NP-MRD: Showing NP-Card for 10'-hydroxy-1-methoxy-1'-propanoyl-7'-oxa-2'-azaspiro[indole-3,5'-tricyclo[4.3.1.0³,⁹]decan]-2-one (NP0179548)

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Record Information

Version

2.0

Created at

2022-09-03 17:45:17 UTC

Updated at

2022-09-03 17:45:18 UTC

NP-MRD ID

NP0179548

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10'-hydroxy-1-methoxy-1'-propanoyl-7'-oxa-2'-azaspiro[indole-3,5'-tricyclo[4.3.1.0³,⁹]decan]-2-one

Description

10'-Hydroxy-1-methoxy-1'-propanoyl-1,2-dihydro-7'-oxa-2'-azaspiro[indole-3,5'-tricyclo[4.3.1.0³,⁹]Decane]-2-one belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. 10'-hydroxy-1-methoxy-1'-propanoyl-7'-oxa-2'-azaspiro[indole-3,5'-tricyclo[4.3.1.0³,⁹]decan]-2-one is found in Gelsemium elegans. 10'-Hydroxy-1-methoxy-1'-propanoyl-1,2-dihydro-7'-oxa-2'-azaspiro[indole-3,5'-tricyclo[4.3.1.0³,⁹]Decane]-2-one is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161522062D          

 26 30  0  0  0  0            999 V2000
   -1.9190   -0.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -0.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -1.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008    0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975    1.0279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    0.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851    0.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -0.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   -1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275   -0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541    1.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    1.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    2.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    1.9357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748    2.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962    2.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861    0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272   -0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222   -0.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762    0.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  9 26  1  0  0  0  0
 21 26  1  0  0  0  0
M  END

     RDKit          3D

 48 52  0  0  0  0  0  0  0  0999 V2000
    5.5938   -1.2676   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880   -0.7919   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225   -0.2107    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -0.1009    1.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    0.2386    0.3989 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6240    0.8086    1.6216 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456    1.9099    0.8856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4373    1.8158    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    0.4503    0.4877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3064   -0.3007    1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270   -0.6275    2.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843   -0.6286    1.6500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721   -1.3777    2.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960   -2.6129    2.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348   -0.0413    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353   -0.0195   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828    0.6462   -1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758    1.3176   -1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.3166   -1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2662    0.6391   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246   -0.3641   -0.4196 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0440    0.3627   -1.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965    1.3324   -1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    1.4924   -0.3247 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1637   -0.8938    0.0556 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0934   -1.7779    1.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -1.6945   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -2.0907    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110   -0.4178   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640   -1.6437   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745    0.0262   -1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861    1.0085    2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562    2.8903    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519    2.1125    1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    2.5736    0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7595   -2.8787    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429   -3.4318    2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683   -2.6654    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2748   -0.5697    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8861    0.6569   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0674    1.8691   -2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    1.8391   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -1.2563   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258    1.1043   -2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808    2.3438   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822    2.1198   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256   -1.4561   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   -1.7542    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
  9 10  1  1
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 24  5  1  0
 20 15  1  0
 25  5  1  0
 24  7  1  0
 20  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  6 32  1  0
  7 33  1  1
  8 34  1  0
  8 35  1  0
 21 43  1  6
 23 44  1  0
 23 45  1  0
 24 46  1  6
 25 47  1  6
 26 48  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
M  END


  Mrv1533004161522062D          

 26 30  0  0  0  0            999 V2000
   -1.9190   -0.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -0.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -1.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008    0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975    1.0279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    0.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851    0.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -0.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   -1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275   -0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541    1.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    1.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    2.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    1.9357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748    2.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962    2.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861    0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272   -0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222   -0.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762    0.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  9 26  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0179548

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)C12NC3CC4(C(OCC13)C2O)C(=O)N(OC)C1=CC=CC=C41

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O5/c1-3-14(22)19-11-9-26-16(15(19)23)18(8-12(11)20-19)10-6-4-5-7-13(10)21(25-2)17(18)24/h4-7,11-12,15-16,20,23H,3,8-9H2,1-2H3

> <INCHI_KEY>
KCKQVEIIPULRFW-UHFFFAOYSA-N

> <FORMULA>
C19H22N2O5

> <MOLECULAR_WEIGHT>
358.394

> <EXACT_MASS>
358.152871816

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.52271198339345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10'-hydroxy-1-methoxy-1'-propanoyl-1,2-dihydro-7'-oxa-2'-azaspiro[indole-3,5'-tricyclo[4.3.1.0³,⁹]decane]-2-one

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.7066328676666661

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.095802259251602

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.18725708083375

> <JCHEM_PKA_STRONGEST_BASIC>
7.856366186228843

> <JCHEM_POLAR_SURFACE_AREA>
88.1

> <JCHEM_REFRACTIVITY>
90.54010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10'-hydroxy-1-methoxy-1'-propanoyl-7'-oxa-2'-azaspiro[indole-3,5'-tricyclo[4.3.1.0³,⁹]decane]-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -3.582  -0.479   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.289   0.357   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.918  -0.344   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.840  -1.882   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.375   0.492   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.182   1.919   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.287   1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.502   2.375   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.969   1.781   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.705   0.212   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.666  -1.374   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.181  -1.885   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.358  -0.509   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.130   0.412   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.781   1.912   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.147   3.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.015   4.354   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       5.657   3.613   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       6.300   5.013   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.833   5.157   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.412   2.271   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.915   1.934   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.374   0.464   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.331  -0.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.828  -0.332   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.369   1.138   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13   14                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16   26                                             
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    5    7                                                  
CONECT   14   10    5   15                                                  
CONECT   15   14                                                            
CONECT   16    9   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    9   21                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₂N₂O₅

Average Mass

358.3940 Da

Monoisotopic Mass

358.15287 Da

IUPAC Name

10'-hydroxy-1-methoxy-1'-propanoyl-1,2-dihydro-7'-oxa-2'-azaspiro[indole-3,5'-tricyclo[4.3.1.0³,⁹]decane]-2-one

Traditional Name

10'-hydroxy-1-methoxy-1'-propanoyl-7'-oxa-2'-azaspiro[indole-3,5'-tricyclo[4.3.1.0³,⁹]decane]-2-one

CAS Registry Number

Not Available

SMILES

CCC(=O)C12NC3CC4(C(OCC13)C2O)C(=O)N(OC)C1=CC=CC=C41

InChI Identifier

InChI=1S/C19H22N2O5/c1-3-14(22)19-11-9-26-16(15(19)23)18(8-12(11)20-19)10-6-4-5-7-13(10)21(25-2)17(18)24/h4-7,11-12,15-16,20,23H,3,8-9H2,1-2H3

InChI Key

KCKQVEIIPULRFW-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
Gelsemium elegans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Not Available

Direct Parent

Indoles and derivatives

Alternative Parents

Substituents

Indole or derivatives
Azepane
Oxepane
Aralkylamine
Gamma-aminoketone
Oxane
Benzenoid
Alpha-aminoketone
Cyclic alcohol
Amino acid or derivatives
Azetidine
Ketone
Secondary alcohol
Secondary amine
Azacycle
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Secondary aliphatic amine
Organooxygen compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Amine
Organonitrogen compound
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
logP	0.71	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	13.19	ChemAxon
pKa (Strongest Basic)	7.86	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	88.1 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	90.54 m³·mol⁻¹	ChemAxon
Polarizability	36.52 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

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

75051795

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10'-hydroxy-1-methoxy-1'-propanoyl-7'-oxa-2'-azaspiro[indole-3,5'-tricyclo[4.3.1.0³,⁹]decan]-2-one (NP0179548)

MOL for NP0179548 (10'-hydroxy-1-methoxy-1'-propanoyl-7'-oxa-2'-azaspiro[indole-3,5'-tricyclo[4.3.1.0³,⁹]decan]-2-one)

3D MOL for NP0179548 (10'-hydroxy-1-methoxy-1'-propanoyl-7'-oxa-2'-azaspiro[indole-3,5'-tricyclo[4.3.1.0³,⁹]decan]-2-one)

3D SDF for NP0179548 (10'-hydroxy-1-methoxy-1'-propanoyl-7'-oxa-2'-azaspiro[indole-3,5'-tricyclo[4.3.1.0³,⁹]decan]-2-one)

3D-SDF for NP0179548 (10'-hydroxy-1-methoxy-1'-propanoyl-7'-oxa-2'-azaspiro[indole-3,5'-tricyclo[4.3.1.0³,⁹]decan]-2-one)

PDB for NP0179548 (10'-hydroxy-1-methoxy-1'-propanoyl-7'-oxa-2'-azaspiro[indole-3,5'-tricyclo[4.3.1.0³,⁹]decan]-2-one)

3D PDB for NP0179548 (10'-hydroxy-1-methoxy-1'-propanoyl-7'-oxa-2'-azaspiro[indole-3,5'-tricyclo[4.3.1.0³,⁹]decan]-2-one)

SMILES for NP0179548 (10'-hydroxy-1-methoxy-1'-propanoyl-7'-oxa-2'-azaspiro[indole-3,5'-tricyclo[4.3.1.0³,⁹]decan]-2-one)

INCHI for NP0179548 (10'-hydroxy-1-methoxy-1'-propanoyl-7'-oxa-2'-azaspiro[indole-3,5'-tricyclo[4.3.1.0³,⁹]decan]-2-one)

Structure for NP0179548 (10'-hydroxy-1-methoxy-1'-propanoyl-7'-oxa-2'-azaspiro[indole-3,5'-tricyclo[4.3.1.0³,⁹]decan]-2-one)

3D Structure for NP0179548 (10'-hydroxy-1-methoxy-1'-propanoyl-7'-oxa-2'-azaspiro[indole-3,5'-tricyclo[4.3.1.0³,⁹]decan]-2-one)