NP-MRD: Showing NP-Card for Cryptowolidine (NP0069754)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 15:05:58 UTC

Updated at

2025-06-11 02:39:00 UTC

NP-MRD ID

NP0069754

Natural Product DOI

https://doi.org/10.57994/3073

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cryptowolidine

Description

(12S)-16-hydroxy-15-methoxy-1-methyl-5,7-dioxa-1-azapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]Icosa-2,4(8),9,13,15,17-hexaen-1-ium belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. Cryptowolidine is found in Cryptocarya oubatchensis and Cryptocarya phyllostemon. Based on a literature review very few articles have been published on (12S)-16-hydroxy-15-methoxy-1-methyl-5,7-dioxa-1-azapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]Icosa-2,4(8),9,13,15,17-hexaen-1-ium.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 48  0  0  0  0  0  0  0  0999 V2000
   -4.3625    1.5763    2.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7764    0.8473    1.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    0.1457    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    0.1361    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436   -0.5484    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603   -1.2570   -0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2958   -1.2776   -1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898   -0.5768   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5386   -0.5729   -0.8714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387   -2.0125   -1.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331   -1.4628   -1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674   -0.3068   -0.8216 N   0  0  2  0  0  4  0  0  0  0  0  0
    0.0137    0.8870   -1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752   -0.0341   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648   -0.1412   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823    0.1688   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739    0.5977    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    0.7093    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879    0.3954    0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459    0.4017    1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195   -0.6055    0.4469 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6008    0.8577    1.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3496    0.9168    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6018    0.1519   -0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1256    0.8808    3.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521    2.1865    2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1478    2.3141    2.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571    0.6907    1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988   -1.8463   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8650   -1.0825   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502   -1.9677   -2.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -3.0899   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884   -2.2633   -1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872   -1.2702   -2.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    1.4504   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    1.5351   -1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933    0.6292   -2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011   -0.4834   -2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    1.0571    2.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    0.0407    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916    1.4199    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -1.6045    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3385    0.4280    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4257    1.9793   -0.2794 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
  4  5  1  0
  5  6  2  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 17 16  2  0
 16 24  1  0
 24 23  1  0
 23 22  1  0
 16 15  1  0
 15 14  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8  3  1  0
 21  5  1  0
 14 19  1  0
 14 12  1  0
 22 17  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 21 42  1  1
 20 40  1  0
 20 41  1  0
 18 39  1  0
 23 43  1  0
 23 44  1  0
 15 38  1  0
  7 29  1  0
  9 30  1  0
M  CHG  1  12   1
M  END


  Mrv1652304282217052D          

 24 28  0  0  1  0            999 V2000
    5.0718   -0.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0428    0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3143    1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3722   -0.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    0.2978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8217    0.9818    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4598    1.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368    1.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375    0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -0.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533   -0.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085    0.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526    1.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    0.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079   -0.9556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518    1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8180    1.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261    0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649   -0.2469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  4  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  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 24  1  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_ID>
NP0069754

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(CC[N+]3(C)[C@H]2CC2=CC4=C(OCO4)C=C32)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H19NO4/c1-20-4-3-11-6-16(21)17(22-2)8-13(11)15(20)5-12-7-18-19(9-14(12)20)24-10-23-18/h6-9,15H,3-5,10H2,1-2H3/p+1/t15-,20?/m0/s1

> <INCHI_KEY>
GQIZBMAOHHBERD-OOJLDXBWSA-O

> <FORMULA>
C19H20NO4

> <MOLECULAR_WEIGHT>
326.371

> <EXACT_MASS>
326.138684548

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.8459117731462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(12S)-16-hydroxy-15-methoxy-1-methyl-5,7-dioxa-1-azapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13(18),14,16-hexaen-1-ium

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
-0.9410358804717456

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.85081795373216

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.84929169254583

> <JCHEM_PKA_STRONGEST_BASIC>
-4.517551558672842

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
100.79230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12S)-16-hydroxy-15-methoxy-1-methyl-5,7-dioxa-1-azapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13(18),14,16-hexaen-1-ium

> <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       9.467  -0.037   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.413   1.502   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.053   2.225   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.748   1.409   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.802  -0.130   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.162  -0.853   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.355  -0.657   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.406   0.556   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.267   1.833   0.000  0.00  0.00           N+1
HETATM   10  C   UNK     0       4.592   3.217   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.055   3.324   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.195   2.047   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.870   0.663   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.009  -0.614   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.473  -0.507   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.203   0.877   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.658   2.154   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.739   0.984   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.388  -1.784   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.924  -1.677   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.257   3.013   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.860   2.029   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.809   0.816   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.948  -0.461   0.000  0.00  0.00           O+0
CONECT    1    2    6   24                                                  
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8    4   10   21                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16                                                            
CONECT   19   15   20                                                       
CONECT   20   19                                                            
CONECT   21    9                                                            
CONECT   22    2   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    1                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀NO₄

Average Mass

326.3710 Da

Monoisotopic Mass

326.13868 Da

IUPAC Name

(12S)-16-hydroxy-15-methoxy-1-methyl-5,7-dioxa-1-azapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13(18),14,16-hexaen-1-ium

Traditional Name

(12S)-16-hydroxy-15-methoxy-1-methyl-5,7-dioxa-1-azapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13(18),14,16-hexaen-1-ium

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(CC[N+]3(C)[C@H]2CC2=CC4=C(OCO4)C=C32)C=C1O

InChI Identifier

InChI=1S/C19H19NO4/c1-20-4-3-11-6-16(21)17(22-2)8-13(11)15(20)5-12-7-18-19(9-14(12)20)24-10-23-18/h6-9,15H,3-5,10H2,1-2H3/p+1/t15-,20?/m0/s1

InChI Key

GQIZBMAOHHBERD-OOJLDXBWSA-O

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	UMR CNRS 8076	Le Pogam	2024-07-11	View Spectrum
HSQCTOCSY NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	UMR CNRS 8076	Le Pogam	2024-07-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	UMR CNRS 8076	Le Pogam	2024-07-11	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	UMR CNRS 8076	Le Pogam	2024-07-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3CN, experimental)	[email protected]	UMR CNRS 8076	Le Pogam	2024-07-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	UMR CNRS 8076	Le Pogam	2024-07-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	[email protected]	UMR CNRS 8076	Le Pogam	2024-07-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	[email protected]	UMR CNRS 8076	Le Pogam	2024-07-11	View Spectrum

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
Cryptocarya oubatchensis		Not Available
Cryptocarya oubatchensis	Plant	KNApSAcK
Cryptocarya phyllostemon	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydroisoquinolines

Sub Class

Not Available

Direct Parent

Tetrahydroisoquinolines

Alternative Parents

Substituents

Tetrahydroisoquinoline
Benzodioxole
Indole or derivatives
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Aralkylamine
Benzenoid
Quaternary ammonium salt
Azacycle
Oxacycle
Ether
Acetal
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Amine
Organic oxygen compound
Organic salt
Organic cation
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	1.85	ALOGPS
logP	-0.94	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	9.85	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	100.79 m³·mol⁻¹	ChemAxon
Polarizability	35.85 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163188147

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cryptowolidine (NP0069754)

MOL for NP0069754 (Cryptowolidine)

3D MOL for NP0069754 (Cryptowolidine)

3D SDF for NP0069754 (Cryptowolidine)

3D-SDF for NP0069754 (Cryptowolidine)

PDB for NP0069754 (Cryptowolidine)

3D PDB for NP0069754 (Cryptowolidine)

SMILES for NP0069754 (Cryptowolidine)

INCHI for NP0069754 (Cryptowolidine)

Structure for NP0069754 (Cryptowolidine)

3D Structure for NP0069754 (Cryptowolidine)