NP-MRD: Showing NP-Card for Astracondensatol L (NP0351450)

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Record Information

Version

2.0

Created at

2025-08-15 16:25:26 UTC

Updated at

2026-01-07 06:35:39 UTC

NP-MRD ID

NP0351450

Natural Product DOI

https://doi.org/10.57994/4494

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Astracondensatol L

Description

Based on a literature review very few articles have been published on Astracondensatol L.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02192309362D          

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M  END


  Mrv2104 02192309362D          

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M  END
> <DATABASE_ID>
NP0351450

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1([C@H](C[C@@]2(C)C3C[C@H](O)[C@]4([H])[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C4(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)CC[C@@H](O)C(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C47H78O19/c1-41(2)27(64-40-35(28(53)21(51)18-60-40)65-39-34(59)32(57)30(55)24(17-49)63-39)9-11-47-19-46(47)13-12-43(5)37(45(7)10-8-26(52)42(3,4)66-45)22(15-44(43,6)25(46)14-20(50)36(41)47)61-38-33(58)31(56)29(54)23(16-48)62-38/h20-40,48-59H,8-19H2,1-7H3/t20-,21+,22-,23+,24+,25?,26+,27-,28-,29+,30+,31-,32-,33+,34+,35+,36-,37-,38+,39-,40-,43+,44-,45+,46-,47+/m0/s1

> <INCHI_KEY>
USBDWONMDBNQIY-LLFXOYFNSA-N

> <FORMULA>
C47H78O19

> <MOLECULAR_WEIGHT>
947.122

> <EXACT_MASS>
946.513730292

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
101.37806117306124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R)-4,5-dihydroxy-2-{[(1S,3R,6S,8R,9S,12S,14S,15R,16R)-9-hydroxy-15-[(2R,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-7,7,12,16-tetramethyl-14-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-2.0823786759999985

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.335994645594415

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.861289749532116

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5268774588364926

> <JCHEM_POLAR_SURFACE_AREA>
307.37

> <JCHEM_REFRACTIVITY>
226.9934

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R)-4,5-dihydroxy-2-{[(1S,3R,6S,8R,9S,12S,14S,15R,16R)-9-hydroxy-15-[(2R,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-7,7,12,16-tetramethyl-14-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-FEB-23         0                                  
HETATM    1  O   UNK     0       0.129  -3.033   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.652  -1.585   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.341  -0.407   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0      -0.864  -1.856   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0       0.182   1.041   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.706   2.489   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.810   2.218   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.326   1.947   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.850   0.499   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.366   0.228   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.358   1.405   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.874   1.134   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -7.867   2.311   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.344   3.760   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.828   4.031   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.835   2.854   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.319   3.125   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.796   4.573   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.280   4.844   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.757   6.292   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.749   7.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.265   7.199   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.789   5.750   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.258   8.376   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.735   9.824   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.226   8.918   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.759   6.564   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.287   3.667   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.305   5.479   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.337   4.937   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.999  -1.712   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.639  -2.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.698   1.312   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.691   0.135   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.207   0.406   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.423  -0.539   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.697   0.325   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.146  -0.198   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.417  -1.714   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.865  -2.237   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.136  -3.753   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.959  -4.746   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.511  -4.223   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.240  -2.707   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.333  -5.216   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.604  -6.732   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       9.230  -6.262   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      11.585  -4.277   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      11.043  -1.245   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       6.269   1.804   0.000  0.00  0.00           C+0
HETATM   52  H   UNK     0       7.782   1.514   0.000  0.00  0.00           H+0
HETATM   53  C   UNK     0       7.215   3.020   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.853   3.740   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       8.248   1.878   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       9.753   2.202   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.811   0.663   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.279   1.991   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.226   3.668   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      11.731   3.991   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       9.192   4.810   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.687   4.486   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       3.838  -1.089   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.730   1.854   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       5.402   3.240   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       3.737   3.032   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       2.221   2.761   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       2.168  -1.314   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   68                                                  
CONECT    3    2    4    5   31                                             
CONECT    4    3                                                            
CONECT    5    3    6    7   34                                             
CONECT    6    5   34                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   31                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   30                                                  
CONECT   15   14   16   29                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   28                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   21                                                            
CONECT   27   20                                                            
CONECT   28   19                                                            
CONECT   29   15                                                            
CONECT   30   14                                                            
CONECT   31    9    3   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    5    6   35   67                                             
CONECT   35   34   36   68                                                  
CONECT   36   35   37   63   64                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   51                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42   50                                                  
CONECT   42   41   43   49                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44   40                                                       
CONECT   46   44   47                                                       
CONECT   47   46                                                            
CONECT   48   43                                                            
CONECT   49   42                                                            
CONECT   50   41                                                            
CONECT   51   38   52   53   64                                             
CONECT   52   51                                                            
CONECT   53   51   54   55   62                                             
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57   58   59                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   56   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   53                                                       
CONECT   63   36                                                            
CONECT   64   36   51   65   66                                             
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   34                                                       
CONECT   68   35    2                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  152    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₇₈O₁₉

Average Mass

947.1220 Da

Monoisotopic Mass

946.51373 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R)-4,5-dihydroxy-2-{[(1S,3R,6S,8R,9S,12S,14S,15R,16R)-9-hydroxy-15-[(2R,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-7,7,12,16-tetramethyl-14-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]1([C@H](C[C@@]2(C)C3C[C@H](O)[C@]4([H])[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C4(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)CC[C@@H](O)C(C)(C)O1

InChI Identifier

InChI=1S/C47H78O19/c1-41(2)27(64-40-35(28(53)21(51)18-60-40)65-39-34(59)32(57)30(55)24(17-49)63-39)9-11-47-19-46(47)13-12-43(5)37(45(7)10-8-26(52)42(3,4)66-45)22(15-44(43,6)25(46)14-20(50)36(41)47)61-38-33(58)31(56)29(54)23(16-48)62-38/h20-40,48-59H,8-19H2,1-7H3/t20-,21+,22-,23+,24+,25?,26+,27-,28-,29+,30+,31-,32-,33+,34+,35+,36-,37-,38+,39-,40-,43+,44-,45+,46-,47+/m0/s1

InChI Key

USBDWONMDBNQIY-LLFXOYFNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C5D5N, experimental)	[email protected]	University of Mississippi	Sophie Fadime Aydogan	2025-08-15	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C5D5N, experimental)	[email protected]	University of Mississippi	Sophie Fadime Aydogan	2025-08-15	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	[email protected]	University of Mississippi	Sophie Fadime Aydogan	2025-08-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, C5D5N, experimental)	[email protected]	University of Mississippi	Sophie Fadime Aydogan	2025-08-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	[email protected]	University of Mississippi	Sophie Fadime Aydogan	2025-08-15	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C5D5N, experimental)	[email protected]	University of Mississippi	Sophie Fadime Aydogan	2025-08-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C5D5N, experimental)	[email protected]	University of Mississippi	Sophie Fadime Aydogan	2025-08-15	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

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	-2.1	ChemAxon
pKa (Strongest Acidic)	11.86	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	307.37 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	226.99 m³·mol⁻¹	ChemAxon
Polarizability	101.38 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	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 Astracondensatol L (NP0351450)

MOL for NP0351450 (Astracondensatol L)

3D MOL for NP0351450 (Astracondensatol L)

3D SDF for NP0351450 (Astracondensatol L)

3D-SDF for NP0351450 (Astracondensatol L)

PDB for NP0351450 (Astracondensatol L)

3D PDB for NP0351450 (Astracondensatol L)

SMILES for NP0351450 (Astracondensatol L)

INCHI for NP0351450 (Astracondensatol L)

Structure for NP0351450 (Astracondensatol L)

3D Structure for NP0351450 (Astracondensatol L)