NP-MRD: Showing NP-Card for Bullatine A (NP0138901)

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Record Information

Version

1.0

Created at

2022-06-29 19:22:22 UTC

Updated at

2022-06-29 19:22:22 UTC

NP-MRD ID

NP0138901

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bullatine A

Description

Bullatine A 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. It was first documented in 2013 (PMID: 24791539). Based on a literature review a significant number of articles have been published on Bullatine A (PMID: 31525720) (PMID: 27019554) (PMID: 31711232) (PMID: 27989510) (PMID: 27577933) (PMID: 28905582).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221222D          

 25 30  0  0  1  0            999 V2000
    5.6234    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    1.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137    0.6391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4485    0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6941   -0.2719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1092   -1.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7335   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8838   -1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128   -1.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222   -0.6284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0322   -0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127   -0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460   -1.4309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9919   -2.1775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1588   -2.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -1.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312   -1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369   -1.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362   -0.8340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3910   -0.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266   -2.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4529    0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
  3 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  1  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  1  0  0  0
 16 24  1  1  0  0  0
  5 25  1  1  0  0  0
M  END

     RDKit          3D

 58 63  0  0  0  0  0  0  0  0999 V2000
    4.2858    1.0031    1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    0.5228    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410   -0.9463    0.3495 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2824   -1.0485   -1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894   -0.4385   -1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841    0.4330   -0.5819 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5019    1.4111   -0.1800 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1185    1.9373   -1.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    1.0696   -0.9139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7358    0.0318   -1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323   -1.0205   -0.6231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3792   -0.4721    0.6774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0388   -0.9640    1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7517   -2.2790    1.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115   -2.0818    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488   -1.0840   -0.3924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0221   -1.6515   -1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    0.2834   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530    1.2716    0.3292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850    2.6140    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061    3.5542    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925    1.0234    0.3871 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0804   -0.3029    0.7173 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9833   -1.4499    0.8788 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5898   -2.6305    0.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9669    0.3859    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    2.0778    1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764   -1.5017    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649   -0.4313   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747   -2.0614   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355    0.2388   -2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -1.2375   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164    2.1789    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553    2.9220   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273    2.0232   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094   -0.2778   -2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797    0.5893   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -2.0117   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -0.2373    2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486   -1.1344    2.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183   -2.5313    2.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0424   -3.0996    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475   -1.6915    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631   -3.0901    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675   -2.2139   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979   -0.8754   -2.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309   -2.4175   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7561    0.1862    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4850    0.6616   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4017    2.8993    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    2.8483   -1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957    3.5372    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174    4.5895    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707    3.4593    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433    1.6074    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709    0.3944    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860   -1.6262    1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -2.9463   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 16  1  0
 16 17  1  6
 16 15  1  0
 15 14  1  0
 14 13  1  0
 12 13  1  1
 12 22  1  0
 22  9  1  0
  9 10  1  0
 10 11  1  0
  9  6  1  0
  6  5  1  6
  5  4  1  0
  4  3  1  0
  3 24  1  0
 24 25  1  0
 24 23  1  0
  3  2  1  0
  2  1  2  3
  2  7  1  0
  7  8  1  0
 22 19  1  0
 23  6  1  0
 11 16  1  0
  7  6  1  0
 11 12  1  0
 23 12  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 20 50  1  0
 20 51  1  0
 18 48  1  0
 18 49  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 15 43  1  0
 15 44  1  0
 14 41  1  0
 14 42  1  0
 13 39  1  0
 13 40  1  0
 22 55  1  1
  9 35  1  6
 10 36  1  0
 10 37  1  0
 11 38  1  6
  5 31  1  0
  5 32  1  0
  4 29  1  0
  4 30  1  0
  3 28  1  1
 24 57  1  1
 25 58  1  0
 23 56  1  1
  1 26  1  0
  1 27  1  0
  7 33  1  1
  8 34  1  0
M  END


  Mrv1652306292221222D          

 25 30  0  0  1  0            999 V2000
    5.6234    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    1.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137    0.6391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4485    0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6941   -0.2719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1092   -1.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7335   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8838   -1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128   -1.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222   -0.6284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0322   -0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127   -0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460   -1.4309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9919   -2.1775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1588   -2.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -1.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312   -1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369   -1.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362   -0.8340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3910   -0.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266   -2.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4529    0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
  3 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  1  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  1  0  0  0
 16 24  1  1  0  0  0
  5 25  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0138901

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(C)CCCC34C1C(C[C@H]23)C12CCC([C@H](O)[C@H]41)C(=C)[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13?,14?,15-,16+,17+,18?,19-,20+,21?,22?/m1/s1

> <INCHI_KEY>
OVXLNQAYPUEDSI-LVIQKLEBSA-N

> <FORMULA>
C22H33NO2

> <MOLECULAR_WEIGHT>
343.511

> <EXACT_MASS>
343.251129307

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
39.911364451874775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R,11R,14S,15R,16R)-7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.2^{10,13}.0^{1,8}.0^{5,16}.0^{10,15}]nonadecane-11,14-diol

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.8396510840000007

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.723262790973184

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.99438504600063

> <JCHEM_PKA_STRONGEST_BASIC>
10.103615700047186

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
98.09609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,11R,14S,15R,16R)-7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.2^{10,13}.0^{1,8}.0^{5,16}.0^{10,15}]nonadecane-11,14-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      10.497   3.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.718   2.532   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      10.479   1.193   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      12.037   0.994   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.496  -0.507   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.271  -1.892   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.569  -3.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.983  -3.416   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.917  -2.165   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.055  -1.173   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.393  -1.222   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.227  -0.261   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.840  -0.278   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.117  -1.446   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.299  -2.671   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.452  -4.065   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.896  -3.767   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.175  -2.216   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.975  -0.501   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.538  -2.968   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.056  -3.384   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.294  -1.557   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.463  -0.260   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.076  -5.472   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      13.912   0.097   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10   25                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13   15                                             
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    9    3                                                  
CONECT   14   12   15   19   22                                             
CONECT   15   14    9   16                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   14   23                                                  
CONECT   23   22                                                            
CONECT   24   16                                                            
CONECT   25    5                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₃NO₂

Average Mass

343.5110 Da

Monoisotopic Mass

343.25113 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

1354-84-3

SMILES

CCN1C[C@]2(C)CCCC34C1C(C[C@H]23)C12CCC([C@H](O)[C@H]41)C(=C)[C@H]2O

InChI Identifier

InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13?,14?,15-,16+,17+,18?,19-,20+,21?,22?/m1/s1

InChI Key

OVXLNQAYPUEDSI-LVIQKLEBSA-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

Not Available

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
Alkaloid or derivatives
Azepane
Piperidine
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Alcohol
Organic nitrogen compound
Amine
Organopnictogen compound
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

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

57524739

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71300866

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen R, Ning Z, Zheng C, Yang Y, Zhang C, Ou X, Chen K, Yu H, Wei X, Zhao Q, He J: Simultaneous determination of 16 alkaloids in blood by ultrahigh-performance liquid chromatography-tandem mass spectrometry coupled with supported liquid extraction. J Chromatogr B Analyt Technol Biomed Life Sci. 2019 Oct 1;1128:121789. doi: 10.1016/j.jchromb.2019.121789. Epub 2019 Sep 9. [PubMed:31525720 ]
Wang B, Ji J, Zhao S, Dong J, Tan P, Na S, Liu Y: An Efficient High-performance Liquid Chromatography Combined with Electrospray Ionization Tandem Mass Spectrometry Method to Elaborate the Changes of Components Between the Raw and Processed Radix Aconitum kusnezoffii. Pharmacogn Mag. 2016 Jan-Mar;12(45):4-8. doi: 10.4103/0973-1296.175989. [PubMed:27019554 ]
Deng Z, Liu Q, He J, Zhang S, Zhou W: Validation of an UHPLC-MS/MS Method for the Determination of Glaucocalyxin A, a Novel Potent Negative Akt Regulator in Rat Plasma, Lung and Brain Tissues: Application to a Pharmacokinetic Study. J Chromatogr Sci. 2020 Apr 22;58(3):234-240. doi: 10.1093/chromsci/bmz095. [PubMed:31711232 ]
Huang Q, Sun ML, Chen Y, Li XY, Wang YX: Concurrent bullatine A enhances morphine antinociception and inhibits morphine antinociceptive tolerance by indirect activation of spinal kappa-opioid receptors. J Ethnopharmacol. 2017 Jan 20;196:151-159. doi: 10.1016/j.jep.2016.12.027. Epub 2016 Dec 16. [PubMed:27989510 ]
Huang Q, Mao XF, Wu HY, Li TF, Sun ML, Liu H, Wang YX: Bullatine A stimulates spinal microglial dynorphin A expression to produce anti-hypersensitivity in a variety of rat pain models. J Neuroinflammation. 2016 Aug 30;13(1):214. doi: 10.1186/s12974-016-0696-2. [PubMed:27577933 ]
Tang HY, Chen XL, Wu YM, Wei WZ, Dai YJ: [In vitro recovery rate of bullatine A microdialysis probe]. Zhongguo Zhong Yao Za Zhi. 2016 Jul;41(13):2538-2542. doi: 10.4268/cjcmm20161328. [PubMed:28905582 ]
Wu YM, Chen XL, Liu W, Yang FF, Tang HY, Dai YJ: [Pharmacokinetics of bullatine A in Aconitum brachypodum total alkaloids gel in transdermal delivery]. Zhongguo Zhong Yao Za Zhi. 2016 Apr;41(8):1530-1534. doi: 10.4268/cjcmm20160827. [PubMed:28884551 ]
Teng SY, Zhang SX, Niu K, Zhai LJ, Wang SJ: Development and validation of an LC-MS/MS method for the determination of bullatine A in rat plasma: application to a pharmacokinetic study. Biomed Chromatogr. 2015 Dec;29(12):1798-804. doi: 10.1002/bmc.3498. Epub 2015 May 29. [PubMed:26033334 ]
Wang HY, Zuo AX, Sun Y, Rao GX: [Chemical constituents from aerial part of Aconitum brachypodum]. Zhong Yao Cai. 2014 Aug;37(8):1391-5. [PubMed:25726648 ]
Wang HY, Zuo AX, Sun Y, Rao GX: [Chemical constituents of Aconitum brachypodum from Dong-Chuan area]. Zhongguo Zhong Yao Za Zhi. 2013 Dec;38(24):4324-8. [PubMed:24791539 ]

Showing NP-Card for Bullatine A (NP0138901)

MOL for NP0138901 (Bullatine A)

3D MOL for NP0138901 (Bullatine A)

3D SDF for NP0138901 (Bullatine A)

3D-SDF for NP0138901 (Bullatine A)

PDB for NP0138901 (Bullatine A)

3D PDB for NP0138901 (Bullatine A)

SMILES for NP0138901 (Bullatine A)

INCHI for NP0138901 (Bullatine A)

Structure for NP0138901 (Bullatine A)

3D Structure for NP0138901 (Bullatine A)