NP-MRD: Showing NP-Card for Astracondensatol I (NP0351447)

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Record Information

Version

2.0

Created at

2025-08-15 16:04:48 UTC

Updated at

2026-01-07 06:35:29 UTC

NP-MRD ID

NP0351447

Natural Product DOI

https://doi.org/10.57994/4491

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Astracondensatol I

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02192309152D          

 48 54  0  0  1  0            999 V2000
   -0.4917   -3.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204   -3.0315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6007   -2.2555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0689   -1.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492   -0.8489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1827   -0.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4630   -0.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3779    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3387    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780   -1.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065   -0.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4416    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9050   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    0.1741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3638   -0.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3586    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1688    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649    1.6179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1356    2.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4184    1.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250    1.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558    0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4780    1.9648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2846    2.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245    2.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1180    2.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8939    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128   -2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -2.7410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7567   -2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -3.5170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1961   -4.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522   -3.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -4.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  5  4  1  6  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17  9  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  1  0  0  0
 23 21  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  1  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 31 28  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 25 34  1  1  0  0  0
 19 35  1  6  0  0  0
 36 19  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
  5 40  1  0  0  0  0
  3 41  1  0  0  0  0
 42 41  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END


  Mrv2104 02192309152D          

 48 54  0  0  1  0            999 V2000
   -0.4917   -3.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204   -3.0315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6007   -2.2555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0689   -1.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492   -0.8489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1827   -0.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4630   -0.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3779    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3387    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780   -1.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065   -0.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4416    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9050   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    0.1741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3638   -0.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3586    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1688    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649    1.6179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1356    2.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4184    1.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250    1.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558    0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4780    1.9648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2846    2.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245    2.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1180    2.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8939    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128   -2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -2.7410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7567   -2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -3.5170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1961   -4.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522   -3.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -4.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  5  4  1  6  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17  9  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  1  0  0  0
 23 21  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  1  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 31 28  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 25 34  1  1  0  0  0
 19 35  1  6  0  0  0
 36 19  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
  5 40  1  0  0  0  0
  3 41  1  0  0  0  0
 42 41  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351447

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O10/c1-30(2)22(39)9-11-36-17-35(36)13-12-32(5)27(34(7)10-8-23(40)31(3,4)46-34)18(38)15-33(32,6)21(35)14-19(28(30)36)44-29-26(43)25(42)24(41)20(16-37)45-29/h18-24,26-29,37-41,43H,8-17H2,1-7H3/t18-,19-,20+,21?,22-,23+,24+,26+,27-,28-,29+,32+,33-,34+,35-,36+/m0/s1

> <INCHI_KEY>
CDKSQSDKEOUSOP-QOSQZGQJSA-N

> <FORMULA>
C36H58O10

> <MOLECULAR_WEIGHT>
650.85

> <EXACT_MASS>
650.402998068

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
72.10243021233784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
1.444133847666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.426211762085655

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.496209686886461

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8759519706045813

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
167.36260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

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

> <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      -0.918  -5.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.598  -5.659   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.121  -4.210   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.129  -3.033   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.652  -1.585   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.341  -0.407   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      -0.864  -1.856   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       0.182   1.041   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.706   2.489   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.810   2.218   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.326   1.947   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.850   0.499   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.366   0.228   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.639  -2.203   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.999  -1.712   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.698   1.312   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.691   0.135   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.207   0.406   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.423  -0.539   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.697   0.325   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.146  -0.198   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.269   1.804   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       7.782   1.514   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       7.215   3.020   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.853   3.740   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.248   1.878   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.753   2.202   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.811   0.663   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.279   1.991   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.226   3.668   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.731   3.991   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.192   4.810   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.687   4.486   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.838  -1.089   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.730   1.854   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.402   3.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.737   3.032   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.221   2.761   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.168  -1.314   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.637  -3.939   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.630  -5.117   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.146  -4.846   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.669  -3.397   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.107  -6.565   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.099  -7.742   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.591  -6.836   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.068  -8.284   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4   41                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   40                                                  
CONECT    6    5    7    8   14                                             
CONECT    7    6                                                            
CONECT    8    6    9   10   17                                             
CONECT    9    8   17                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    6   15   16                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    8    9   18   39                                             
CONECT   18   17   19   40                                                  
CONECT   19   18   20   35   36                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   36                                             
CONECT   24   23                                                            
CONECT   25   23   26   27   34                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   25                                                       
CONECT   35   19                                                            
CONECT   36   19   23   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   17                                                       
CONECT   40   18    5                                                       
CONECT   41    3   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    2   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₈O₁₀

Average Mass

650.8500 Da

Monoisotopic Mass

650.40300 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C36H58O10/c1-30(2)22(39)9-11-36-17-35(36)13-12-32(5)27(34(7)10-8-23(40)31(3,4)46-34)18(38)15-33(32,6)21(35)14-19(28(30)36)44-29-26(43)25(42)24(41)20(16-37)45-29/h18-24,26-29,37-41,43H,8-17H2,1-7H3/t18-,19-,20+,21?,22-,23+,24+,26+,27-,28-,29+,32+,33-,34+,35-,36+/m0/s1

InChI Key

CDKSQSDKEOUSOP-QOSQZGQJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C5D5N, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2025-08-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C5D5N, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2025-08-15	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C5D5N, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2025-08-15	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C5D5N, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2025-08-15	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C5D5N, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2025-08-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C5D5N, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2025-08-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C5D5N, experimental)	faydogan@olemiss.edu	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

Species Name	Source	Reference
Astragalus Astragalus condensatus		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	1.44	ChemAxon
pKa (Strongest Acidic)	11.5	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	167.36 m³·mol⁻¹	ChemAxon
Polarizability	72.1 Å³	ChemAxon
Number of Rings	7	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 Astracondensatol I (NP0351447)

MOL for NP0351447 (Astracondensatol I)

3D MOL for NP0351447 (Astracondensatol I)

3D SDF for NP0351447 (Astracondensatol I)

3D-SDF for NP0351447 (Astracondensatol I)

PDB for NP0351447 (Astracondensatol I)

3D PDB for NP0351447 (Astracondensatol I)

SMILES for NP0351447 (Astracondensatol I)

INCHI for NP0351447 (Astracondensatol I)

Structure for NP0351447 (Astracondensatol I)

3D Structure for NP0351447 (Astracondensatol I)