NP-MRD: Showing NP-Card for 12-hydroxy-1-(2-methylbut-3-en-2-yl)-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione (NP0215131)

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Record Information

Version

2.0

Created at

2022-09-05 14:37:39 UTC

Updated at

2022-09-05 14:37:39 UTC

NP-MRD ID

NP0215131

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-hydroxy-1-(2-methylbut-3-en-2-yl)-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione

Description

12-Hydroxy-1-(2-methylbut-3-en-2-yl)-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]Nonadeca-13,15,17-triene-3,9-dione belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. 12-hydroxy-1-(2-methylbut-3-en-2-yl)-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione is found in Penicillium griseofulvum. 12-Hydroxy-1-(2-methylbut-3-en-2-yl)-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]Nonadeca-13,15,17-triene-3,9-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241512242D          

 27 31  0  0  0  0            999 V2000
    3.0867    0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149    0.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432    0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273   -0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641   -0.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    1.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754    0.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171    1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2819    0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9322    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8178    2.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530    2.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027    1.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    1.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9779    2.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0174    2.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758    2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902    1.3914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    0.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751    1.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    0.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    1.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482    2.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606    2.0102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    3.3348    0.0000 O   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  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END

     RDKit          3D

 52 56  0  0  0  0  0  0  0  0999 V2000
   -3.8626   -0.7710   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052   -1.0515    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -1.4532   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844   -2.0981   -1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9168   -2.4807    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713   -0.2502   -0.0419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5612    0.2274    1.3493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443    1.1363    1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539    1.6398    2.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3899    2.5370    2.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    2.9696    1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873    2.4950    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443    1.5916    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800    0.9630   -0.7167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7405    0.7032   -1.9331 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223    1.9122   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    0.9472   -1.2445 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4480    1.3249   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735    2.5422   -0.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    0.3709   -0.6933 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    0.4328   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095   -0.8792    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392   -1.7008    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638   -1.0310   -0.8669 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7136   -1.3395   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774   -2.5349   -0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056   -0.3501   -0.6335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8056   -0.4863    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602   -0.7745   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032   -0.9930    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325   -3.1742   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151   -1.5370   -2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170   -2.1816   -1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905   -3.4863    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408   -2.6742    1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -2.1487    1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919   -0.0197    2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551    1.2941    3.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107    2.8979    3.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5846    3.6752    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877    2.8417   -0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398    1.1801   -2.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559    2.3997    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171    2.6371   -1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    0.8314   -2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1161    1.2449    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4843    0.5767   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0235   -1.4295   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5821   -0.7871    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.5722    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301   -2.7648   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056   -1.4028   -1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  5  1  0
  3  2  1  0
  2  1  2  3
  6  3  1  1
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 27  1  0
 27 25  1  0
 25 26  2  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 18  1  0
 18 19  2  0
 14  6  1  0
 18 17  1  0
 27  6  1  0
 20 24  1  0
 13  8  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
  7 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  6
 24 52  1  6
 23 50  1  0
 23 51  1  0
 22 48  1  0
 22 49  1  0
 21 46  1  0
 21 47  1  0
M  END


  Mrv1533004241512242D          

 27 31  0  0  0  0            999 V2000
    3.0867    0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149    0.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432    0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273   -0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641   -0.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    1.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754    0.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171    1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2819    0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9322    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8178    2.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530    2.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027    1.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    1.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9779    2.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0174    2.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758    2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902    1.3914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    0.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751    1.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    0.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    1.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482    2.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606    2.0102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    3.3348    0.0000 O   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  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0215131

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(C=C)C12NC3=CC=CC=C3C1(O)CC1N2C(=O)C2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O3/c1-4-19(2,3)21-20(27,13-8-5-6-9-14(13)22-21)12-16-17(25)23-11-7-10-15(23)18(26)24(16)21/h4-6,8-9,15-16,22,27H,1,7,10-12H2,2-3H3

> <INCHI_KEY>
YAQYEBABECUWBT-UHFFFAOYSA-N

> <FORMULA>
C21H25N3O3

> <MOLECULAR_WEIGHT>
367.449

> <EXACT_MASS>
367.189591677

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.001760148768824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-hydroxy-1-(2-methylbut-3-en-2-yl)-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.5971603076666674

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.49271072904763

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.44237737656577

> <JCHEM_PKA_STRONGEST_BASIC>
0.8090115073643842

> <JCHEM_POLAR_SURFACE_AREA>
72.88

> <JCHEM_REFRACTIVITY>
101.65049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-hydroxy-1-(2-methylbut-3-en-2-yl)-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       5.762   1.693   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.121   0.970   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.481   0.246   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.398  -0.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.213  -1.696   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.845   2.329   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       8.914   1.221   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      10.299   1.895   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.726   1.318   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.940   2.265   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.727   3.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.299   4.368   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.085   3.420   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.568   3.689   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.292   5.048   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.499   4.797   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.115   4.122   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       6.328   2.597   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       5.114   1.650   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.328   0.125   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.687   2.227   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.302   1.553   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.233   2.661   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.957   4.021   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       3.473   3.752   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       4.687   4.700   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.474   6.225   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    6                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7   14   18                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13    6   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17    6   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21   26                                                  
CONECT   26   25   17   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

C₂₁H₂₅N₃O₃

Average Mass

367.4490 Da

Monoisotopic Mass

367.18959 Da

IUPAC Name

12-hydroxy-1-(2-methylbut-3-en-2-yl)-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione

Traditional Name

12-hydroxy-1-(2-methylbut-3-en-2-yl)-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione

CAS Registry Number

Not Available

SMILES

CC(C)(C=C)C12NC3=CC=CC=C3C1(O)CC1N2C(=O)C2CCCN2C1=O

InChI Identifier

InChI=1S/C21H25N3O3/c1-4-19(2,3)21-20(27,13-8-5-6-9-14(13)22-21)12-16-17(25)23-11-7-10-15(23)18(26)24(16)21/h4-6,8-9,15-16,22,27H,1,7,10-12H2,2-3H3

InChI Key

YAQYEBABECUWBT-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
Penicillium griseofulvum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting 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

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Alpha-amino acid or derivatives
Indole
Dihydroindole
Dioxopiperazine
2,5-dioxopiperazine
N-alkylpiperazine
1,4-diazinane
Piperazine
Benzenoid
Pyrrolidine
Pyrrole
Tertiary carboxylic acid amide
Tertiary alcohol
Carboxamide group
Lactam
Azacycle
Carboxylic acid derivative
Amine
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organic nitrogen compound
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	1.49	ALOGPS
logP	1.6	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.44	ChemAxon
pKa (Strongest Basic)	0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.88 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	101.65 m³·mol⁻¹	ChemAxon
Polarizability	39 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

13071613

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-hydroxy-1-(2-methylbut-3-en-2-yl)-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione (NP0215131)

MOL for NP0215131 (12-hydroxy-1-(2-methylbut-3-en-2-yl)-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione)

3D MOL for NP0215131 (12-hydroxy-1-(2-methylbut-3-en-2-yl)-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione)

3D SDF for NP0215131 (12-hydroxy-1-(2-methylbut-3-en-2-yl)-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione)

3D-SDF for NP0215131 (12-hydroxy-1-(2-methylbut-3-en-2-yl)-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione)

PDB for NP0215131 (12-hydroxy-1-(2-methylbut-3-en-2-yl)-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione)

3D PDB for NP0215131 (12-hydroxy-1-(2-methylbut-3-en-2-yl)-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione)

SMILES for NP0215131 (12-hydroxy-1-(2-methylbut-3-en-2-yl)-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione)

INCHI for NP0215131 (12-hydroxy-1-(2-methylbut-3-en-2-yl)-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione)

Structure for NP0215131 (12-hydroxy-1-(2-methylbut-3-en-2-yl)-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione)

3D Structure for NP0215131 (12-hydroxy-1-(2-methylbut-3-en-2-yl)-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione)