NP-MRD: Showing NP-Card for 13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-10-(sec-butyl)-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-1,4,6,8(15),11-pentaen-11-ol (NP0327607)

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Record Information

Version

2.0

Created at

2022-09-12 10:19:56 UTC

Updated at

2022-09-12 10:19:57 UTC

NP-MRD ID

NP0327607

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-10-(sec-butyl)-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-1,4,6,8(15),11-pentaen-11-ol

Description

10-(Butan-2-yl)-13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]Pentadeca-1,4,6,8(15),11-pentaen-11-ol belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. 13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-10-(sec-butyl)-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-1,4,6,8(15),11-pentaen-11-ol is found in Marinactinospora thermotolerans. Based on a literature review very few articles have been published on 10-(butan-2-yl)-13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]Pentadeca-1,4,6,8(15),11-pentaen-11-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122212192D          

 27 29  0  0  0  0            999 V2000
   -0.6714   -2.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006   -1.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467   -1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963   -1.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029   -0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940   -0.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121    0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734    0.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   -2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -1.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000   -1.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8099   -1.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315   -0.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082    0.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    1.0549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722    1.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127    2.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4312    2.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307    2.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691    0.6785    0.0000 N   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  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  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  2  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
  6 14  2  0  0  0  0
 10 14  1  0  0  0  0
 11 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
 19 16  1  4  0  0  0
 19 20  2  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
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
  9 27  1  0  0  0  0
M  END

     RDKit          3D

 58 60  0  0  0  0  0  0  0  0999 V2000
    4.4654    1.3205    1.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0212    0.2659    1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069   -0.9662    0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025   -1.9436    2.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6860   -1.5934   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719   -0.6327    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482   -1.1919    1.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -0.8746    1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024    0.0684    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136    0.6266   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033    1.5867   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    1.8528   -1.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    1.0447   -0.9447 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723    0.2940   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073    2.3587   -1.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    1.7432   -2.3777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7259    0.7586   -3.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799   -0.4962   -2.8748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    1.4547   -1.8505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    0.7346   -0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5565    0.8908   -0.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718   -0.1840   -0.0834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3649   -1.0699    0.7670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4147   -1.7845   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337   -0.5428    1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0604    0.4403    1.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023    0.2164    0.7747 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505    2.1989    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142    1.3500    2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688    0.2509    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956   -2.0994    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572   -1.5080    2.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448   -2.8621    1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993   -0.9026   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520   -1.8528   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2452   -2.5352   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -1.9225    2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176   -1.3521    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269    2.5563   -2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431    1.0046   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428    3.4394   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466    2.5225   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668    2.6339   -3.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097    1.1836   -3.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    0.6667   -4.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   -1.1814   -3.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383    1.8059   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401   -1.0039   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590   -1.9228    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236   -2.7831    0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819   -2.0394   -1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3172   -1.2080   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1840   -0.2038    2.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4087   -1.4287    2.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445    1.4836    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5874    0.5546    2.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8865    0.0696    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365    0.7083    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
 25 23  1  0
 23 24  1  0
 23 22  1  0
 22 27  1  0
 27  9  1  0
  9 10  2  0
 10 11  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  6  2  0
  6  7  1  0
  7  8  2  0
  6  3  1  0
  3  4  1  0
  3  5  1  0
  3  2  1  0
  2  1  2  3
 20 22  1  0
  8  9  1  0
 14 10  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 25 53  1  0
 25 54  1  0
 23 49  1  1
 24 50  1  0
 24 51  1  0
 24 52  1  0
 22 48  1  6
 27 58  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  6
 17 44  1  0
 17 45  1  0
 18 46  1  0
 21 47  1  0
 12 39  1  0
 13 40  1  0
  7 37  1  0
  8 38  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  5 36  1  0
  2 30  1  0
  1 28  1  0
  1 29  1  0
M  END


  Mrv1652309122212192D          

 27 29  0  0  0  0            999 V2000
   -0.6714   -2.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006   -1.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467   -1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963   -1.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029   -0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940   -0.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121    0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734    0.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   -2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -1.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000   -1.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8099   -1.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315   -0.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082    0.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    1.0549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722    1.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127    2.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4312    2.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307    2.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691    0.6785    0.0000 N   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  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  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  2  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
  6 14  2  0  0  0  0
 10 14  1  0  0  0  0
 11 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
 19 16  1  4  0  0  0
 19 20  2  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
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
  9 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0327607

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC2=C3C(CC(CO)N=C1O)=CNC3=C(C=C2)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N3O2/c1-6-13(3)19-21(27)24-15(12-26)10-14-11-23-20-16(22(4,5)7-2)8-9-17(25-19)18(14)20/h7-9,11,13,15,19,23,25-26H,2,6,10,12H2,1,3-5H3,(H,24,27)

> <INCHI_KEY>
RNSOUHHDODDYEH-UHFFFAOYSA-N

> <FORMULA>
C22H31N3O2

> <MOLECULAR_WEIGHT>
369.509

> <EXACT_MASS>
369.24162725

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.41326968600043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-(butan-2-yl)-13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.0^{4,15}]pentadeca-1,4,6,8(15),11-pentaen-11-ol

> <JCHEM_LOGP>
4.255125466

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.880761992984183

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.293566237067447

> <JCHEM_PKA_STRONGEST_BASIC>
3.246366067956929

> <JCHEM_POLAR_SURFACE_AREA>
80.64

> <JCHEM_REFRACTIVITY>
111.3371

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-10-(sec-butyl)-3,9,12-triazatricyclo[6.6.1.0^{4,15}]pentadeca-1,4,6,8(15),11-pentaen-11-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.253  -4.113   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.121  -2.578   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.274  -1.926   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.926  -3.321   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.379  -0.531   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.669  -1.273   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.801   0.261   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.196   0.914   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.244   0.035   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.326  -1.502   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.378  -2.627   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.633  -3.975   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.121  -3.683   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.931  -2.155   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.907  -2.813   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.197  -1.973   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.428  -2.898   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.845  -2.294   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       8.646  -0.499   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       8.042   0.917   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.167   1.969   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.669   1.615   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.855   3.144   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.624   4.069   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.272   3.747   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.457   5.276   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       5.169   1.267   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   27                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    6   10                                                  
CONECT   15   11   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   22    9                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₁N₃O₂

Average Mass

369.5090 Da

Monoisotopic Mass

369.24163 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC2=C3C(CC(CO)N=C1O)=CNC3=C(C=C2)C(C)(C)C=C

InChI Identifier

InChI=1S/C22H31N3O2/c1-6-13(3)19-21(27)24-15(12-26)10-14-11-23-20-16(22(4,5)7-2)8-9-17(25-19)18(14)20/h7-9,11,13,15,19,23,25-26H,2,6,10,12H2,1,3-5H3,(H,24,27)

InChI Key

RNSOUHHDODDYEH-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
Marinactinospora thermotolerans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Secondary aliphatic/aromatic amine
Benzenoid
Pyrrole
Cyclic carboximidic acid
Heteroaromatic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Azacycle
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Amine
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

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

76373772

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)-5-(2-methylbut-3-en-2-yl)-10-(sec-butyl)-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-1,4,6,8(15),11-pentaen-11-ol (NP0327607)

MOL for NP0327607 (13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-10-(sec-butyl)-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-1,4,6,8(15),11-pentaen-11-ol)

3D MOL for NP0327607 (13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-10-(sec-butyl)-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-1,4,6,8(15),11-pentaen-11-ol)

3D SDF for NP0327607 (13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-10-(sec-butyl)-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-1,4,6,8(15),11-pentaen-11-ol)

3D-SDF for NP0327607 (13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-10-(sec-butyl)-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-1,4,6,8(15),11-pentaen-11-ol)

PDB for NP0327607 (13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-10-(sec-butyl)-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-1,4,6,8(15),11-pentaen-11-ol)

3D PDB for NP0327607 (13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-10-(sec-butyl)-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-1,4,6,8(15),11-pentaen-11-ol)

SMILES for NP0327607 (13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-10-(sec-butyl)-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-1,4,6,8(15),11-pentaen-11-ol)

INCHI for NP0327607 (13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-10-(sec-butyl)-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-1,4,6,8(15),11-pentaen-11-ol)

Structure for NP0327607 (13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-10-(sec-butyl)-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-1,4,6,8(15),11-pentaen-11-ol)

3D Structure for NP0327607 (13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-10-(sec-butyl)-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-1,4,6,8(15),11-pentaen-11-ol)