Np mrd loader

Showing NP-Card for Staphirine (NP0068170)

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Record Information
Version2.0
Created at2022-04-28 13:10:06 UTC
Updated at2022-04-28 13:10:06 UTC
NP-MRD IDNP0068170
Secondary Accession NumbersNone
Natural Product Identification
Common NameStaphirine
Description(1S,1'R,5S,5'R,8'R,9S,9'R,11'S,14S,14'R,15R,16R,17'S,18'S,19R,21R)-5,5',7,7'-tetramethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.1⁵,⁹.0¹,¹².0⁴,¹¹.0¹⁴,¹⁶.0¹⁶,²¹]Tricosane-19,12'-hexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁹,¹⁴.0¹⁴,¹⁸]Nonadecane]-4(11),12-dien-6'-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Staphirine is found in Delphinium staphisagria . Based on a literature review very few articles have been published on (1S,1'R,5S,5'R,8'R,9S,9'R,11'S,14S,14'R,15R,16R,17'S,18'S,19R,21R)-5,5',7,7'-tetramethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.1⁵,⁹.0¹,¹².0⁴,¹¹.0¹⁴,¹⁶.0¹⁶,²¹]Tricosane-19,12'-hexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁹,¹⁴.0¹⁴,¹⁸]Nonadecane]-4(11),12-dien-6'-one.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0068170 (Staphirine)


  Mrv1652304282215102D          

 46 58  0  0  1  0            999 V2000
    2.8049   -8.0910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5821   -8.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -7.8074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8652   -6.9906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6910   -6.6270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9342   -7.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   -6.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7753   -6.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6400   -6.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2083   -5.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1748   -6.3325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3985   -7.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1890   -7.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680   -7.7538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547   -7.5272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9570   -8.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -6.0393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4407   -5.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781   -5.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3545   -6.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -6.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -7.3724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2743   -8.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287   -8.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   -7.8803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4040   -8.4839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3689   -8.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231   -7.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430   -6.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7685   -5.4493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5931   -5.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586   -6.0748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1338   -6.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331   -7.4650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7085   -7.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988   -6.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300   -5.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759   -4.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -5.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734   -6.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744   -6.8700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0189   -6.9511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8275   -6.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914   -7.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -8.1508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  2  0  0  0  0
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  3 15  1  0  0  0  0
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 31 32  1  0  0  0  0
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 35 36  1  0  0  0  0
 29 36  1  0  0  0  0
 35 37  1  1  0  0  0
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 33 38  1  0  0  0  0
 31 39  1  1  0  0  0
 30 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 28 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 43 44  1  6  0  0  0
 22 44  1  6  0  0  0
 42 45  1  6  0  0  0
 46 45  1  6  0  0  0
 25 46  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
Download

3D MOL for NP0068170 (Staphirine)

Download
3D SDF for NP0068170 (Staphirine)

  Mrv1652304282215102D          

 46 58  0  0  1  0            999 V2000
    2.8049   -8.0910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5821   -8.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -7.8074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8652   -6.9906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6910   -6.6270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9342   -7.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   -6.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7753   -6.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6400   -6.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2083   -5.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1748   -6.3325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3985   -7.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1890   -7.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680   -7.7538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547   -7.5272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9570   -8.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -6.0393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4407   -5.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781   -5.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3545   -6.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -6.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -7.3724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2743   -8.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287   -8.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   -7.8803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4040   -8.4839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3689   -8.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231   -7.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430   -6.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1678   -6.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685   -5.4493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5931   -5.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586   -6.0748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1338   -6.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331   -7.4650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7085   -7.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988   -6.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300   -5.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759   -4.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -5.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734   -6.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744   -6.8700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0189   -6.9511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8275   -6.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914   -7.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -8.1508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  6  0  0  0
  3 15  1  0  0  0  0
  7 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
  4 19  1  1  0  0  0
 11 20  1  6  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 36  1  0  0  0  0
 35 37  1  1  0  0  0
 31 37  1  0  0  0  0
 33 38  1  0  0  0  0
 31 39  1  1  0  0  0
 30 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 28 42  1  0  0  0  0
 42 43  1  0  0  0  0
 25 43  1  0  0  0  0
 43 44  1  6  0  0  0
 22 44  1  6  0  0  0
 42 45  1  6  0  0  0
 46 45  1  6  0  0  0
 25 46  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0068170

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C[C@H]2CC3=C(CC[C@]45C[C@@H]6[C@H](C=C34)[C@@]63CC[C@]4(C[C@@]67CC[C@H]8[C@]9%10CCC[C@@]8(C)C(=O)N(C)[C@@H]9[C@@H]6C[C@@H]4C[C@@H]7%10)O[C@@H]53)[C@](C)(C2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H56N2O2/c1-36-18-23(20-43(3)22-36)14-25-26(36)6-10-38-19-30-28(17-27(25)38)41(30)13-12-40(46-34(38)41)21-39-11-7-31-37(2)8-5-9-42(31)32(39)16-24(40)15-29(39)33(42)44(4)35(37)45/h17,23-24,28-34H,5-16,18-22H2,1-4H3/t23-,24+,28-,29-,30+,31+,32-,33+,34-,36+,37+,38-,39-,40+,41-,42-/m0/s1

> <INCHI_KEY>
XUJCOYOQYZBUOM-NTDZFIGJSA-N

> <FORMULA>
C42H56N2O2

> <MOLECULAR_WEIGHT>
620.922

> <EXACT_MASS>
620.434179051

$$$$

Download
3D-SDF for NP0068170 (Staphirine)
Download
PDB for NP0068170 (Staphirine)
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       5.236 -15.103   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.687 -15.605   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.803 -14.574   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.215 -13.049   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.890 -12.370   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.477 -13.491   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.037 -12.551   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.781 -12.933   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.395 -11.820   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.589 -10.377   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.526 -11.821   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.944 -13.412   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.419 -13.853   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      10.767 -14.474   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       9.249 -14.051   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.120 -15.973   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.668 -11.273   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.289 -10.328   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.866 -11.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.995 -11.985   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.580 -12.530   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.458 -13.762   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.245 -15.315   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.854 -16.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.549 -14.710   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.754 -15.837   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.689 -15.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.790 -13.529   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.134 -12.767   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.180 -11.228   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.301 -10.172   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.840 -10.218   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -5.896 -11.340   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -5.850 -12.879   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.728 -13.935   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.189 -13.888   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.544 -12.232   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.336 -10.793   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.755  -8.732   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.839 -10.459   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.510 -11.223   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.699 -12.824   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.902 -12.975   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.411 -12.611   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.597 -13.607   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.405 -15.215   0.000  0.00  0.00           C+0
CONECT    1    2    6   22                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5   19   21                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   15   17                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17   20                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14    3    7                                                  
CONECT   16   14                                                            
CONECT   17   11    7   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18    4                                                       
CONECT   20   11                                                            
CONECT   21    4   22                                                       
CONECT   22   21    1   23   44                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   43   46                                             
CONECT   26   25   27   46                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   42                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   31   40                                                  
CONECT   31   30   32   37   39                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   29                                                       
CONECT   37   35   31                                                       
CONECT   38   33                                                            
CONECT   39   31                                                            
CONECT   40   30   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   28   43   45                                             
CONECT   43   42   25   44                                                  
CONECT   44   43   22                                                       
CONECT   45   42   46                                                       
CONECT   46   45   25   26                                                  
MASTER        0    0    0    0    0    0    0    0   46    0  116    0
END

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3D PDB for NP0068170 (Staphirine)
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SMILES for NP0068170 (Staphirine)
CN1C[C@H]2CC3=C(CC[C@]45C[C@@H]6[C@H](C=C34)[C@@]63CC[C@]4(C[C@@]67CC[C@H]8[C@]9%10CCC[C@@]8(C)C(=O)N(C)[C@@H]9[C@@H]6C[C@@H]4C[C@@H]7%10)O[C@@H]53)[C@](C)(C2)C1
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INCHI for NP0068170 (Staphirine)
InChI=1S/C42H56N2O2/c1-36-18-23(20-43(3)22-36)14-25-26(36)6-10-38-19-30-28(17-27(25)38)41(30)13-12-40(46-34(38)41)21-39-11-7-31-37(2)8-5-9-42(31)32(39)16-24(40)15-29(39)33(42)44(4)35(37)45/h17,23-24,28-34H,5-16,18-22H2,1-4H3/t23-,24+,28-,29-,30+,31+,32-,33+,34-,36+,37+,38-,39-,40+,41-,42-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC42H56N2O2
Average Mass620.9220 Da
Monoisotopic Mass620.43418 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CN1C[C@H]2CC3=C(CC[C@]45C[C@@H]6[C@H](C=C34)[C@@]63CC[C@]4(C[C@@]67CC[C@H]8[C@]9%10CCC[C@@]8(C)C(=O)N(C)[C@@H]9[C@@H]6C[C@@H]4C[C@@H]7%10)O[C@@H]53)[C@](C)(C2)C1
InChI Identifier
InChI=1S/C42H56N2O2/c1-36-18-23(20-43(3)22-36)14-25-26(36)6-10-38-19-30-28(17-27(25)38)41(30)13-12-40(46-34(38)41)21-39-11-7-31-37(2)8-5-9-42(31)32(39)16-24(40)15-29(39)33(42)44(4)35(37)45/h17,23-24,28-34H,5-16,18-22H2,1-4H3/t23-,24+,28-,29-,30+,31+,32-,33+,34-,36+,37+,38-,39-,40+,41-,42-/m0/s1
InChI KeyXUJCOYOQYZBUOM-NTDZFIGJSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Staphisagria macrospermaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Naphthopyran
    • 

  • Isoquinolone
    • 

  • Naphthalene
    • 

  • Alkaloid or derivatives
    • 

  • Piperidinone
    • 

  • Delta-lactam
    • 

  • Pyran
    • 

  • Piperidine
    • 

  • Oxane
    • 

  • Tertiary carboxylic acid amide
    • 

  • Tertiary aliphatic amine
    • 

  • Tertiary amine
    • 

  • Lactam
    • 

  • Carboxamide group
    • 

  • Amino acid or derivatives
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • 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 FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162983759  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available