NP-MRD: Showing NP-Card for daphniyunnine E (NP0031951)

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Record Information

Version

2.0

Created at

2021-06-19 22:53:28 UTC

Updated at

2021-06-30 00:00:51 UTC

NP-MRD ID

NP0031951

Secondary Accession Numbers

None

Natural Product Identification

Common Name

daphniyunnine E

Provided By

JEOL Database JEOL Logo

Description

Daphniyunnine E belongs to the class of organic compounds known as indolizidines. These are polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen. daphniyunnine E is found in Daphniphyllum paxianum and Daphniphyllum yunnanense. daphniyunnine E was first documented in 2018 (PMID: 29494142). Based on a literature review very few articles have been published on Daphniyunnine E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100533D          

 52 57  0  0  0  0            999 V2000
    2.4058    1.0902   -3.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0901    0.8574   -1.8776 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4033   -0.6060   -1.4948 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7118   -1.0458   -0.2825 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.2831   -0.4777    0.9352 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1296   -0.5621    1.9188 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4482    0.0659    3.2814 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8164    1.5495    3.3141 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6222    2.3676    3.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311    2.2167    2.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4747    2.3746    3.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0089    3.2957    0.9522 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202100533D          

 52 57  0  0  0  0            999 V2000
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    0.1971    1.8923   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2919    0.1220   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -0.6501   -2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -1.8520   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663   -0.3576    2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174   -0.8383    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666   -1.8943    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598    4.6010    3.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089    5.0934    2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 10  1  0  0  0  0
 21 20  1  0  0  0  0
  7  8  1  0  0  0  0
 18 16  1  0  0  0  0
 19 20  1  0  0  0  0
 15 16  1  6  0  0  0
 24 23  1  0  0  0  0
 20  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 21  1  0  0  0  0
 23 11  1  0  0  0  0
 18  2  1  0  0  0  0
 10 11  1  0  0  0  0
  2  3  1  0  0  0  0
 21 15  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  1  0  0  0
  6  7  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
 10  9  2  0  0  0  0
 15 14  1  0  0  0  0
 24  9  1  0  0  0  0
 24 25  2  0  0  0  0
  9  8  1  0  0  0  0
 11 12  1  1  0  0  0
 18 44  1  6  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 20 47  1  1  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  1  0  0  0
  2 29  1  1  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
 12 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031951

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C3=C(C(=O)C1([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])N4C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]5([H])C(=O)[C@@]3(C([H])([H])C2([H])[H])[C@@]1(C([H])([H])[H])[C@@]4([H])C5([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO3/c1-11-9-22-10-12-3-4-13-15(23)8-20(25)5-6-21(17(13)20)18(24)14(11)7-16(22)19(12,21)2/h11-12,14,16,25H,3-10H2,1-2H3/t11-,12-,14-,16-,19-,20+,21+/m1/s1

> <INCHI_KEY>
BASSTWHCAWRGHM-BOSSYYJLSA-N

> <FORMULA>
C21H27NO3

> <MOLECULAR_WEIGHT>
341.451

> <EXACT_MASS>
341.199093733

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.920074333965594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3R,5R,6S,10S,16S)-16-hydroxy-2,6-dimethyl-8-azahexacyclo[11.5.1.1^{1,5}.0^{2,10}.0^{3,8}.0^{16,19}]icos-13(19)-ene-14,20-dione

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.6617352973333341

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.954675870892775

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.916005228353942

> <JCHEM_PKA_STRONGEST_BASIC>
10.093520559329

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
94.33629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,5R,6S,10S,16S)-16-hydroxy-2,6-dimethyl-8-azahexacyclo[11.5.1.1^{1,5}.0^{2,10}.0^{3,8}.0^{16,19}]icos-13(19)-ene-14,20-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 57  0  0  0  0  0  0  0  0999 V2000
    2.4058    1.0902   -3.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0901    0.8574   -1.8776 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4033   -0.6060   -1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118   -1.0458   -0.2825 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831   -0.4777    0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -0.5621    1.9188 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4482    0.0659    3.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8164    1.5495    3.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    2.3676    3.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311    2.2167    2.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5061    3.1086    2.3595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4747    2.3746    3.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0089    3.2957    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149    1.8727    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974    1.3984    0.8778 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5567    1.9606   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    3.0029   -0.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    1.2142   -1.5597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2171   -0.0663   -1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407   -0.8534   -0.2831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1310   -0.1511    1.0753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3656   -0.8409    1.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646    4.2598    3.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    3.5789    3.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326    4.0031    4.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    2.1423   -3.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622    0.4841   -4.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    0.8325   -3.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650    1.5096   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876   -0.7360   -1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   -1.2832   -2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417   -1.0693    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    0.5531    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148   -1.6357    2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080   -0.1229    3.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988   -0.4851    3.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    1.7970    2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081    1.7739    4.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2242    2.9688    3.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170    4.0276    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632    3.5870    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169    1.9403   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227    1.2302    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971    1.8923   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2919    0.1220   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -0.6501   -2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -1.8520   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663   -0.3576    2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174   -0.8383    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666   -1.8943    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598    4.6010    3.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089    5.0934    2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  1  0
 13 14  1  0
 15 10  1  0
 21 20  1  0
  7  8  1  0
 18 16  1  0
 19 20  1  0
 15 16  1  6
 24 23  1  0
 20  4  1  0
  4  5  1  0
  5  6  1  0
  6 21  1  0
 23 11  1  0
 18  2  1  0
 10 11  1  0
  2  3  1  0
 21 15  1  0
 16 17  2  0
 18 19  1  0
 21 22  1  1
  6  7  1  0
  2  1  1  0
  3  4  1  0
 10  9  2  0
 15 14  1  0
 24  9  1  0
 24 25  2  0
  9  8  1  0
 11 12  1  1
 18 44  1  6
 19 45  1  0
 19 46  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 23 51  1  0
 23 52  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 20 47  1  1
  5 32  1  0
  5 33  1  0
  6 34  1  1
  2 29  1  1
  3 30  1  0
  3 31  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 12 39  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.406   1.090  -3.357  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.090   0.857  -1.878  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.403  -0.606  -1.495  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.712  -1.046  -0.283  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.283  -0.478   0.935  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.130  -0.562   1.919  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.448   0.066   3.281  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.816   1.550   3.314  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.622   2.368   3.063  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.331   2.217   2.145  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.506   3.109   2.360  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.475   2.375   3.106  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.009   3.296   0.952  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.815   1.873   0.373  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.397   1.398   0.878  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.557   1.961  -0.213  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.198   3.003  -0.052  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.617   1.214  -1.560  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.217  -0.066  -1.506  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.241  -0.853  -0.283  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.131  -0.151   1.075  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.366  -0.841   1.697  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.965   4.260   3.178  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.225   3.579   3.815  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.833   4.003   4.787  0.00  0.00           O+0
HETATM   26  H   UNK     0       2.258   2.142  -3.623  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.762   0.484  -4.003  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.447   0.833  -3.576  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.765   1.510  -1.309  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.488  -0.736  -1.383  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.123  -1.283  -2.313  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.142  -1.069   1.271  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.619   0.553   0.800  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.015  -1.636   2.148  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.608  -0.123   3.963  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.299  -0.485   3.706  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.615   1.797   2.609  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.208   1.774   4.314  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.224   2.969   3.284  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.417   4.028   0.390  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.063   3.587   0.908  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.917   1.940  -0.713  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.623   1.230   0.737  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.197   1.892  -2.312  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.292   0.122  -1.459  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.079  -0.650  -2.425  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.212  -1.852  -0.324  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.666  -0.358   2.632  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.217  -0.838   1.010  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.167  -1.894   1.927  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.660   4.601   3.949  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.609   5.093   2.565  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2   18    3    1   29                                             
CONECT    3    2    4   30   31                                             
CONECT    4   20    5    3                                                  
CONECT    5    4    6   32   33                                             
CONECT    6    5   21    7   34                                             
CONECT    7    8    6   35   36                                             
CONECT    8    7    9   37   38                                             
CONECT    9   10   24    8                                                  
CONECT   10   15   11    9                                                  
CONECT   11   13   23   10   12                                             
CONECT   12   11   39                                                       
CONECT   13   11   14   40   41                                             
CONECT   14   13   15   42   43                                             
CONECT   15   10   16   21   14                                             
CONECT   16   18   15   17                                                  
CONECT   17   16                                                            
CONECT   18   16    2   19   44                                             
CONECT   19   20   18   45   46                                             
CONECT   20   21   19    4   47                                             
CONECT   21   20    6   15   22                                             
CONECT   22   21   48   49   50                                             
CONECT   23   24   11   51   52                                             
CONECT   24   23    9   25                                                  
CONECT   25   24                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   14                                                            
CONECT   43   14                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   22                                                            
CONECT   49   22                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   23                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

RDKit          3D

52 57  0  0  0  0  0  0  0  0999 V2000
    2.4058    1.0902   -3.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0901    0.8574   -1.8776 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4033   -0.6060   -1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118   -1.0458   -0.2825 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831   -0.4777    0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -0.5621    1.9188 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4482    0.0659    3.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8164    1.5495    3.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    2.3676    3.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311    2.2167    2.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5061    3.1086    2.3595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4747    2.3746    3.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0089    3.2957    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149    1.8727    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974    1.3984    0.8778 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5567    1.9606   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    3.0029   -0.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    1.2142   -1.5597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2171   -0.0663   -1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407   -0.8534   -0.2831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1310   -0.1511    1.0753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3656   -0.8409    1.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646    4.2598    3.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    3.5789    3.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326    4.0031    4.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    2.1423   -3.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622    0.4841   -4.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    0.8325   -3.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650    1.5096   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876   -0.7360   -1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   -1.2832   -2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417   -1.0693    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    0.5531    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148   -1.6357    2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080   -0.1229    3.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988   -0.4851    3.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    1.7970    2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081    1.7739    4.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2242    2.9688    3.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170    4.0276    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632    3.5870    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169    1.9403   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227    1.2302    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971    1.8923   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2919    0.1220   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -0.6501   -2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -1.8520   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663   -0.3576    2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174   -0.8383    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666   -1.8943    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598    4.6010    3.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089    5.0934    2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  1  0
 13 14  1  0
 15 10  1  0
 21 20  1  0
  7  8  1  0
 18 16  1  0
 19 20  1  0
 15 16  1  6
 24 23  1  0
 20  4  1  0
  4  5  1  0
  5  6  1  0
  6 21  1  0
 23 11  1  0
 18  2  1  0
 10 11  1  0
  2  3  1  0
 21 15  1  0
 16 17  2  0
 18 19  1  0
 21 22  1  1
  6  7  1  0
  2  1  1  0
  3  4  1  0
 10  9  2  0
 15 14  1  0
 24  9  1  0
 24 25  2  0
  9  8  1  0
 11 12  1  1
 18 44  1  6
 19 45  1  0
 19 46  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 23 51  1  0
 23 52  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 20 47  1  1
  5 32  1  0
  5 33  1  0
  6 34  1  1
  2 29  1  1
  3 30  1  0
  3 31  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 12 39  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₇NO₃

Average Mass

341.4510 Da

Monoisotopic Mass

341.19909 Da

IUPAC Name

(1S,2S,3R,5R,6S,10S,16S)-16-hydroxy-2,6-dimethyl-8-azahexacyclo[11.5.1.1^{1,5}.0^{2,10}.0^{3,8}.0^{16,19}]icos-13(19)-ene-14,20-dione

Traditional Name

(1S,2S,3R,5R,6S,10S,16S)-16-hydroxy-2,6-dimethyl-8-azahexacyclo[11.5.1.1^{1,5}.0^{2,10}.0^{3,8}.0^{16,19}]icos-13(19)-ene-14,20-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@]12C3=C(C(=O)C1([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])N4C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]5([H])C(=O)[C@@]3(C([H])([H])C2([H])[H])[C@@]1(C([H])([H])[H])[C@@]4([H])C5([H])[H]

InChI Identifier

InChI=1S/C21H27NO3/c1-11-9-22-10-12-3-4-13-15(23)8-20(25)5-6-21(17(13)20)18(24)14(11)7-16(22)19(12,21)2/h11-12,14,16,25H,3-10H2,1-2H3/t11-,12-,14-,16-,19-,20+,21+/m1/s1

InChI Key

BASSTWHCAWRGHM-BOSSYYJLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃(C), CDCl₃ + 5% CD₃OD(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃(C), CDCl₃ + 5% CD₃OD(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃(C), CDCl₃ + 5% CD₃OD(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃(C), CDCl₃ + 5% CD₃OD(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃(C), CDCl₃ + 5% CD₃OD(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃(C), CDCl₃ + 5% CD₃OD(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃(C), CDCl₃ + 5% CD₃OD(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃(C), CDCl₃ + 5% CD₃OD(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃(C), CDCl₃ + 5% CD₃OD(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃(C), CDCl₃ + 5% CD₃OD(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃(C), CDCl₃ + 5% CD₃OD(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃(C), CDCl₃ + 5% CD₃OD(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃(C), CDCl₃ + 5% CD₃OD(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃(C), CDCl₃ + 5% CD₃OD(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃(C), CDCl₃ + 5% CD₃OD(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃(C), CDCl₃ + 5% CD₃OD(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃(C), CDCl₃ + 5% CD₃OD(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃(C), CDCl₃ + 5% CD₃OD(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃(C), CDCl₃ + 5% CD₃OD(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃(C), CDCl₃ + 5% CD₃OD(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Daphniphyllum paxianum	LOTUS Database	35616633
Daphniphyllum yunnanense	JEOL database	Zhang, H., et al, J. Nat. Prod. 69, 553 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolizidines. These are polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indolizidines

Sub Class

Not Available

Direct Parent

Indolizidines

Alternative Parents

Substituents

Indole or derivatives
Indolizidine
Piperidine
N-alkylpyrrolidine
Cyclic alcohol
Pyrrolidine
Tertiary alcohol
Tertiary aliphatic amine
Tertiary amine
Ketone
Azacycle
Amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.74	ALOGPS
logP	1.66	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	13.92	ChemAxon
pKa (Strongest Basic)	10.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.61 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	94.34 m³·mol⁻¹	ChemAxon
Polarizability	36.92 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

9712211

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11537430

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang W, Ding M, Li J, Guo Z, Lu M, Chen Y, Liu L, Shen YH, Li A: Total Synthesis of Hybridaphniphylline B. J Am Chem Soc. 2018 Mar 28;140(12):4227-4231. doi: 10.1021/jacs.8b01681. Epub 2018 Mar 20. [PubMed:29494142 ]
Zhang, H., et al. (2006). Zhang, H., et al, J. Nat. Prod. 69, 553 (2006). J. Nat. Prod..

Showing NP-Card for daphniyunnine E (NP0031951)

MOL for NP0031951 (daphniyunnine E)

3D MOL for NP0031951 (daphniyunnine E)

3D SDF for NP0031951 (daphniyunnine E)

3D-SDF for NP0031951 (daphniyunnine E)

PDB for NP0031951 (daphniyunnine E)

3D PDB for NP0031951 (daphniyunnine E)

SMILES for NP0031951 (daphniyunnine E)

INCHI for NP0031951 (daphniyunnine E)

Structure for NP0031951 (daphniyunnine E)

3D Structure for NP0031951 (daphniyunnine E)