NP-MRD: Showing NP-Card for Pyranodelphinin A (NP0336267)

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Record Information

Version

2.0

Created at

2024-09-11 05:28:01 UTC

Updated at

2024-09-11 05:28:02 UTC

NP-MRD ID

NP0336267

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pyranodelphinin A

Description

Based on a literature review very few articles have been published on Pyranodelphinin A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262308002D          

 46 51  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
 10  2  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 21 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 11  1  0  0  0  0
 28 13  1  0  0  0  0
 28 27  2  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 12  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40 26  1  0  0  0  0
 41  8  1  0  0  0  0
 41 29  1  0  0  0  0
 42  9  1  0  0  0  0
 42 16  2  0  0  0  0
 43 10  1  0  0  0  0
 43 29  1  0  0  0  0
 44 17  1  0  0  0  0
 44 27  1  0  0  0  0
 45 18  1  0  0  0  0
 45 30  1  0  0  0  0
 46 28  1  0  0  0  0
 46 30  1  0  0  0  0
M  CHG  1  42   1
M  END


  Mrv2104 05262308002D          

 46 51  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
 10  2  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 21 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 11  1  0  0  0  0
 28 13  1  0  0  0  0
 28 27  2  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 12  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40 26  1  0  0  0  0
 41  8  1  0  0  0  0
 41 29  1  0  0  0  0
 42  9  1  0  0  0  0
 42 16  2  0  0  0  0
 43 10  1  0  0  0  0
 43 29  1  0  0  0  0
 44 17  1  0  0  0  0
 44 27  1  0  0  0  0
 45 18  1  0  0  0  0
 45 30  1  0  0  0  0
 46 28  1  0  0  0  0
 46 30  1  0  0  0  0
M  CHG  1  42   1
M  END
> <DATABASE_ID>
NP0336267

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC5=[O+]C(C)=CC3=C45)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C30H32O16/c1-9-3-13-19-16(42-9)6-12(31)7-17(19)44-27(11-4-14(32)21(35)15(33)5-11)28(13)46-30-26(40)24(38)22(36)18(45-30)8-41-29-25(39)23(37)20(34)10(2)43-29/h3-7,10,18,20,22-26,29-30,34,36-40H,8H2,1-2H3,(H3-,31,32,33,35)/p+1

> <INCHI_KEY>
WHYNSYVOUJQHTR-UHFFFAOYNA-O

> <FORMULA>
C30H33O16

> <MOLECULAR_WEIGHT>
649.577

> <EXACT_MASS>
649.176311403

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
62.78283757750776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-3-methyl-6-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-7-(3,4,5-trihydroxyphenyl)-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1,3,5(13),6,9,11-hexaen-2-ylium

> <JCHEM_LOGP>
-2.0594

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.965880728834261

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.866842587813608

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676496932449043

> <JCHEM_POLAR_SURFACE_AREA>
261.5899999999999

> <JCHEM_REFRACTIVITY>
162.9924000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-3-methyl-6-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-7-(3,4,5-trihydroxyphenyl)-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1,3,5(13),6,9,11-hexaen-2-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+1
HETATM   43  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    9   13                                                       
CONECT    4   11   14                                                       
CONECT    5   11   15                                                       
CONECT    6   12   16                                                       
CONECT    7   12   17                                                       
CONECT    8   18   41                                                       
CONECT    9    1    3   42                                                  
CONECT   10    2   20   43                                                  
CONECT   11    4    5   27                                                  
CONECT   12    6    7   31                                                  
CONECT   13    3   19   28                                                  
CONECT   14    4   21   32                                                  
CONECT   15    5   21   33                                                  
CONECT   16    6   19   42                                                  
CONECT   17    7   19   44                                                  
CONECT   18    8   22   45                                                  
CONECT   19   13   16   17                                                  
CONECT   20   10   23   34                                                  
CONECT   21   14   15   35                                                  
CONECT   22   18   24   36                                                  
CONECT   23   20   25   37                                                  
CONECT   24   22   26   38                                                  
CONECT   25   23   29   39                                                  
CONECT   26   24   30   40                                                  
CONECT   27   11   28   44                                                  
CONECT   28   13   27   46                                                  
CONECT   29   25   41   43                                                  
CONECT   30   26   45   46                                                  
CONECT   31   12                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   20                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
CONECT   39   25                                                            
CONECT   40   26                                                            
CONECT   41    8   29                                                       
CONECT   42    9   16                                                       
CONECT   43   10   29                                                       
CONECT   44   17   27                                                       
CONECT   45   18   30                                                       
CONECT   46   28   30                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₃O₁₆

Average Mass

649.5770 Da

Monoisotopic Mass

649.17631 Da

IUPAC Name

11-hydroxy-3-methyl-6-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-7-(3,4,5-trihydroxyphenyl)-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1,3,5(13),6,9,11-hexaen-2-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC5=[O+]C(C)=CC3=C45)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1/C30H32O16/c1-9-3-13-19-16(42-9)6-12(31)7-17(19)44-27(11-4-14(32)21(35)15(33)5-11)28(13)46-30-26(40)24(38)22(36)18(45-30)8-41-29-25(39)23(37)20(34)10(2)43-29/h3-7,10,18,20,22-26,29-30,34,36-40H,8H2,1-2H3,(H3-,31,32,33,35)/p+1

InChI Key

WHYNSYVOUJQHTR-UHFFFAOYNA-O

Experimental Spectra

Not Available

Predicted Spectra

Not Available

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)	4.87	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	261.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	162.99 m³·mol⁻¹	ChemAxon
Polarizability	62.78 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

Not Available

Showing NP-Card for Pyranodelphinin A (NP0336267)

MOL for NP0336267 (Pyranodelphinin A)

3D MOL for NP0336267 (Pyranodelphinin A)

3D SDF for NP0336267 (Pyranodelphinin A)

3D-SDF for NP0336267 (Pyranodelphinin A)

PDB for NP0336267 (Pyranodelphinin A)

3D PDB for NP0336267 (Pyranodelphinin A)

SMILES for NP0336267 (Pyranodelphinin A)

INCHI for NP0336267 (Pyranodelphinin A)

Structure for NP0336267 (Pyranodelphinin A)

3D Structure for NP0336267 (Pyranodelphinin A)