NP-MRD: Showing NP-Card for 13-(hydroxymethyl)-10-isopropyl-9-methyl-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-2,4,6,8(15),11-pentaene-2,11-diol (NP0323398)

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Record Information

Version

2.0

Created at

2022-09-12 02:47:51 UTC

Updated at

2022-09-12 02:47:51 UTC

NP-MRD ID

NP0323398

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-(hydroxymethyl)-10-isopropyl-9-methyl-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-2,4,6,8(15),11-pentaene-2,11-diol

Description

13-(Hydroxymethyl)-9-methyl-10-(propan-2-yl)-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]Pentadeca-2,4(15),5,7,11-pentaene-2,11-diol belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. 13-(hydroxymethyl)-10-isopropyl-9-methyl-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-2,4,6,8(15),11-pentaene-2,11-diol is found in Streptomyces blastmyceticus. 13-(Hydroxymethyl)-9-methyl-10-(propan-2-yl)-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]Pentadeca-2,4(15),5,7,11-pentaene-2,11-diol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.0793    0.5472   -1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    0.7073   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999   -0.0129    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    0.3773    0.9586 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6665    1.4635    1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875    2.1085    2.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328    1.9768    0.9693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917    2.2265   -0.3973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9969    3.2939   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634    4.4488    0.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    0.9680   -0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886    0.0100    0.1680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3528   -0.2407   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485    0.5758    0.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4205   -1.4736   -0.7515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365   -2.0765   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227   -3.3606   -1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480   -3.7820   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412   -2.9770   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397   -1.6614    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312   -1.2768    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -0.9638    1.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240   -1.8552    2.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296    0.4002   -2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867   -0.3464   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    1.4463   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192    1.7944    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013    0.5821   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -0.1514    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -1.0026   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491    0.4021    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059    2.2311    1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762    2.6356   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958    2.9673    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165    3.4421   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059    4.6745    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439    0.4597   -1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397    1.1917   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996    0.3579    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860   -1.8482   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -3.9993   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -4.7861   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111   -3.4395    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -2.5785    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560   -1.2096    2.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570   -2.2462    2.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4 22  1  0
 22 23  1  0
 22 20  1  0
 20 19  2  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
 16 21  2  0
 21 12  1  0
 12 11  1  0
 11  8  1  0
  8  9  1  0
  9 10  1  0
  8  7  1  0
  7  5  1  0
  5  6  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  5  4  1  0
 21 20  1  0
 15 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  1
 23 44  1  0
 23 45  1  0
 23 46  1  0
 19 43  1  0
 18 42  1  0
 17 41  1  0
 12 39  1  1
 11 37  1  0
 11 38  1  0
  8 33  1  6
  9 34  1  0
  9 35  1  0
 10 36  1  0
  7 32  1  0
 15 40  1  0
M  END


  Mrv1533004161520392D          

 23 25  0  0  0  0            999 V2000
    4.4109   -2.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519   -2.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924   -2.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524   -1.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488   -1.3707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531   -0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -1.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446   -0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -0.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501    0.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517    1.2809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617    1.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    2.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797    0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711    0.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306    0.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896    0.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113   -0.4247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880   -1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906   -1.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974    0.1126    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 13 14  2  0  0  0  0
 13 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
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
 15 23  1  0  0  0  0
  7 23  1  0  0  0  0
 11 23  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0323398

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1N(C)C2=CC=CC3=C2C(CC(CO)NC1=O)C(=O)N3

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N3O3/c1-9(2)15-17(23)18-10(8-21)7-11-14-12(19-16(11)22)5-4-6-13(14)20(15)3/h4-6,9-11,15,21H,7-8H2,1-3H3,(H,18,23)(H,19,22)

> <INCHI_KEY>
KYWSVMSQMZBSDV-UHFFFAOYSA-N

> <FORMULA>
C17H23N3O3

> <MOLECULAR_WEIGHT>
317.389

> <EXACT_MASS>
317.173941613

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.88093908287554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-(hydroxymethyl)-9-methyl-10-(propan-2-yl)-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-4(15),5,7-triene-2,11-dione

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.9701887230000006

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.068086916983376

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.733236841357002

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2111708889169495

> <JCHEM_POLAR_SURFACE_AREA>
81.67000000000002

> <JCHEM_REFRACTIVITY>
89.11189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-(hydroxymethyl)-10-isopropyl-9-methyl-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-4(15),5,7-triene-2,11-dione

> <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       8.234  -5.039   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.817  -4.436   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.586  -5.361   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.631  -2.907   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.131  -2.559   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.291  -3.849   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.206  -1.328   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.158  -2.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.763  -1.553   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.631  -0.019   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.893   0.863   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.083   2.391   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.595   2.683   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.248   4.078   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.340   1.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.869   1.521   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.159   0.680   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.390   1.606   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.807   1.002   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       8.608  -0.793   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       8.004  -2.210   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.129  -3.261   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.288   0.210   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   21                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   23                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20    4   22                                                  
CONECT   22   21                                                            
CONECT   23   15    7   11                                                  
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₃N₃O₃

Average Mass

317.3890 Da

Monoisotopic Mass

317.17394 Da

IUPAC Name

13-(hydroxymethyl)-9-methyl-10-(propan-2-yl)-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-4(15),5,7-triene-2,11-dione

Traditional Name

13-(hydroxymethyl)-10-isopropyl-9-methyl-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-4(15),5,7-triene-2,11-dione

CAS Registry Number

Not Available

SMILES

CC(C)C1N(C)C2=CC=CC3=C2C(CC(CO)NC1=O)C(=O)N3

InChI Identifier

InChI=1S/C17H23N3O3/c1-9(2)15-17(23)18-10(8-21)7-11-14-12(19-16(11)22)5-4-6-13(14)20(15)3/h4-6,9-11,15,21H,7-8H2,1-3H3,(H,18,23)(H,19,22)

InChI Key

KYWSVMSQMZBSDV-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
Streptomyces blastmyceticus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Indole or derivatives
Dihydroindole
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Benzenoid
Carboxamide group
Lactam
Secondary carboxylic acid amide
Tertiary amine
Organoheterocyclic compound
Azacycle
Organic oxide
Amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Alcohol
Carbonyl group
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	0.67	ALOGPS
logP	0.97	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	11.73	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	81.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	89.11 m³·mol⁻¹	ChemAxon
Polarizability	33.88 Å³	ChemAxon
Number of Rings	3	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 13-(hydroxymethyl)-10-isopropyl-9-methyl-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-2,4,6,8(15),11-pentaene-2,11-diol (NP0323398)

MOL for NP0323398 (13-(hydroxymethyl)-10-isopropyl-9-methyl-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-2,4,6,8(15),11-pentaene-2,11-diol)

3D MOL for NP0323398 (13-(hydroxymethyl)-10-isopropyl-9-methyl-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-2,4,6,8(15),11-pentaene-2,11-diol)

3D SDF for NP0323398 (13-(hydroxymethyl)-10-isopropyl-9-methyl-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-2,4,6,8(15),11-pentaene-2,11-diol)

3D-SDF for NP0323398 (13-(hydroxymethyl)-10-isopropyl-9-methyl-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-2,4,6,8(15),11-pentaene-2,11-diol)

PDB for NP0323398 (13-(hydroxymethyl)-10-isopropyl-9-methyl-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-2,4,6,8(15),11-pentaene-2,11-diol)

3D PDB for NP0323398 (13-(hydroxymethyl)-10-isopropyl-9-methyl-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-2,4,6,8(15),11-pentaene-2,11-diol)

SMILES for NP0323398 (13-(hydroxymethyl)-10-isopropyl-9-methyl-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-2,4,6,8(15),11-pentaene-2,11-diol)

INCHI for NP0323398 (13-(hydroxymethyl)-10-isopropyl-9-methyl-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-2,4,6,8(15),11-pentaene-2,11-diol)

Structure for NP0323398 (13-(hydroxymethyl)-10-isopropyl-9-methyl-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-2,4,6,8(15),11-pentaene-2,11-diol)

3D Structure for NP0323398 (13-(hydroxymethyl)-10-isopropyl-9-methyl-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-2,4,6,8(15),11-pentaene-2,11-diol)