  0  0
 61  2  1  0  0  0  0
 61 62  1  1  0  0  0
 61 63  1  0  0  0  0
 63 64  1  6  0  0  0
 63 65  1  0  0  0  0
 30 65  1  0  0  0  0
 63 66  1  0  0  0  0
 66 67  1  1  0  0  0
 66 68  1  6  0  0  0
 66 69  1  0  0  0  0
 59 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
  4 72  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0350718

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(O)[C@]2([H])O[C@]3([H])[C@@]4([H])CC[C@]5([H])[C@@]3(C[C@@]4(C)O)C[C@@]([H])(OC(C)=O)[C@@]3(O)[C@@]([H])([C@@]([H])(O[C@]4([H])[C@@]6([H])CC[C@]7([H])[C@@]4(C[C@@]6(C)O)C[C@@]([H])(OC(C)=O)[C@@](O)([C@]2([H])[C@]7(C)O)C1(C)C)[C@]([H])(O)C3(C)C)[C@]5(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C44H68O14/c1-19(45)55-25-15-41-17-37(7,49)21-11-13-23(41)39(9,51)29-27(31(47)35(3,4)43(25,29)53)57-34-22-12-14-24-40(10,52)30-28(58-33(21)41)32(48)36(5,6)44(30,54)26(56-20(2)46)16-42(24,34)18-38(22,8)50/h21-34,47-54H,11-18H2,1-10H3/t21-,22-,23+,24+,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,37-,38-,39-,40-,41+,42+,43-,44-/m1/s1

> <INCHI_KEY>
GTBXWGHEAIWOCI-GDUGRCBCSA-N

> <FORMULA>
C44H68O14

> <MOLECULAR_WEIGHT>
821.014

> <EXACT_MASS>
820.46090687

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
86.16554162178787

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4R,5R,7R,8S,9R,10R,13R,14R,16S,17R,19R,20R,22R,23S,24R,25R,28R,29R,32R,34R)-34-(acetyloxy)-5,7,9,14,20,22,24,29-octahydroxy-6,6,9,14,21,21,24,29-octamethyl-3,18-dioxanonacyclo[20.8.2.2^{7,16}.0^{1,25}.0^{2,28}.0^{4,8}.0^{10,16}.0^{13,17}.0^{19,23}]tetratriacontan-32-yl acetate

> <JCHEM_LOGP>
-0.8508245853333326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.110195539966934

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.627834527409172

> <JCHEM_PKA_STRONGEST_BASIC>
-2.936810613459498

> <JCHEM_POLAR_SURFACE_AREA>
232.89999999999995

> <JCHEM_REFRACTIVITY>
203.18940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,5R,7R,8S,9R,10R,13R,14R,16S,17R,19R,20R,22R,23S,24R,25R,28R,29R,32R,34R)-34-(acetyloxy)-5,7,9,14,20,22,24,29-octahydroxy-6,6,9,14,21,21,24,29-octamethyl-3,18-dioxanonacyclo[20.8.2.2^{7,16}.0^{1,25}.0^{2,28}.0^{4,8}.0^{10,16}.0^{13,17}.0^{19,23}]tetratriacontan-32-yl acetate

> <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  C   UNK     0       5.338   2.736   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.933   2.104   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.109   3.634   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.471   2.618   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.035   3.988   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.839   5.029   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.068   4.853   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0      -0.953   6.006   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       0.686   3.967   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      -0.742   3.391   0.000  0.00  0.00           H+0
HETATM   11  O   UNK     0       0.993   5.733   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.436   6.628   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       1.072   7.343   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0       2.359   8.180   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.076   9.032   0.000  0.00  0.00           O+0
HETATM   16  H   UNK     0       2.542   9.709   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       3.828   8.713   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.087   9.598   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.116  10.078   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.933   7.515   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.577   8.913   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.063   6.252   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       3.059   5.084   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       4.646   4.783   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.115   4.623   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.870   3.260   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.109   4.091   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0       6.269   5.623   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0       7.617   4.449   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.033   2.601   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       6.546   3.002   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0       8.957   2.084   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0       9.752   0.765   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0       7.198   1.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.853   2.597   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.189   4.687   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.015   3.337   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.296   2.483   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      11.410   3.989   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.584   6.170   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.552   7.453   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0       5.860   6.077   0.000  0.00  0.00           H+0
HETATM   43  O   UNK     0       7.243   8.829   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.781   8.918   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.626   7.631   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.472  10.294   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.959   2.251   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.657   2.292   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.217   3.796   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.710   3.417   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.319   4.872   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.915   0.587   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.939  -0.655   0.000  0.00  0.00           C+0
HETATM   54  H   UNK     0       0.413  -0.859   0.000  0.00  0.00           H+0
HETATM   55  O   UNK     0       1.306  -2.059   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -0.227  -2.212   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.860  -3.616   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -1.126  -0.962   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       3.524  -0.602   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       2.886  -2.003   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       4.435   0.649   0.000  0.00  0.00           C+0
HETATM   62  H   UNK     0       2.912   0.877   0.000  0.00  0.00           H+0
HETATM   63  C   UNK     0       6.032   0.232   0.000  0.00  0.00           C+0
HETATM   64  H   UNK     0       5.965   1.771   0.000  0.00  0.00           H+0
HETATM   65  O   UNK     0       7.634   0.803   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       5.990  -1.327   0.000  0.00  0.00           C+0
HETATM   67  H   UNK     0       5.753  -2.848   0.000  0.00  0.00           H+0
HETATM   68  O   UNK     0       7.229  -2.241   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       4.519  -1.825   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       4.866  -3.325   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       3.426  -2.910   0.000  0.00  0.00           C+0
HETATM   72  H   UNK     0       2.395   1.080   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    4   61                                             
CONECT    3    2                                                            
CONECT    4    2    5   47   72                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   49                                             
CONECT    8    7                                                            
CONECT    9    7   10   11   47                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14   22                                             
CONECT   13   12                                                            
CONECT   14   12   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21   22   41                                             
CONECT   21   20                                                            
CONECT   22   20   12   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   29   35                                             
CONECT   28   27                                                            
CONECT   29   27   30   36   40                                             
CONECT   30   29   31   32   65                                             
CONECT   31   30                                                            
CONECT   32   30   33   34   37                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   27                                                       
CONECT   36   29   37                                                       
CONECT   37   36   32   38   39                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   29   41                                                       
CONECT   41   40   20   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47    9    4   48   52                                             
CONECT   48   47   49                                                       
CONECT   49   48    7   50   51                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   47   53                                                       
CONECT   53   52   54   55   59                                             
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   53   60   61   69                                             
CONECT   60   59                                                            
CONECT   61   59    2   62   63                                             
CONECT   62   61                                                            
CONECT   63   61   64   65   66                                             
CONECT   64   63                                                            
CONECT   65   63   30                                                       
CONECT   66   63   67   68   69                                             
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   66   59   70   71                                             
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72    4                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  160    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₆₈O₁₄

Average Mass

821.0140 Da

Monoisotopic Mass

820.46091 Da

IUPAC Name

(1S,2R,4R,5R,7R,8S,9R,10R,13R,14R,16S,17R,19R,20R,22R,23S,24R,25R,28R,29R,32R,34R)-34-(acetyloxy)-5,7,9,14,20,22,24,29-octahydroxy-6,6,9,14,21,21,24,29-octamethyl-3,18-dioxanonacyclo[20.8.2.2^{7,16}.0^{1,25}.0^{2,28}.0^{4,8}.0^{10,16}.0^{13,17}.0^{19,23}]tetratriacontan-32-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]1(O)[C@]2([H])O[C@]3([H])[C@@]4([H])CC[C@]5([H])[C@@]3(C[C@@]4(C)O)C[C@@]([H])(OC(C)=O)[C@@]3(O)[C@@]([H])([C@@]([H])(O[C@]4([H])[C@@]6([H])CC[C@]7([H])[C@@]4(C[C@@]6(C)O)C[C@@]([H])(OC(C)=O)[C@@](O)([C@]2([H])[C@]7(C)O)C1(C)C)[C@]([H])(O)C3(C)C)[C@]5(C)O

InChI Identifier

InChI=1S/C44H68O14/c1-19(45)55-25-15-41-17-37(7,49)21-11-13-23(41)39(9,51)29-27(31(47)35(3,4)43(25,29)53)57-34-22-12-14-24-40(10,52)30-28(58-33(21)41)32(48)36(5,6)44(30,54)26(56-20(2)46)16-42(24,34)18-38(22,8)50/h21-34,47-54H,11-18H2,1-10H3/t21-,22-,23+,24+,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,37-,38-,39-,40-,41+,42+,43-,44-/m1/s1

InChI Key

GTBXWGHEAIWOCI-GDUGRCBCSA-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

Predicted Spectra

Not Available

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	-0.85	ChemAxon
pKa (Strongest Acidic)	12.63	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	232.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	203.19 m³·mol⁻¹	ChemAxon
Polarizability	86.17 Å³	ChemAxon
Number of Rings	9	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Rhodomollein LXVI (NP0350718)

MOL for NP0350718 (Rhodomollein LXVI)

3D MOL for NP0350718 (Rhodomollein LXVI)

3D SDF for NP0350718 (Rhodomollein LXVI)

3D-SDF for NP0350718 (Rhodomollein LXVI)

PDB for NP0350718 (Rhodomollein LXVI)

3D PDB for NP0350718 (Rhodomollein LXVI)

SMILES for NP0350718 (Rhodomollein LXVI)

INCHI for NP0350718 (Rhodomollein LXVI)

Structure for NP0350718 (Rhodomollein LXVI)

3D Structure for NP0350718 (Rhodomollein LXVI)