NP-MRD: Showing NP-Card for 10-Hydroxyscandine (NP0066825)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 11:03:33 UTC

Updated at

2022-04-28 11:03:33 UTC

NP-MRD ID

NP0066825

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-Hydroxyscandine

Description

10-Hydroxyscandine belongs to the class of organic compounds known as melodinus alkaloids. These are alkaloids with a structure that is based on the melodinus skeleton. This backbone is a pentacyclic structure that contains a tetrahydroquinoline and an indolizine joined to each other through a cyclopentane. 10-Hydroxyscandine is found in Melodinus fusiformis, Melodinus hemsleyanus and Melodinus tenuicaudatus. 10-Hydroxyscandine was first documented in 2016 (PMID: 26186199). Based on a literature review very few articles have been published on 10-Hydroxyscandine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282213032D          

 27 31  0  0  1  0            999 V2000
   -0.0412   -0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6251   -0.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842   -1.6041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9682   -1.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7555   -0.2242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -0.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029   -1.3967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5730   -2.2114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7580   -2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -2.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836   -3.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9841   -2.4364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140   -1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734   -1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033   -0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738    0.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5037    0.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -3.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -3.7435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615   -3.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471   -4.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -2.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 10 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 26  1  1  0  0  0
 26 27  2  0  0  0  0
M  END

     RDKit          3D

 49 53  0  0  0  0  0  0  0  0999 V2000
   -2.2016   -0.7875   -3.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702   -1.3138   -1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974   -0.4685   -0.7898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5573   -0.2574   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333   -1.0848    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537   -2.2228    1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958   -1.7947    1.2103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -1.2482    2.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432   -0.1651    2.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6262    0.0611    0.5721 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9720   -0.1723   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.4714    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937   -1.8170   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -3.0871   -0.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144   -0.8565   -1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289    0.4374   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930    0.7610   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2095    2.0735   -0.8612 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531    2.3882   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722    3.6225   -0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    1.3050    0.0842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0583    1.9072    0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122    1.5389    2.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501    2.9829    0.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7906    3.6528    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157    0.8092   -1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346   -1.0956    0.0757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5190    0.2400   -2.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124   -1.3867   -3.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561   -2.3558   -2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917    0.5740   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800   -0.9474    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506   -3.0647    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798   -2.6472    2.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951   -2.0869    2.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892   -0.9079    3.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964   -0.5240    2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591    0.7515    2.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278   -2.2423    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789   -3.8252   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3674   -1.1322   -1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293    1.1424   -1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719    2.8008   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120    3.0195    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797    4.0977    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013    4.5006    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700    0.5446   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014    1.5443   -1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3229   -1.7924   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 22  1  0
 22 23  2  0
 21 22  1  1
 21 26  1  0
  3 26  1  6
  3  2  1  0
  2  1  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 27  1  0
 10 11  1  0
 11 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 17 16  1  0
 16 15  2  0
 15 13  1  0
 13 14  1  0
 13 12  2  0
 10 21  1  0
 12 11  1  0
 19 21  1  0
 27  3  1  0
 27  7  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
  2 30  1  0
  1 28  1  0
  1 29  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 27 49  1  6
 18 43  1  0
 16 42  1  0
 15 41  1  0
 14 40  1  0
 12 39  1  0
M  END


  Mrv1652304282213032D          

 27 31  0  0  1  0            999 V2000
   -0.0412   -0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6251   -0.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842   -1.6041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9682   -1.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7555   -0.2242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -0.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029   -1.3967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5730   -2.2114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7580   -2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -2.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836   -3.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9841   -2.4364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140   -1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734   -1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033   -0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738    0.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5037    0.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -3.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -3.7435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615   -3.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471   -4.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -2.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 10 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 26  1  1  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0066825

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]12C[C@]3(C=C)C=CCN4CC[C@]1([C@H]34)C1=C(NC2=O)C=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O4/c1-3-19-7-4-9-23-10-8-20(16(19)23)14-11-13(24)5-6-15(14)22-17(25)21(20,12-19)18(26)27-2/h3-7,11,16,24H,1,8-10,12H2,2H3,(H,22,25)/t16-,19-,20+,21+/m0/s1

> <INCHI_KEY>
LGEFXJCPQAMQOD-VRXWPRPYSA-N

> <FORMULA>
C21H22N2O4

> <MOLECULAR_WEIGHT>
366.417

> <EXACT_MASS>
366.157957196

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.62113618942903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1S,10R,12S,19S)-12-ethenyl-4-hydroxy-9-oxo-8,16-diazapentacyclo[10.6.1.0^{1,10}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
1.6722874344337428

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.589710872694106

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.384112536638447

> <JCHEM_PKA_STRONGEST_BASIC>
8.004422747964448

> <JCHEM_POLAR_SURFACE_AREA>
78.87000000000002

> <JCHEM_REFRACTIVITY>
102.4086

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,10R,12S,19S)-12-ethenyl-4-hydroxy-9-oxo-8,16-diazapentacyclo[10.6.1.0^{1,10}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -0.077  -0.018   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.167  -1.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -2.594   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.717  -2.994   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.807  -1.906   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.410  -0.419   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.571  -0.146   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.269  -1.519   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.179  -2.607   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.936  -4.128   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.415  -4.367   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.132  -5.098   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.889  -6.619   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       5.570  -4.548   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       5.813  -3.027   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.617  -2.057   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.860  -0.536   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.298   0.014   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.494  -0.956   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.251  -2.477   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.540   1.535   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.536  -5.615   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.234  -6.988   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.048  -6.012   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.648  -7.499   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.253  -4.190   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.774  -3.948   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11   26                                             
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5   10   16                                             
CONECT   10    9   11   12   22                                             
CONECT   11   10    4                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15    9   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18                                                            
CONECT   22   10   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26    4   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂N₂O₄

Average Mass

366.4170 Da

Monoisotopic Mass

366.15796 Da

IUPAC Name

methyl (1S,10R,12S,19S)-12-ethenyl-4-hydroxy-9-oxo-8,16-diazapentacyclo[10.6.1.0^{1,10}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

Traditional Name

methyl (1S,10R,12S,19S)-12-ethenyl-4-hydroxy-9-oxo-8,16-diazapentacyclo[10.6.1.0^{1,10}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]12C[C@]3(C=C)C=CCN4CC[C@]1([C@H]34)C1=C(NC2=O)C=CC(O)=C1

InChI Identifier

InChI=1S/C21H22N2O4/c1-3-19-7-4-9-23-10-8-20(16(19)23)14-11-13(24)5-6-15(14)22-17(25)21(20,12-19)18(26)27-2/h3-7,11,16,24H,1,8-10,12H2,2H3,(H,22,25)/t16-,19-,20+,21+/m0/s1

InChI Key

LGEFXJCPQAMQOD-VRXWPRPYSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Melodinus fusiformis	Plant	KNApSAcK
Melodinus hemsleyanus	Plant	KNApSAcK
Melodinus tenuicaudatus	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as melodinus alkaloids. These are alkaloids with a structure that is based on the melodinus skeleton. This backbone is a pentacyclic structure that contains a tetrahydroquinoline and an indolizine joined to each other through a cyclopentane.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Melodinus alkaloids

Sub Class

Not Available

Direct Parent

Melodinus alkaloids

Alternative Parents

Substituents

Melodinus skeleton
Tetrahydroquinolone
Quinolone
Tetrahydroquinoline
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
N-alkylpyrrolidine
Benzenoid
Pyrrolidine
Methyl ester
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Lactam
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Amine
Hydrocarbon derivative
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	2.21	ALOGPS
logP	1.67	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.38	ChemAxon
pKa (Strongest Basic)	8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	78.87 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	102.41 m³·mol⁻¹	ChemAxon
Polarizability	37.62 Å³	ChemAxon
Number of Rings	5	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

C00024475

Chemspider ID

28424505

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12082289

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang PZ, Zhang YM, Gu J, Zhang GL: Two new alkaloids from Melodinus hemsleyanus Diels. Nat Prod Res. 2016;30(2):162-7. doi: 10.1080/14786419.2015.1046067. Epub 2015 Jul 17. [PubMed:26186199 ]

Showing NP-Card for 10-Hydroxyscandine (NP0066825)

MOL for NP0066825 (10-Hydroxyscandine)

3D MOL for NP0066825 (10-Hydroxyscandine)

3D SDF for NP0066825 (10-Hydroxyscandine)

3D-SDF for NP0066825 (10-Hydroxyscandine)

PDB for NP0066825 (10-Hydroxyscandine)

3D PDB for NP0066825 (10-Hydroxyscandine)

SMILES for NP0066825 (10-Hydroxyscandine)

INCHI for NP0066825 (10-Hydroxyscandine)

Structure for NP0066825 (10-Hydroxyscandine)

3D Structure for NP0066825 (10-Hydroxyscandine)