NP-MRD: Showing NP-Card for (1r,2r,4s,5r,7r,11s,12s,15s,23r)-4,11-dihydroxy-18-methoxy-6-oxa-8,16-diazaoctacyclo[10.10.1.0¹,¹⁵.0²,⁷.0⁴,¹⁵.0⁵,¹².0⁸,²³.0¹⁷,²²]tricosa-17(22),18,20-trien-3-one (NP0210148)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 07:50:34 UTC

Updated at

2022-09-05 07:50:34 UTC

NP-MRD ID

NP0210148

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,4s,5r,7r,11s,12s,15s,23r)-4,11-dihydroxy-18-methoxy-6-oxa-8,16-diazaoctacyclo[10.10.1.0¹,¹⁵.0²,⁷.0⁴,¹⁵.0⁵,¹².0⁸,²³.0¹⁷,²²]tricosa-17(22),18,20-trien-3-one

Description

Kopsinitarine C belongs to the class of organic compounds known as aspidofractine alkaloids. These are alkaloids with a structure that is based on the hexacyclic aspidofractine core. These compounds are related to the Aspidosperma group by formation of a C-2 to C-18 bond. Based on a literature review very few articles have been published on Kopsinitarine C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052209502D          

 28 35  0  0  1  0            999 V2000
    8.7774   -0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9538   -0.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5833    0.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0365    0.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6661    1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893    0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597    0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740   -0.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.4441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9615   -0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1428   -0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    0.6219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1677    0.1566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2040   -0.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8733    1.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352    1.4168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3143    2.1754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5498    2.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339    1.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0986    1.3684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6988    2.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994    1.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7180    1.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    2.0680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5709    1.1971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6124    0.9885    0.0000 C   0  0  2  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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 24  1  6  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27  7  1  1  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 18  1  6  0  0  0
 13 28  1  0  0  0  0
M  END

     RDKit          2D

 50 57  0  0  0  0  0  0  0  0999 V2000
   -3.9381    7.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344    6.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672    7.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    8.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635    8.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672    7.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037    6.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    5.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203    4.5072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000    3.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817    1.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960    2.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9418    9.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0529    6.9129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    8.9203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074    9.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   10.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344    8.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866    4.2875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    3.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137    5.3236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482    1.9406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491    3.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595    1.8121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476    3.5932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491    0.9642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491   -0.9642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595   -1.8121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895   -2.7762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054    0.9361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8814    1.3583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231    5.1517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554    0.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 13 12  1  6
 13 28  1  0
 28 18  1  0
 18 17  1  0
 17 16  1  0
 16 14  1  0
 14 15  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
  8  3  1  0
 22 10  1  0
 27  7  1  6
 27 10  1  0
 14 13  1  0
 26 19  1  0
 21 13  1  0
 27 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 28 50  1  6
 17 44  1  0
 17 45  1  0
 16 42  1  0
 16 43  1  0
 14 40  1  1
 15 41  1  0
 19 46  1  6
 21 47  1  1
 23 48  1  0
 26 49  1  6
M  END


  Mrv1652309052209502D          

 28 35  0  0  1  0            999 V2000
    8.7774   -0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9538   -0.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5833    0.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0365    0.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6661    1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893    0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597    0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740   -0.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.4441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9615   -0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1428   -0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    0.6219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1677    0.1566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2040   -0.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8733    1.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352    1.4168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3143    2.1754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5498    2.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339    1.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0986    1.3684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6988    2.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994    1.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7180    1.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    2.0680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5709    1.1971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6124    0.9885    0.0000 C   0  0  2  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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 24  1  6  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27  7  1  1  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 18  1  6  0  0  0
 13 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0210148

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=CC2=C1N[C@]13CC[C@]45[C@@H]6N(CC[C@@H]4O)[C@@H]4O[C@H]5[C@]1(O)C(=O)[C@@H]4[C@]236

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O5/c1-27-10-4-2-3-9-13(10)22-19-7-6-18-11(24)5-8-23-15-12(20(9,19)16(18)23)14(25)21(19,26)17(18)28-15/h2-4,11-12,15-17,22,24,26H,5-8H2,1H3/t11-,12-,15+,16-,17+,18+,19-,20-,21+/m0/s1

> <INCHI_KEY>
ILDUBPPRVJNUPW-ONIRDKITSA-N

> <FORMULA>
C21H22N2O5

> <MOLECULAR_WEIGHT>
382.416

> <EXACT_MASS>
382.152871816

> <ALOGPS_LOGP>
0.82

> <ALOGPS_LOGS>
-1.21

> <ALOGPS_SOLUBILITY>
2.34e+01 g/l

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      16.384  -1.291   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.847  -1.202   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.156   0.174   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.002   1.461   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.310   2.837   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.773   2.926   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.927   1.639   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.618   0.263   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      11.152  -0.238   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       9.931   0.829   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.261  -0.646   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.733  -0.377   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.271   1.161   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.913   0.292   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.981  -1.246   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.532   1.013   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.364   2.344   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       6.972   2.645   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       8.053   4.061   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.626   4.003   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.903   2.809   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.517   2.554   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.771   3.901   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.012   3.450   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.540   3.641   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.646   3.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.399   2.235   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.610   1.845   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   27                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   22   27                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   21   28                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   13   22                                                  
CONECT   22   21   10   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19   27                                                  
CONECT   27   26    7   10   28                                             
CONECT   28   27   18   13                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂N₂O₅

Average Mass

382.4160 Da

Monoisotopic Mass

382.15287 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC=CC2=C1N[C@]13CC[C@]45[C@@H]6N(CC[C@@H]4O)[C@@H]4O[C@H]5[C@]1(O)C(=O)[C@@H]4[C@]236

InChI Identifier

InChI=1S/C21H22N2O5/c1-27-10-4-2-3-9-13(10)22-19-7-6-18-11(24)5-8-23-15-12(20(9,19)16(18)23)14(25)21(19,26)17(18)28-15/h2-4,11-12,15-17,22,24,26H,5-8H2,1H3/t11-,12-,15+,16-,17+,18+,19-,20-,21+/m0/s1

InChI Key

ILDUBPPRVJNUPW-ONIRDKITSA-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 aspidofractine alkaloids. These are alkaloids with a structure that is based on the hexacyclic aspidofractine core. These compounds are related to the Aspidosperma group by formation of a C-2 to C-18 bond.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aspidofractine alkaloids

Sub Class

Not Available

Direct Parent

Aspidofractine alkaloids

Alternative Parents

Substituents

Aspidofractine skeleton
Aspidosperma alkaloid
Chromenopyridine
Carbazole
2,3-cyclopentanoindoline
Quinolidine
Azaspirodecane
Indolizidine
Dihydroindole
Indole or derivatives
Anisole
Aralkylamine
Secondary aliphatic/aromatic amine
Oxepane
Alkyl aryl ether
Benzenoid
N-alkylpyrrolidine
Piperidine
Oxazinane
Oxane
1,3-oxazinane
Tertiary alcohol
Pyrrolidine
Cyclic alcohol
Secondary alcohol
Ketone
Hemiaminal
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

C00024561

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

101712078

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,4s,5r,7r,11s,12s,15s,23r)-4,11-dihydroxy-18-methoxy-6-oxa-8,16-diazaoctacyclo[10.10.1.0¹,¹⁵.0²,⁷.0⁴,¹⁵.0⁵,¹².0⁸,²³.0¹⁷,²²]tricosa-17(22),18,20-trien-3-one (NP0210148)

MOL for NP0210148 ((1r,2r,4s,5r,7r,11s,12s,15s,23r)-4,11-dihydroxy-18-methoxy-6-oxa-8,16-diazaoctacyclo[10.10.1.0¹,¹⁵.0²,⁷.0⁴,¹⁵.0⁵,¹².0⁸,²³.0¹⁷,²²]tricosa-17(22),18,20-trien-3-one)

3D MOL for NP0210148 ((1r,2r,4s,5r,7r,11s,12s,15s,23r)-4,11-dihydroxy-18-methoxy-6-oxa-8,16-diazaoctacyclo[10.10.1.0¹,¹⁵.0²,⁷.0⁴,¹⁵.0⁵,¹².0⁸,²³.0¹⁷,²²]tricosa-17(22),18,20-trien-3-one)

3D SDF for NP0210148 ((1r,2r,4s,5r,7r,11s,12s,15s,23r)-4,11-dihydroxy-18-methoxy-6-oxa-8,16-diazaoctacyclo[10.10.1.0¹,¹⁵.0²,⁷.0⁴,¹⁵.0⁵,¹².0⁸,²³.0¹⁷,²²]tricosa-17(22),18,20-trien-3-one)

3D-SDF for NP0210148 ((1r,2r,4s,5r,7r,11s,12s,15s,23r)-4,11-dihydroxy-18-methoxy-6-oxa-8,16-diazaoctacyclo[10.10.1.0¹,¹⁵.0²,⁷.0⁴,¹⁵.0⁵,¹².0⁸,²³.0¹⁷,²²]tricosa-17(22),18,20-trien-3-one)

PDB for NP0210148 ((1r,2r,4s,5r,7r,11s,12s,15s,23r)-4,11-dihydroxy-18-methoxy-6-oxa-8,16-diazaoctacyclo[10.10.1.0¹,¹⁵.0²,⁷.0⁴,¹⁵.0⁵,¹².0⁸,²³.0¹⁷,²²]tricosa-17(22),18,20-trien-3-one)

3D PDB for NP0210148 ((1r,2r,4s,5r,7r,11s,12s,15s,23r)-4,11-dihydroxy-18-methoxy-6-oxa-8,16-diazaoctacyclo[10.10.1.0¹,¹⁵.0²,⁷.0⁴,¹⁵.0⁵,¹².0⁸,²³.0¹⁷,²²]tricosa-17(22),18,20-trien-3-one)

SMILES for NP0210148 ((1r,2r,4s,5r,7r,11s,12s,15s,23r)-4,11-dihydroxy-18-methoxy-6-oxa-8,16-diazaoctacyclo[10.10.1.0¹,¹⁵.0²,⁷.0⁴,¹⁵.0⁵,¹².0⁸,²³.0¹⁷,²²]tricosa-17(22),18,20-trien-3-one)

INCHI for NP0210148 ((1r,2r,4s,5r,7r,11s,12s,15s,23r)-4,11-dihydroxy-18-methoxy-6-oxa-8,16-diazaoctacyclo[10.10.1.0¹,¹⁵.0²,⁷.0⁴,¹⁵.0⁵,¹².0⁸,²³.0¹⁷,²²]tricosa-17(22),18,20-trien-3-one)

Structure for NP0210148 ((1r,2r,4s,5r,7r,11s,12s,15s,23r)-4,11-dihydroxy-18-methoxy-6-oxa-8,16-diazaoctacyclo[10.10.1.0¹,¹⁵.0²,⁷.0⁴,¹⁵.0⁵,¹².0⁸,²³.0¹⁷,²²]tricosa-17(22),18,20-trien-3-one)

3D Structure for NP0210148 ((1r,2r,4s,5r,7r,11s,12s,15s,23r)-4,11-dihydroxy-18-methoxy-6-oxa-8,16-diazaoctacyclo[10.10.1.0¹,¹⁵.0²,⁷.0⁴,¹⁵.0⁵,¹².0⁸,²³.0¹⁷,²²]tricosa-17(22),18,20-trien-3-one)