NP-MRD: Showing NP-Card for 3-Acetoxynorzoanthaminone (NP0351244)

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Record Information

Version

2.0

Created at

2025-06-28 18:14:22 UTC

Updated at

2025-06-28 20:01:38 UTC

NP-MRD ID

NP0351244

Natural Product DOI

https://doi.org/10.57994/4234

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Acetoxynorzoanthaminone

Description

3-Acetoxynorzoanthaminone was first documented in 2025 (PMID: 40490901). Based on a literature review very few articles have been published on 3-Acetoxynorzoanthaminone.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01022311242D          

 43 49  0  0  1  0            999 V2000
    6.1615   -3.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956   -2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9634   -1.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077   -0.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6842   -1.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165   -1.7446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5554   -1.6967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6882   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253   -2.5339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8571   -3.3141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431   -2.7960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6046   -2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -1.7394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9375   -1.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924   -0.6454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1797   -0.3980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782    0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716    0.8289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0150    0.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396    0.9528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9836    1.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5584    2.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687    3.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2986    0.2990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2342    0.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9195   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277   -0.6912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1060   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634   -2.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101   -0.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424   -1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565   -1.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309   -1.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750   -0.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1399   -1.6938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7722   -2.4323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2279   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4045   -3.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5810   -3.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4613   -4.0871    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 22 20  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 30 18  1  1  0  0  0
 30 29  1  0  0  0  0
 30 21  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 15 32  1  0  0  0  0
 17 33  1  0  0  0  0
 33 34  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  2  0  0  0  0
 17 36  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  2  0  0  0  0
  7 38  1  1  0  0  0
  7 39  1  0  0  0  0
 39  2  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 10 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END


  Mrv2104 01022311242D          

 43 49  0  0  1  0            999 V2000
    6.1615   -3.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956   -2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9634   -1.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077   -0.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6842   -1.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165   -1.7446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5554   -1.6967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6882   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253   -2.5339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8571   -3.3141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431   -2.7960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6046   -2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -1.7394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9375   -1.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924   -0.6454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1797   -0.3980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782    0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716    0.8289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0150    0.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396    0.9528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9836    1.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5584    2.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687    3.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2986    0.2990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2342    0.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9195   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277   -0.6912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1060   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634   -2.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101   -0.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424   -1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565   -1.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309   -1.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750   -0.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1399   -1.6938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7722   -2.4323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2279   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4045   -3.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5810   -3.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4613   -4.0871    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 22 20  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 30 18  1  1  0  0  0
 30 29  1  0  0  0  0
 30 21  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 15 32  1  0  0  0  0
 17 33  1  0  0  0  0
 33 34  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  2  0  0  0  0
 17 36  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  2  0  0  0  0
  7 38  1  1  0  0  0
  7 39  1  0  0  0  0
 39  2  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 10 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351244

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC(=O)[C@]3([H])[C@]4(C)CC(=O)O[C@]5(N6C[C@@H]7O[C@@]6(CC[C@@]45C)C[C@@H](C)[C@H]7OC(C)=O)C(=O)[C@@]3(C)[C@]1([H])CC(C)=CC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H39NO8/c1-15-9-19-18(20(34)10-15)11-21(35)25-27(4)13-23(36)40-31(26(37)29(19,25)6)28(27,5)7-8-30-12-16(2)24(38-17(3)33)22(39-30)14-32(30)31/h10,16,18-19,22,24-25H,7-9,11-14H2,1-6H3/t16-,18+,19-,22+,24-,25-,27+,28+,29+,30+,31-/m1/s1

> <INCHI_KEY>
SNYZAWOMNLMWHL-FBSKZCPWSA-N

> <FORMULA>
C31H39NO8

> <MOLECULAR_WEIGHT>
553.652

> <EXACT_MASS>
553.26756722

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
58.32079040644757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,4R,9S,12R,13S,14S,17S,19R,20R,21S)-3,6,13,14,19-pentamethyl-2,8,11,25-tetraoxo-24,27-dioxa-23-azaheptacyclo[11.10.3.1^{17,21}.0^{1,14}.0^{3,12}.0^{4,9}.0^{17,23}]heptacos-6-en-20-yl acetate

> <JCHEM_LOGP>
4.109427640333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.49374714109877

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.85421704434158

> <JCHEM_PKA_STRONGEST_BASIC>
5.354349877672536

> <JCHEM_POLAR_SURFACE_AREA>
116.28

> <JCHEM_REFRACTIVITY>
141.7139

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,4R,9S,12R,13S,14S,17S,19R,20R,21S)-3,6,13,14,19-pentamethyl-2,8,11,25-tetraoxo-24,27-dioxa-23-azaheptacyclo[11.10.3.1^{17,21}.0^{1,14}.0^{3,12}.0^{4,9}.0^{17,23}]heptacos-6-en-20-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-JAN-23         0                                  
HETATM    1  O   UNK     0      11.502  -5.676   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.445  -4.445   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.132  -3.067   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.281  -1.783   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.774  -0.807   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.744  -1.878   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.057  -3.257   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.637  -3.167   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.885  -1.636   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.834  -4.730   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       5.333  -6.186   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       4.374  -5.219   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.995  -4.533   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.954  -6.813   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.015  -3.247   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.617  -3.299   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.652  -1.205   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       5.935  -0.743   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       5.746   0.869   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.227   1.547   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.495   0.208   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.847   1.779   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.303   3.386   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.509   4.751   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.969   4.747   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.275   6.088   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.891   0.558   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.637   0.602   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.183  -0.896   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.705  -1.290   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.664  -2.789   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.465  -3.798   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.192  -1.694   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.506  -3.073   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.852  -2.640   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.031  -1.891   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.487  -0.065   0.000  0.00  0.00           O+0
HETATM   38  H   UNK     0       9.595  -3.162   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0       8.908  -4.540   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0       9.759  -5.824   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0       8.222  -5.919   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.685  -6.014   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.461  -7.629   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   38   39                                             
CONECT    8    7    9   10   36                                             
CONECT    9    8                                                            
CONECT   10    8   11   12   42                                             
CONECT   11   10                                                            
CONECT   12   10   13   14   15                                             
CONECT   13   12   34                                                       
CONECT   14   12                                                            
CONECT   15   12   16   17   32                                             
CONECT   16   15                                                            
CONECT   17   15   18   33   36                                             
CONECT   18   17   19   30                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   30                                                       
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   18   29   21   31                                             
CONECT   31   30   32                                                       
CONECT   32   31   15                                                       
CONECT   33   17   34                                                       
CONECT   34   33   13   35                                                  
CONECT   35   34                                                            
CONECT   36   17    8   37                                                  
CONECT   37   36                                                            
CONECT   38    7                                                            
CONECT   39    7    2   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   10   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₉NO₈

Average Mass

553.6520 Da

Monoisotopic Mass

553.26757 Da

IUPAC Name

(1S,3S,4R,9S,12R,13S,14S,17S,19R,20R,21S)-3,6,13,14,19-pentamethyl-2,8,11,25-tetraoxo-24,27-dioxa-23-azaheptacyclo[11.10.3.1^{17,21}.0^{1,14}.0^{3,12}.0^{4,9}.0^{17,23}]heptacos-6-en-20-yl acetate

Traditional Name

(1S,3S,4R,9S,12R,13S,14S,17S,19R,20R,21S)-3,6,13,14,19-pentamethyl-2,8,11,25-tetraoxo-24,27-dioxa-23-azaheptacyclo[11.10.3.1^{17,21}.0^{1,14}.0^{3,12}.0^{4,9}.0^{17,23}]heptacos-6-en-20-yl acetate

CAS Registry Number

Not Available

SMILES

[H][C@]12CC(=O)[C@]3([H])[C@]4(C)CC(=O)O[C@]5(N6C[C@@H]7O[C@@]6(CC[C@@]45C)C[C@@H](C)[C@H]7OC(C)=O)C(=O)[C@@]3(C)[C@]1([H])CC(C)=CC2=O

InChI Identifier

InChI=1S/C31H39NO8/c1-15-9-19-18(20(34)10-15)11-21(35)25-27(4)13-23(36)40-31(26(37)29(19,25)6)28(27,5)7-8-30-12-16(2)24(38-17(3)33)22(39-30)14-32(30)31/h10,16,18-19,22,24-25H,7-9,11-14H2,1-6H3/t16-,18+,19-,22+,24-,25-,27+,28+,29+,30+,31-/m1/s1

InChI Key

SNYZAWOMNLMWHL-FBSKZCPWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	kueihunglai@tmu.edu.tw	Taipei Medical University	Kuei-Hung Lai	2025-06-25	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	kueihunglai@tmu.edu.tw	Taipei Medical University	Kuei-Hung Lai	2025-06-25	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	kueihunglai@tmu.edu.tw	Taipei Medical University	Kuei-Hung Lai	2025-06-25	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	kueihunglai@tmu.edu.tw	Taipei Medical University	Kuei-Hung Lai	2025-06-25	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	kueihunglai@tmu.edu.tw	Taipei Medical University	Kuei-Hung Lai	2025-06-25	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	kueihunglai@tmu.edu.tw	Taipei Medical University	Kuei-Hung Lai	2025-06-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	kueihunglai@tmu.edu.tw	Taipei Medical University	Kuei-Hung Lai	2025-06-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	kueihunglai@tmu.edu.tw	Taipei Medical University	Kuei-Hung Lai	2025-06-25	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Zoanthus kuroshio		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.11	ChemAxon
pKa (Strongest Acidic)	17.85	ChemAxon
pKa (Strongest Basic)	5.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	116.28 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	141.71 m³·mol⁻¹	ChemAxon
Polarizability	58.32 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pham NT, Peng BR, Le HG, Cheng YS, Chen YS, Huynh TH, Chen LY, Nguyen LAT, Nguyen DT, Chang YC, Su JH, El-Shazly M, Lee MH, Lai KH: Zoanthamine-Type Alkaloids Derived from Cultured Zoanthus kuroshio with Therapeutic Potential Against Osteoporosis. J Nat Prod. 2025 Jun 9. doi: 10.1021/acs.jnatprod.5c00457. [PubMed:40490901 ]
DOI: 10.1021/acs.jnatprod.5c00457
PMID: 40490901

Showing NP-Card for 3-Acetoxynorzoanthaminone (NP0351244)

MOL for NP0351244 (3-Acetoxynorzoanthaminone)

3D MOL for NP0351244 (3-Acetoxynorzoanthaminone)

3D SDF for NP0351244 (3-Acetoxynorzoanthaminone)

3D-SDF for NP0351244 (3-Acetoxynorzoanthaminone)

PDB for NP0351244 (3-Acetoxynorzoanthaminone)

3D PDB for NP0351244 (3-Acetoxynorzoanthaminone)

SMILES for NP0351244 (3-Acetoxynorzoanthaminone)

INCHI for NP0351244 (3-Acetoxynorzoanthaminone)

Structure for NP0351244 (3-Acetoxynorzoanthaminone)

3D Structure for NP0351244 (3-Acetoxynorzoanthaminone)