NP-MRD: Showing NP-Card for Venudelphine (NP0067305)

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Record Information

Version

2.0

Created at

2022-04-28 11:53:28 UTC

Updated at

2022-04-28 11:53:28 UTC

NP-MRD ID

NP0067305

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Venudelphine

Description

(1S,2S,3S,5R,8R,9S,10R,11S,14R,16S,17R,18R)-2,3-bis(acetyloxy)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]Nonadecan-10-yl acetate belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12. Venudelphine is found in Delphinium venulosm and Delphinium venulosum. Based on a literature review very few articles have been published on (1S,2S,3S,5R,8R,9S,10R,11S,14R,16S,17R,18R)-2,3-bis(acetyloxy)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]Nonadecan-10-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282213532D          

 33 39  0  0  1  0            999 V2000
    3.1131    1.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970    2.0196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    1.4170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6257    1.1561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1376    0.7380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8077    1.2147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9887    2.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566    2.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644    2.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370    2.1885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1749    2.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668    2.2733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0619    1.2235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7964    0.9586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8073    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965   -0.3390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1418   -1.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778   -1.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   -2.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686   -1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    0.0285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2563    0.8676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5444    1.6337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3602    1.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739   -0.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467   -1.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948   -1.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -1.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    0.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859   -0.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717   -1.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124   -0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
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 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  3  1  6  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  6  0  0  0
  6 24  1  1  0  0  0
 21 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 14 29  1  1  0  0  0
  5 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END

     RDKit          3D

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    2.5492   -0.4170    0.7432 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0350   -1.5624    1.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -2.0222    2.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501   -3.2385    3.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -1.3377    3.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670   -0.6455   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790   -0.7266   -1.7297 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2217   -0.6280   -2.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368   -2.0079   -1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   -1.5839   -1.7812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936   -0.9204   -0.5107 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.6110    1.2918   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7919   -1.6404   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23  6  1  0
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  4  5  1  6
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 31  1  0
 31 32  1  0
 32 33  1  0
 33  8  1  0
  8 24  1  0
 24 25  1  0
 25 26  1  0
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  7 20  1  0
 24 23  1  0
  7  6  1  0
 33  4  1  0
 25  4  1  0
 26 31  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 14 46  1  1
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 19 51  1  0
 21 52  1  0
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 21 54  1  0
 22 55  1  0
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 29 61  1  0
 29 62  1  0
  7 41  1  6
  9 42  1  1
 12 43  1  0
 12 44  1  0
 12 45  1  0
M  END


  Mrv1652304282213532D          

 33 39  0  0  1  0            999 V2000
    3.1131    1.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970    2.0196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    1.4170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6257    1.1561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1376    0.7380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8077    1.2147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9887    2.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566    2.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0619    1.2235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7964    0.9586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8073    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1418   -1.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778   -1.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   -2.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686   -1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    0.0285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2563    0.8676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5444    1.6337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3602    1.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739   -0.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467   -1.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948   -1.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1859   -0.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717   -1.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124   -0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  6  0  0  0
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 12  2  1  6  0  0  0
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 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22  3  1  6  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  6  0  0  0
  6 24  1  1  0  0  0
 21 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 14 29  1  1  0  0  0
  5 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0067305

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@@]2(C)CN3[C@H]4C[C@]56CC(=C)[C@@H]7C[C@H]5[C@@]([C@H]3[C@H]6[C@@H]7OC(C)=O)([C@@H]24)[C@@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H33NO6/c1-11-7-25-8-16-21-24(5)9-17(31-12(2)28)23(33-14(4)30)26(21)18(25)6-15(11)20(32-13(3)29)19(25)22(26)27(16)10-24/h15-23H,1,6-10H2,2-5H3/t15-,16-,17-,18+,19+,20+,21+,22+,23+,24-,25+,26-/m0/s1

> <INCHI_KEY>
ONGMZTSYFJPFMP-LTPFZCTGSA-N

> <FORMULA>
C26H33NO6

> <MOLECULAR_WEIGHT>
455.551

> <EXACT_MASS>
455.230787787

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
48.265748425501116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3S,5R,8R,9S,10R,11S,14R,16S,17R,18R)-2,3-bis(acetyloxy)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-10-yl acetate

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
0.7488235619999989

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.51592656244075

> <JCHEM_POLAR_SURFACE_AREA>
82.13999999999999

> <JCHEM_REFRACTIVITY>
115.62689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,5R,8R,9S,10R,11S,14R,16S,17R,18R)-2,3-bis(acetyloxy)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-10-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       5.811   3.245   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.288   3.770   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.753   2.645   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.168   2.158   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.257   1.378   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.508   2.268   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.846   3.788   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.279   4.351   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.494   4.721   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.002   4.085   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.193   5.192   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.485   4.244   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.849   2.284   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.220   1.789   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.240   0.212   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.914  -0.633   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.998  -2.170   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.372  -2.866   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.456  -4.404   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.661  -2.024   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.518   0.053   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.345   1.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.016   3.050   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.672   3.582   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.258  -0.832   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.394  -2.366   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.790  -3.015   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.133  -3.250   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.733   1.504   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.347  -0.160   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.724  -0.850   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.814  -2.388   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.010  -0.003   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6   30                                                  
CONECT    6    5    7   24                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    4   11   23                                             
CONECT   11   10   12                                                       
CONECT   12   11    2   13                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13    1   15   29                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   25                                                  
CONECT   22   21    3   13   23                                             
CONECT   23   22   10   24                                                  
CONECT   24   23    6                                                       
CONECT   25   21   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   14                                                            
CONECT   30    5   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   78    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,3S,5R,8R,9S,10R,11S,14R,16S,17R,18R)-2,3-Bis(acetyloxy)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0,.0,.0,.0,.0,]nonadecan-10-yl acetic acid	Generator

Chemical Formula

C₂₆H₃₃NO₆

Average Mass

455.5510 Da

Monoisotopic Mass

455.23079 Da

IUPAC Name

(1S,2S,3S,5R,8R,9S,10R,11S,14R,16S,17R,18R)-2,3-bis(acetyloxy)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-10-yl acetate

Traditional Name

(1S,2S,3S,5R,8R,9S,10R,11S,14R,16S,17R,18R)-2,3-bis(acetyloxy)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-10-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@@]2(C)CN3[C@H]4C[C@]56CC(=C)[C@@H]7C[C@H]5[C@@]([C@H]3[C@H]6[C@@H]7OC(C)=O)([C@@H]24)[C@@H]1OC(C)=O

InChI Identifier

InChI=1S/C26H33NO6/c1-11-7-25-8-16-21-24(5)9-17(31-12(2)28)23(33-14(4)30)26(21)18(25)6-15(11)20(32-13(3)29)19(25)22(26)27(16)10-24/h15-23H,1,6-10H2,2-5H3/t15-,16-,17-,18+,19+,20+,21+,22+,23+,24-,25+,26-/m0/s1

InChI Key

ONGMZTSYFJPFMP-LTPFZCTGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Delphinium venulosm	Plant	KNApSAcK
Delphinium venulosum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Atisane diterpenoids

Alternative Parents

Substituents

Atisane diterpenoid
Quinolizidine
Azaspirodecane
Alkaloid or derivatives
Tricarboxylic acid or derivatives
Isoindole or derivatives
Isoindoline
Indolizidine
Indole or derivatives
Azepane
N-alkylpyrrolidine
Piperidine
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	1.61	ALOGPS
logP	0.75	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	9.52	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	82.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	115.63 m³·mol⁻¹	ChemAxon
Polarizability	48.27 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

163067960

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Venudelphine (NP0067305)

MOL for NP0067305 (Venudelphine)

3D MOL for NP0067305 (Venudelphine)

3D SDF for NP0067305 (Venudelphine)

3D-SDF for NP0067305 (Venudelphine)

PDB for NP0067305 (Venudelphine)

3D PDB for NP0067305 (Venudelphine)

SMILES for NP0067305 (Venudelphine)

INCHI for NP0067305 (Venudelphine)

Structure for NP0067305 (Venudelphine)

3D Structure for NP0067305 (Venudelphine)