NP-MRD: Showing NP-Card for (2R,5R,6S,9S,10S,12S)-15,16-epoxy-2-hydroxy-6-O-(β-d-glucopyranosyl)cleroda-3,7,13(16),14-tetraen-17,12-olid-18-oic acid methyl ester (NP0331669)

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Record Information

Version

2.0

Created at

2023-05-31 12:02:22 UTC

Updated at

2024-09-03 04:16:26 UTC

NP-MRD ID

NP0331669

Natural Product DOI

https://doi.org/10.57994/0664

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2R,5R,6S,9S,10S,12S)-15,16-epoxy-2-hydroxy-6-O-(β-d-glucopyranosyl)cleroda-3,7,13(16),14-tetraen-17,12-olid-18-oic acid methyl ester

Description

(2R,5R,6S,9S,10S,12S)-15,16-epoxy-2-hydroxy-6-O-(β-d-glucopyranosyl)cleroda-3,7,13(16),14-tetraen-17,12-olid-18-oic acid methyl ester belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (2R,5R,6S,9S,10S,12S)-15,16-epoxy-2-hydroxy-6-O-(β-d-glucopyranosyl)cleroda-3,7,13(16),14-tetraen-17,12-olid-18-oic acid methyl ester was first documented in 2023 (PMID: 37200063). Based on a literature review very few articles have been published on (2R,5R,6S,9S,10S,12S)-15,16-epoxy-2-hydroxy-6-O-(β-d-glucopyranosyl)cleroda-3,7,13(16),14-tetraen-17,12-olid-18-oic acid methyl ester.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305312314022D          

 40 44  0  0  1  0            999 V2000
    2.0329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.0329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6829    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    2.7474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4454    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    3.4618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2704    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.4618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9204    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    2.7474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7454    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0329   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684   -3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -3.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -2.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  6  0  0  0
  5 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 20 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
  3 31  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
 34 35  1  1  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 35 39  1  0  0  0  0
 34 40  1  0  0  0  0
  2 40  1  0  0  0  0
M  END


  Mrv1652305312314022D          

 40 44  0  0  1  0            999 V2000
    2.0329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.0329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6829    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    2.7474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4454    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    3.4618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2704    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.4618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9204    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    2.7474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7454    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0329   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684   -3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -3.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -2.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  6  0  0  0
  5 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 20 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
  3 31  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
 34 35  1  1  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 35 39  1  0  0  0  0
 34 40  1  0  0  0  0
  2 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331669

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@H](O)C=C(C(=O)OC)[C@]1(C)C(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C=C1C(=O)O[C@@H](C[C@@]21C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O12/c1-26-9-16(12-4-5-36-11-12)37-24(34)14(26)8-19(39-25-22(32)21(31)20(30)17(10-28)38-25)27(2)15(23(33)35-3)6-13(29)7-18(26)27/h4-6,8,11,13,16-22,25,28-32H,7,9-10H2,1-3H3/t13-,16-,17-,18-,19?,20-,21+,22-,25+,26+,27-/m0/s1

> <INCHI_KEY>
CGKGCFDWGXCUDW-JHONJMTHSA-N

> <FORMULA>
C27H34O12

> <MOLECULAR_WEIGHT>
550.557

> <EXACT_MASS>
550.205026535

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
55.054785719147254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-6-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,4H,6H,6aH,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylate

> <JCHEM_LOGP>
-0.16690334199999982

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.190347418482784

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208963221017893

> <JCHEM_PKA_STRONGEST_BASIC>
-2.86224207384786

> <JCHEM_POLAR_SURFACE_AREA>
185.35

> <JCHEM_REFRACTIVITY>
131.7265

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-6-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,6H,9H,10H,10aH-naphtho[2,1-c]pyran-7-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-23         0                                  
HETATM    1  O   UNK     0       3.795   1.127   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.565  -0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.105  -0.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.875   1.127   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.415   1.127   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.185   2.461   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.415   3.795   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.875   3.795   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.105   5.128   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.565   5.128   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.795   6.462   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.875   6.462   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.105   7.796   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.415   6.462   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.185   7.796   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.185   5.128   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.725   5.128   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.185  -0.206   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.955   1.127   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.725  -0.206   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.495   1.127   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.725   2.461   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.495   3.795   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.035   1.127   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.495  -1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.725  -2.874   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.495  -4.207   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.185  -2.874   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.415  -1.540   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0       7.645  -0.206   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0       6.875  -1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.645  -2.874   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.105  -2.874   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.565  -2.874   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.795  -4.207   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.421  -5.614   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.277  -6.645   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.943  -5.875   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.263  -4.368   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.795  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    7   17                                                  
CONECT   17   16                                                            
CONECT   18    5   19   20   29                                             
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   18   30   31                                             
CONECT   30   29                                                            
CONECT   31   29    3   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   35                                                       
CONECT   40   34    2                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Value	Source
(2R,5R,6S,9S,10S,12S)-15,16-Epoxy-2-hydroxy-6-O-(β-D-glucopyranosyl)cleroda-3,7,13(16),14-tetraen-17,12-olid-18-Oate methyl ester	Generator

Chemical Formula

C₂₇H₃₄O₁₂

Average Mass

550.5570 Da

Monoisotopic Mass

550.20503 Da

IUPAC Name

methyl (2S,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-6-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,4H,6H,6aH,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@@H](O)C=C(C(=O)OC)[C@]1(C)C(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C=C1C(=O)O[C@@H](C[C@@]21C)C1=COC=C1

InChI Identifier

InChI=1S/C27H34O12/c1-26-9-16(12-4-5-36-11-12)37-24(34)14(26)8-19(39-25-22(32)21(31)20(30)17(10-28)38-25)27(2)15(23(33)35-3)6-13(29)7-18(26)27/h4-6,8,11,13,16-22,25,28-32H,7,9-10H2,1-3H3/t13-,16-,17-,18-,19?,20-,21+,22-,25+,26+,27-/m0/s1

InChI Key

CGKGCFDWGXCUDW-JHONJMTHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400, CD₃OD, simulated)	Not Available	Not Available	Not Available	2024-05-11	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
crispa		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Clerodane diterpenoid
Diterpenoid
Diterpene lactone
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Naphthopyran
Fatty alcohol ester
Alkyl glycoside
Naphthalene
Fatty alcohol
Delta_valerolactone
Fatty acid ester
Delta valerolactone
Fatty acyl
Pyran
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Furan
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	-0.17	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	185.35 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	131.73 m³·mol⁻¹	ChemAxon
Polarizability	55.05 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

Not Available

Showing NP-Card for (2R,5R,6S,9S,10S,12S)-15,16-epoxy-2-hydroxy-6-O-(β-d-glucopyranosyl)cleroda-3,7,13(16),14-tetraen-17,12-olid-18-oic acid methyl ester (NP0331669)

MOL for NP0331669 ((2R,5R,6S,9S,10S,12S)-15,16-epoxy-2-hydroxy-6-O-(β-d-glucopyranosyl)cleroda-3,7,13(16),14-tetraen-17,12-olid-18-oic acid methyl ester)

3D MOL for NP0331669 ((2R,5R,6S,9S,10S,12S)-15,16-epoxy-2-hydroxy-6-O-(β-d-glucopyranosyl)cleroda-3,7,13(16),14-tetraen-17,12-olid-18-oic acid methyl ester)

3D SDF for NP0331669 ((2R,5R,6S,9S,10S,12S)-15,16-epoxy-2-hydroxy-6-O-(β-d-glucopyranosyl)cleroda-3,7,13(16),14-tetraen-17,12-olid-18-oic acid methyl ester)

3D-SDF for NP0331669 ((2R,5R,6S,9S,10S,12S)-15,16-epoxy-2-hydroxy-6-O-(β-d-glucopyranosyl)cleroda-3,7,13(16),14-tetraen-17,12-olid-18-oic acid methyl ester)

PDB for NP0331669 ((2R,5R,6S,9S,10S,12S)-15,16-epoxy-2-hydroxy-6-O-(β-d-glucopyranosyl)cleroda-3,7,13(16),14-tetraen-17,12-olid-18-oic acid methyl ester)

3D PDB for NP0331669 ((2R,5R,6S,9S,10S,12S)-15,16-epoxy-2-hydroxy-6-O-(β-d-glucopyranosyl)cleroda-3,7,13(16),14-tetraen-17,12-olid-18-oic acid methyl ester)

SMILES for NP0331669 ((2R,5R,6S,9S,10S,12S)-15,16-epoxy-2-hydroxy-6-O-(β-d-glucopyranosyl)cleroda-3,7,13(16),14-tetraen-17,12-olid-18-oic acid methyl ester)

INCHI for NP0331669 ((2R,5R,6S,9S,10S,12S)-15,16-epoxy-2-hydroxy-6-O-(β-d-glucopyranosyl)cleroda-3,7,13(16),14-tetraen-17,12-olid-18-oic acid methyl ester)

Structure for NP0331669 ((2R,5R,6S,9S,10S,12S)-15,16-epoxy-2-hydroxy-6-O-(β-d-glucopyranosyl)cleroda-3,7,13(16),14-tetraen-17,12-olid-18-oic acid methyl ester)

3D Structure for NP0331669 ((2R,5R,6S,9S,10S,12S)-15,16-epoxy-2-hydroxy-6-O-(β-d-glucopyranosyl)cleroda-3,7,13(16),14-tetraen-17,12-olid-18-oic acid methyl ester)