NP-MRD: Showing NP-Card for vilmorrianone (NP0310592)

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Record Information

Version

2.0

Created at

2022-09-11 06:00:59 UTC

Updated at

2022-09-11 06:00:59 UTC

NP-MRD ID

NP0310592

Secondary Accession Numbers

None

Natural Product Identification

Common Name

vilmorrianone

Description

Vilmorrianone 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. vilmorrianone is found in Aconitum vilmorinianum and Delphinium denudatum. vilmorrianone was first documented in 2022 (PMID: 35620478). Based on a literature review very few articles have been published on Vilmorrianone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112208012D          

 29 34  0  0  1  0            999 V2000
   -1.0295    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2132    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    0.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    0.6604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7590    1.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    2.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103    1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936    2.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971    0.6427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4296   -0.2751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8815   -0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -0.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4789    0.2989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1421    0.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987    0.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5619    0.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921   -0.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103   -0.0155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8708    0.2213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9476    0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054   -0.3368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8133   -0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180   -1.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320   -0.3128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2022   -0.7150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5527   -1.4900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -2.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029   -1.1277    0.0000 C   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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 19 18  1  1  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  6  0  0  0
 22 21  1  1  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 23  1  1  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 10 29  1  0  0  0  0
M  END

     RDKit          3D

 56 61  0  0  0  0  0  0  0  0999 V2000
   -4.4737    2.7223   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446    1.7364   -0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644    0.5896   -1.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009   -0.0537   -1.0781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6367   -1.1064   -1.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836   -1.5502   -2.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -1.6552   -1.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238   -2.8150   -2.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224   -0.8077   -1.1628 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7195   -1.6815   -0.4042 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3221   -2.7232   -1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7810   -0.8204    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582    0.6239    0.0490 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2925    1.4735    0.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319    2.5119    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9064    3.3983    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156    2.6659   -0.9798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    0.8699    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    0.0271   -0.1262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0093    0.9615   -0.7610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4478    1.9243    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333    1.7277    0.6343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0036    0.3121    1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315    0.0929    2.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701   -0.6892    0.3074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8116   -0.8266    0.7691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4507   -2.2137    0.5432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   -3.1475    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9524   -2.4660    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949    2.7213   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6778    3.5560   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    0.9725   -2.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1643   -0.1773   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -0.2215   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009   -2.8117   -1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844   -3.7192   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -2.3656   -2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294   -1.0130   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -1.0456    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510    0.9899   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4459    2.8593    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2549    4.1982    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5940    3.9070    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    1.9732    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815    0.6619    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    1.4357   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431    2.9915    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305    1.7651    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767    2.4587    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736   -1.6630    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -0.5319    1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7016   -3.9574    1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716   -3.7027    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012   -2.6476    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574   -2.1630    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -3.5520    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
 27 29  1  0
 29 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 18  1  0
 19 18  1  1
 19 26  1  0
 26 25  1  0
 25 23  1  0
 23 24  2  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  4  5  1  6
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 26 27  1  0
  4 25  1  0
  9 10  1  0
 20 19  1  0
  9 19  1  0
  2 22  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
 29 55  1  0
 29 56  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  6
 18 44  1  0
 18 45  1  0
 26 51  1  1
 25 50  1  6
 22 49  1  1
 21 47  1  0
 21 48  1  0
 20 46  1  6
  3 32  1  0
  3 33  1  0
  1 30  1  0
  1 31  1  0
  9 34  1  6
 16 41  1  0
 16 42  1  0
 16 43  1  0
M  END


  Mrv1652309112208012D          

 29 34  0  0  1  0            999 V2000
   -1.0295    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2132    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    0.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    0.6604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7590    1.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    2.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103    1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936    2.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971    0.6427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4296   -0.2751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8815   -0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -0.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4789    0.2989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1421    0.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987    0.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5619    0.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921   -0.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103   -0.0155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8708    0.2213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9476    0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054   -0.3368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8133   -0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180   -1.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320   -0.3128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2022   -0.7150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5527   -1.4900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -2.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029   -1.1277    0.0000 C   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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 19 18  1  1  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  6  0  0  0
 22 21  1  1  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 23  1  1  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0310592

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C[C@]2(C)C[C@@H](C[C@@]34[C@H]1[C@H]1C(=O)[C@H]5C[C@@H]3[C@@]1(CC5=C)C(=O)C(=O)[C@H]24)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H27NO5/c1-10-6-22-14-5-13(10)16(26)15(22)19-23(14)8-12(29-11(2)25)7-21(3,9-24(19)4)18(23)17(27)20(22)28/h12-15,18-19H,1,5-9H2,2-4H3/t12-,13-,14+,15+,18+,19+,21-,22+,23+/m0/s1

> <INCHI_KEY>
MCKIOPXSFPCTTR-NGELOBKFSA-N

> <FORMULA>
C23H27NO5

> <MOLECULAR_WEIGHT>
397.471

> <EXACT_MASS>
397.188922973

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.159929268218164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5R,8R,9S,11S,14R,17R,18S)-5,7-dimethyl-12-methylidene-10,15,16-trioxo-7-azahexacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{9,14}.0^{14,18}]nonadecan-3-yl acetate

> <JCHEM_LOGP>
1.686969878666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.643372651758582

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.168809734241353

> <JCHEM_PKA_STRONGEST_BASIC>
7.950016861885289

> <JCHEM_POLAR_SURFACE_AREA>
80.75

> <JCHEM_REFRACTIVITY>
103.37179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,8R,9S,11S,14R,17R,18S)-5,7-dimethyl-12-methylidene-10,15,16-trioxo-7-azahexacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{9,14}.0^{14,18}]nonadecan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.922   0.963   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.398   0.740   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.748   1.833   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.278   1.233   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.283   2.519   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.607   3.902   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.873   2.523   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.588   3.887   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.781   1.200   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.402  -0.514   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.245  -1.802   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.947  -0.931   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.361   0.558   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.599   1.474   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.011   0.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.249   1.776   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.185  -0.670   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.769   0.599   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.059  -0.029   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.492   0.413   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.769   0.125   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.384  -0.629   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.518  -1.711   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.527  -3.251   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.673  -0.584   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.111  -1.335   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       4.765  -2.781   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       4.240  -4.229   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.166  -2.105   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20   25                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   19                                                  
CONECT   10    9   11   12   29                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19                                                       
CONECT   19   18    9   20   26                                             
CONECT   20   19    4   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21    2   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    4   26                                                  
CONECT   26   25   19   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   10                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₇NO₅

Average Mass

397.4710 Da

Monoisotopic Mass

397.18892 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CN1C[C@]2(C)C[C@@H](C[C@@]34[C@H]1[C@H]1C(=O)[C@H]5C[C@@H]3[C@@]1(CC5=C)C(=O)C(=O)[C@H]24)OC(C)=O

InChI Identifier

InChI=1S/C23H27NO5/c1-10-6-22-14-5-13(10)16(26)15(22)19-23(14)8-12(29-11(2)25)7-21(3,9-24(19)4)18(23)17(27)20(22)28/h12-15,18-19H,1,5-9H2,2-4H3/t12-,13-,14+,15+,18+,19+,21-,22+,23+/m0/s1

InChI Key

MCKIOPXSFPCTTR-NGELOBKFSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Aconitum vilmorinianum	LOTUS Database	35616633
Delphinium denudatum	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
Isoquinolone
Alkaloid or derivatives
Piperidine
Amino acid or derivatives
Carboxylic acid ester
Ketone
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

diterpene alkaloid (CHEBI:66358 )

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00029222

Chemspider ID

23339359

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44566629

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kumar A, Sharma M, Richardson CD, Kelvin DJ: Potential of Natural Alkaloids From Jadwar (Delphinium denudatum) as Inhibitors Against Main Protease of COVID-19: A Molecular Modeling Approach. Front Mol Biosci. 2022 May 10;9:898874. doi: 10.3389/fmolb.2022.898874. eCollection 2022. [PubMed:35620478 ]
LOTUS database [Link]

Showing NP-Card for vilmorrianone (NP0310592)

MOL for NP0310592 (vilmorrianone)

3D MOL for NP0310592 (vilmorrianone)

3D SDF for NP0310592 (vilmorrianone)

3D-SDF for NP0310592 (vilmorrianone)

PDB for NP0310592 (vilmorrianone)

3D PDB for NP0310592 (vilmorrianone)

SMILES for NP0310592 (vilmorrianone)

INCHI for NP0310592 (vilmorrianone)

Structure for NP0310592 (vilmorrianone)

3D Structure for NP0310592 (vilmorrianone)