NP-MRD: Showing NP-Card for ancistectorine A2 (NP0042380)

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Record Information

Version

2.0

Created at

2021-06-21 00:03:36 UTC

Updated at

2021-06-30 00:17:26 UTC

NP-MRD ID

NP0042380

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ancistectorine A2

Provided By

JEOL Database JEOL Logo

Description

CHEMBL3827798 belongs to the class of organic compounds known as naphthylisoquinolines. These are polycyclic aromatic compounds containing a naphthalene moiety linked to an isoquinoline through a CC or CN single bond. ancistectorine A2 is found in Ancistrocladus tectorius. ancistectorine A2 was first documented in 2013 (Bringmann, G., et al.). Based on a literature review very few articles have been published on CHEMBL3827798.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102033D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212102033D          

 59 62  0  0  0  0            999 V2000
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   -2.9025   -2.0785    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440   -1.2402    4.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618   -2.1421    4.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277   -1.9433    2.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078   -1.5711    4.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1946   -2.2381    4.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959    2.6535    3.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    4.1930    2.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    3.0395    2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    4.2907    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8828    3.9557    1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5204    2.4582    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0301    4.0509    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    2.6802   -2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5663    2.7213   -2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    1.3077   -3.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996   -0.9912   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924   -2.3660   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -1.4039    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912    2.0513    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263    0.8935   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237   -0.4189   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    1.2088   -2.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311    2.5262   -1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921    1.6786   -2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1470    1.2398    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280   -0.5757    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -2.8629    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421   -2.3191   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087   -2.1498   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
  8  7  1  0  0  0  0
  5  7  2  0  0  0  0
 11 13  2  0  0  0  0
  3  4  2  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 24 10  2  0  0  0  0
  8 25  1  0  0  0  0
  7 29  1  0  0  0  0
 29 28  1  0  0  0  0
 28 26  1  0  0  0  0
 26 25  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
  8  9  2  0  0  0  0
 18 19  1  0  0  0  0
  9  3  1  0  0  0  0
 26 27  1  0  0  0  0
 24 17  1  0  0  0  0
 29 30  1  0  0  0  0
  3  2  1  0  0  0  0
 17 18  1  0  0  0  0
  5  6  1  0  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
 18 21  2  0  0  0  0
 15 16  1  0  0  0  0
 10 11  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  2  1  1  0  0  0  0
  4 34  1  0  0  0  0
 13 39  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 29 56  1  1  0  0  0
 28 55  1  0  0  0  0
 26 51  1  6  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
  6 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 23 48  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042380

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=C(C(OC([H])([H])[H])=C1[H])C1=C3C([H])=C([H])C([H])=C(OC([H])([H])[H])C3=C(OC([H])([H])[H])C([H])=C1C([H])([H])[H])C([H])([H])[C@@]([H])(N([H])[C@@]2([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H29NO4/c1-13-10-20(29-5)24-16(8-7-9-19(24)28-4)22(13)25-17-11-14(2)26-15(3)23(17)18(27)12-21(25)30-6/h7-10,12,14-15,26-27H,11H2,1-6H3/t14-,15-/m0/s1

> <INCHI_KEY>
RFPVCRMXYDYXBF-GJZGRUSLSA-N

> <FORMULA>
C25H29NO4

> <MOLECULAR_WEIGHT>
407.51

> <EXACT_MASS>
407.209658418

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.6140429441179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3S)-5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-6-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.7396929245581543

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.317561216714456

> <JCHEM_PKA_STRONGEST_BASIC>
10.090216851963328

> <JCHEM_POLAR_SURFACE_AREA>
59.95

> <JCHEM_REFRACTIVITY>
119.4513

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S)-5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-6-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 62  0  0  0  0  0  0  0  0999 V2000
    2.7361   -1.4619    3.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -0.2305    3.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -0.3605    3.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923   -1.0951    3.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -1.1849    2.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -1.8998    3.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961   -0.5452    1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106    0.2200    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905    0.3288    1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384    1.1450    1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.4922    1.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501    3.1245    2.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    3.2545    1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    2.6999    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    3.5422    0.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853    3.4855    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    1.3689   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.7706   -0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0444    1.4610   -1.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    2.0678   -2.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493   -0.5621   -1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -1.3301   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -0.7641   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    0.5790    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    0.9908   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698    0.5297   -1.0922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0664    1.5460   -2.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706    0.3663   -0.2648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841   -0.6900    0.7494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9025   -2.0785    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440   -1.2402    4.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618   -2.1421    4.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277   -1.9433    2.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078   -1.5711    4.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1946   -2.2381    4.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959    2.6535    3.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    4.1930    2.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    3.0395    2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    4.2907    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8828    3.9557    1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5204    2.4582    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0301    4.0509    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    2.6802   -2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5663    2.7213   -2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    1.3077   -3.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996   -0.9912   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924   -2.3660   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -1.4039    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912    2.0513    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263    0.8935   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237   -0.4189   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    1.2088   -2.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311    2.5262   -1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921    1.6786   -2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1470    1.2398    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280   -0.5757    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -2.8629    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421   -2.3191   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087   -2.1498   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
  8  7  1  0
  5  7  2  0
 11 13  2  0
  3  4  2  0
 13 14  1  0
 14 17  2  0
 24 10  2  0
  8 25  1  0
  7 29  1  0
 29 28  1  0
 28 26  1  0
 26 25  1  0
  9 10  1  0
 14 15  1  0
  8  9  2  0
 18 19  1  0
  9  3  1  0
 26 27  1  0
 24 17  1  0
 29 30  1  0
  3  2  1  0
 17 18  1  0
  5  6  1  0
  4  5  1  0
 11 12  1  0
 18 21  2  0
 15 16  1  0
 10 11  1  0
 19 20  1  0
 21 22  1  0
 22 23  2  0
  2  1  1  0
  4 34  1  0
 13 39  1  0
 21 46  1  0
 22 47  1  0
 29 56  1  1
 28 55  1  0
 26 51  1  6
 25 49  1  0
 25 50  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 30 57  1  0
 30 58  1  0
 30 59  1  0
  6 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 23 48  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       2.736  -1.462   3.868  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.019  -0.231   3.793  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.881  -0.361   3.032  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.192  -1.095   3.533  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.364  -1.185   2.789  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.421  -1.900   3.282  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.496  -0.545   1.547  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.411   0.220   1.053  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.791   0.329   1.806  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.938   1.145   1.326  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.052   2.492   1.750  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.050   3.124   2.681  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.136   3.255   1.317  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.106   2.700   0.481  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.125   3.542   0.098  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.185   3.486   1.054  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.018   1.369  -0.002  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.950   0.771  -0.901  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.044   1.461  -1.371  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.732   2.068  -2.626  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.849  -0.562  -1.305  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.789  -1.330  -0.862  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.842  -0.764  -0.008  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.923   0.579   0.445  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.574   0.991  -0.245  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.770   0.530  -1.092  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.066   1.546  -2.195  0.00  0.00           C+0
HETATM   28  N   UNK     0      -2.971   0.366  -0.265  0.00  0.00           N+0
HETATM   29  C   UNK     0      -2.784  -0.690   0.749  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.902  -2.079   0.107  0.00  0.00           C+0
HETATM   31  H   UNK     0       3.744  -1.240   4.231  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.262  -2.142   4.583  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.828  -1.943   2.888  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.108  -1.571   4.504  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.195  -2.238   4.164  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.096   2.654   3.667  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.250   4.193   2.817  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.036   3.039   2.278  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.241   4.291   1.630  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.883   3.956   1.996  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.520   2.458   1.235  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.030   4.051   0.650  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.825   2.680  -2.572  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.566   2.721  -2.898  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.628   1.308  -3.408  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.600  -0.991  -1.962  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.692  -2.366  -1.174  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.021  -1.404   0.310  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.691   2.051   0.014  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.326   0.894  -0.861  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.524  -0.419  -1.584  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.898   1.209  -2.825  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.331   2.526  -1.783  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.192   1.679  -2.842  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.147   1.240   0.232  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.628  -0.576   1.442  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.966  -2.863   0.868  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.042  -2.319  -0.527  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.809  -2.150  -0.505  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1                                                       
CONECT    3    4    9    2                                                  
CONECT    4    3    5   34                                                  
CONECT    5    7    6    4                                                  
CONECT    6    5   35                                                       
CONECT    7    8    5   29                                                  
CONECT    8    7   25    9                                                  
CONECT    9   10    8    3                                                  
CONECT   10   24    9   11                                                  
CONECT   11   13   12   10                                                  
CONECT   12   11   36   37   38                                             
CONECT   13   11   14   39                                                  
CONECT   14   13   17   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   40   41   42                                             
CONECT   17   14   24   18                                                  
CONECT   18   19   17   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   43   44   45                                             
CONECT   21   18   22   46                                                  
CONECT   22   21   23   47                                                  
CONECT   23   24   22   48                                                  
CONECT   24   23   10   17                                                  
CONECT   25    8   26   49   50                                             
CONECT   26   28   25   27   51                                             
CONECT   27   26   52   53   54                                             
CONECT   28   29   26   55                                                  
CONECT   29    7   28   30   56                                             
CONECT   30   29   57   58   59                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    4                                                            
CONECT   35    6                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   16                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   20                                                            
CONECT   44   20                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   25                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   27                                                            
CONECT   54   27                                                            
CONECT   55   28                                                            
CONECT   56   29                                                            
CONECT   57   30                                                            
CONECT   58   30                                                            
CONECT   59   30                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

RDKit          3D

59 62  0  0  0  0  0  0  0  0999 V2000
    2.7361   -1.4619    3.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -0.2305    3.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -0.3605    3.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923   -1.0951    3.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -1.1849    2.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -1.8998    3.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961   -0.5452    1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106    0.2200    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905    0.3288    1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384    1.1450    1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.4922    1.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501    3.1245    2.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    3.2545    1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    2.6999    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    3.5422    0.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853    3.4855    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    1.3689   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.7706   -0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0444    1.4610   -1.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    2.0678   -2.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493   -0.5621   -1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -1.3301   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -0.7641   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    0.5790    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    0.9908   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698    0.5297   -1.0922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0664    1.5460   -2.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706    0.3663   -0.2648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841   -0.6900    0.7494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9025   -2.0785    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440   -1.2402    4.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618   -2.1421    4.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277   -1.9433    2.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078   -1.5711    4.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1946   -2.2381    4.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959    2.6535    3.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    4.1930    2.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    3.0395    2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    4.2907    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8828    3.9557    1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5204    2.4582    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0301    4.0509    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    2.6802   -2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5663    2.7213   -2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    1.3077   -3.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996   -0.9912   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924   -2.3660   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -1.4039    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912    2.0513    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263    0.8935   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237   -0.4189   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    1.2088   -2.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311    2.5262   -1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921    1.6786   -2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1470    1.2398    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280   -0.5757    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -2.8629    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421   -2.3191   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087   -2.1498   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
  8  7  1  0
  5  7  2  0
 11 13  2  0
  3  4  2  0
 13 14  1  0
 14 17  2  0
 24 10  2  0
  8 25  1  0
  7 29  1  0
 29 28  1  0
 28 26  1  0
 26 25  1  0
  9 10  1  0
 14 15  1  0
  8  9  2  0
 18 19  1  0
  9  3  1  0
 26 27  1  0
 24 17  1  0
 29 30  1  0
  3  2  1  0
 17 18  1  0
  5  6  1  0
  4  5  1  0
 11 12  1  0
 18 21  2  0
 15 16  1  0
 10 11  1  0
 19 20  1  0
 21 22  1  0
 22 23  2  0
  2  1  1  0
  4 34  1  0
 13 39  1  0
 21 46  1  0
 22 47  1  0
 29 56  1  1
 28 55  1  0
 26 51  1  6
 25 49  1  0
 25 50  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 30 57  1  0
 30 58  1  0
 30 59  1  0
  6 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 23 48  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₉NO₄

Average Mass

407.5100 Da

Monoisotopic Mass

407.20966 Da

IUPAC Name

(1S,3S)-5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-6-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol

Traditional Name

(1S,3S)-5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-6-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(=C(C(OC([H])([H])[H])=C1[H])C1=C3C([H])=C([H])C([H])=C(OC([H])([H])[H])C3=C(OC([H])([H])[H])C([H])=C1C([H])([H])[H])C([H])([H])[C@@]([H])(N([H])[C@@]2([H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H29NO4/c1-13-10-20(29-5)24-16(8-7-9-19(24)28-4)22(13)25-17-11-14(2)26-15(3)23(17)18(27)12-21(25)30-6/h7-10,12,14-15,26-27H,11H2,1-6H3/t14-,15-/m0/s1

InChI Key

RFPVCRMXYDYXBF-GJZGRUSLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ancistrocladus tectorius	JEOL database	Bringmann, G., et al, Phytochem. 91, 220 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthylisoquinolines. These are polycyclic aromatic compounds containing a naphthalene moiety linked to an isoquinoline through a CC or CN single bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Naphthylisoquinolines

Direct Parent

Naphthylisoquinolines

Alternative Parents

Substituents

Naphthylisoquinoline
Naphthalene
Tetrahydroisoquinoline
Anisole
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Benzenoid
Ether
Secondary aliphatic amine
Secondary amine
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Amine
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
logP	3.56	ALOGPS
logP	3.74	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	8.32	ChemAxon
pKa (Strongest Basic)	10.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	59.95 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	119.45 m³·mol⁻¹	ChemAxon
Polarizability	45.61 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

58922191

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72375967

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bringmann, G., et al. (2013). Bringmann, G., et al, Phytochem. 91, 220 (2013). Phytochem..

Showing NP-Card for ancistectorine A2 (NP0042380)

MOL for NP0042380 (ancistectorine A2)

3D MOL for NP0042380 (ancistectorine A2)

3D SDF for NP0042380 (ancistectorine A2)

3D-SDF for NP0042380 (ancistectorine A2)

PDB for NP0042380 (ancistectorine A2)

3D PDB for NP0042380 (ancistectorine A2)

SMILES for NP0042380 (ancistectorine A2)

INCHI for NP0042380 (ancistectorine A2)

Structure for NP0042380 (ancistectorine A2)

3D Structure for NP0042380 (ancistectorine A2)