NP-MRD: Showing NP-Card for 13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one (NP0161116)

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Record Information

Version

2.0

Created at

2022-09-02 19:13:13 UTC

Updated at

2022-09-02 19:13:13 UTC

NP-MRD ID

NP0161116

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one

Description

13-{[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]Hexadeca-3,5(16),6,8,10(15),11,13-heptaen-2-one belongs to the class of organic compounds known as indolonaphthyridine alkaloids. These are a numerous and relatively straightforward subgroup of the b-carbolines, e.G. Canthin-6-one, in which an additional C3 unit is attached between C-1 and the indole nitrogen to form an additional ring. The group includes a few dimeric examples, such as Haplophytine. 13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one is found in Eurycoma longifolia. Based on a literature review very few articles have been published on 13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]Hexadeca-3,5(16),6,8,10(15),11,13-heptaen-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022221132D          

 29 33  0  0  0  0            999 V2000
    2.1150   -0.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    2.9353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847    3.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    3.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246    2.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1481   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452   -1.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903   -2.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5493   -2.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833   -2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284   -3.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313   -1.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   -1.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862   -1.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342   -0.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371    0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    0.9946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    1.7793    0.0000 C   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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 26  2  0  0  0  0
 26 27  1  0  0  0  0
 10 27  2  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
  5 29  1  0  0  0  0
  9 29  2  0  0  0  0
M  END

     RDKit          3D

 47 51  0  0  0  0  0  0  0  0999 V2000
   -3.3194   -3.0133    0.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994   -2.2014    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5642   -2.5238    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5286   -1.6227    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1035   -0.3727   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9183    0.6061   -0.5447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4096    1.8038   -0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0577    2.0752   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959    1.0855   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    0.9488   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015    1.8293   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886    1.4232   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569    0.1486    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976   -0.3179    0.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359    0.3011    0.2651 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9278    0.4129    1.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750    0.4077    1.4112 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7753   -0.9211    1.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1534   -0.9960    1.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521    0.7533    0.1418 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1565    0.0142    0.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    0.5208   -1.1128 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9801   -0.0090   -2.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -0.3956   -0.8189 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2316   -0.4105   -1.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   -0.7285    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -0.3315    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107   -0.9705    0.2406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7632   -0.1094   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8121   -3.5242    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5723   -1.8737    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0892    2.5814   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6364    3.0189   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9746    2.8304   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    2.0961   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    1.3325   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6257    1.1690    2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717   -0.8958    3.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750   -1.7854    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5367   -0.2639    2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3032    1.8280    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4476   -0.0659   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422    1.4912   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401   -0.4145   -2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053   -1.4195   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550   -1.3081   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612   -1.7269    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 26  2  0
 26 27  1  0
 27 10  2  0
 10 11  1  0
 11 12  2  0
 10  9  1  0
  9 29  2  0
 29 28  1  0
 28  2  1  0
  2  1  2  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
 15 24  1  0
 24 25  1  0
 24 22  1  0
 22 23  1  0
 22 20  1  0
 20 21  1  0
 20 17  1  0
 12 13  1  0
  8  9  1  0
 28 27  1  0
  5 29  1  0
 19 40  1  0
 18 38  1  0
 18 39  1  0
 17 37  1  1
 15 36  1  6
 26 47  1  0
 11 34  1  0
 12 35  1  0
  3 30  1  0
  4 31  1  0
  7 32  1  0
  8 33  1  0
 24 45  1  1
 25 46  1  0
 22 43  1  6
 23 44  1  0
 20 41  1  1
 21 42  1  0
M  END


  Mrv1652309022221132D          

 29 33  0  0  0  0            999 V2000
    2.1150   -0.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    2.9353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847    3.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    3.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246    2.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1481   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452   -1.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903   -2.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5493   -2.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833   -2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284   -3.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313   -1.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   -1.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862   -1.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342   -0.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371    0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    0.9946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    1.7793    0.0000 C   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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 26  2  0  0  0  0
 26 27  1  0  0  0  0
 10 27  2  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
  5 29  1  0  0  0  0
  9 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0161116

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=CC3=C(C=C2)C2=C4N3C(=O)C=CC4=NC=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N2O7/c23-8-14-17(25)18(26)19(27)20(29-14)28-9-1-2-10-11-5-6-21-12-3-4-15(24)22(16(11)12)13(10)7-9/h1-7,14,17-20,23,25-27H,8H2

> <INCHI_KEY>
MWPUPIWCFYQPEG-UHFFFAOYSA-N

> <FORMULA>
C20H18N2O7

> <MOLECULAR_WEIGHT>
398.371

> <EXACT_MASS>
398.111400928

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.16764572452408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,6-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
-0.7587637769999998

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196090972780919

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200140497857111

> <JCHEM_PKA_STRONGEST_BASIC>
3.871775092655865

> <JCHEM_POLAR_SURFACE_AREA>
134.27

> <JCHEM_REFRACTIVITY>
98.62200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,6-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0       3.948  -0.752   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.472   0.712   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.966   1.032   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.490   2.497   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.520   3.641   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.459   5.479   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.705   6.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.112   5.758   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.273   4.226   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.518   3.321   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.025   3.641   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.055   2.497   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.579   1.032   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.610  -0.112   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.134  -1.577   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.164  -2.721   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.688  -4.186   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.719  -5.330   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.225  -5.010   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.182  -4.506   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.706  -5.971   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.152  -3.361   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.645  -3.682   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.628  -1.897   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.597  -0.752   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.073   0.712   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.043   1.857   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       4.503   1.857   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       4.027   3.321   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   29                                                  
CONECT   10    9   11   27                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   15   25                                                  
CONECT   25   24                                                            
CONECT   26   13   27                                                       
CONECT   27   26   10   28                                                  
CONECT   28   27    2   29                                                  
CONECT   29   28    5    9                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈N₂O₇

Average Mass

398.3710 Da

Monoisotopic Mass

398.11140 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC3=C(C=C2)C2=C4N3C(=O)C=CC4=NC=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C20H18N2O7/c23-8-14-17(25)18(26)19(27)20(29-14)28-9-1-2-10-11-5-6-21-12-3-4-15(24)22(16(11)12)13(10)7-9/h1-7,14,17-20,23,25-27H,8H2

InChI Key

MWPUPIWCFYQPEG-UHFFFAOYSA-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

Species Name	Source	Reference
Eurycoma longifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolonaphthyridine alkaloids. These are a numerous and relatively straightforward subgroup of the b-carbolines, e.G. Canthin-6-one, in which an additional C3 unit is attached between C-1 and the indole nitrogen to form an additional ring. The group includes a few dimeric examples, such as Haplophytine.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Indolonaphthyridine alkaloids

Sub Class

Not Available

Direct Parent

Indolonaphthyridine alkaloids

Alternative Parents

Substituents

Indolo[3,2-1de][1,5]naphthyridine
Phenolic glycoside
Beta-carboline
Pyridoindole
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Diazanaphthalene
Naphthyridine
Indole
Pyrrolopyridine
Indole or derivatives
Indolizine
Pyridinone
Pyridine
Benzenoid
Oxane
Monosaccharide
Pyrrole
Heteroaromatic compound
Lactam
Secondary alcohol
Organoheterocyclic compound
Azacycle
Acetal
Oxacycle
Polyol
Organooxygen compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Primary 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
logP	0.53	ALOGPS
logS	-2.4	ALOGPS

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

78200759

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one (NP0161116)

MOL for NP0161116 (13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one)

3D MOL for NP0161116 (13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one)

3D SDF for NP0161116 (13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one)

3D-SDF for NP0161116 (13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one)

PDB for NP0161116 (13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one)

3D PDB for NP0161116 (13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one)

SMILES for NP0161116 (13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one)

INCHI for NP0161116 (13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one)

Structure for NP0161116 (13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one)

3D Structure for NP0161116 (13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one)