NP-MRD: Showing NP-Card for (3ar,3bs,6s,6ar,7s,9as,11as)-7,8-dimethyl-6-(2-methylpropyl)-1h,6h,6ah,7h,9ah,10h,11h,11ah-indeno[5,4-d]isoindole-3a,4-diol (NP0235548)

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Record Information

Version

2.0

Created at

2022-09-06 18:12:53 UTC

Updated at

2022-09-06 18:12:53 UTC

NP-MRD ID

NP0235548

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3ar,3bs,6s,6ar,7s,9as,11as)-7,8-dimethyl-6-(2-methylpropyl)-1h,6h,6ah,7h,9ah,10h,11h,11ah-indeno[5,4-d]isoindole-3a,4-diol

Description

(1S,2R,6S,9S,12S,13R,14S)-11,12-dimethyl-14-(2-methylpropyl)-15-azatetracyclo[7.7.0.0¹,¹³.0²,⁶]Hexadeca-3,10,15-triene-2,16-diol belongs to the class of organic compounds known as isoindoles and derivatives. These are polycyclic compounds containing an isoindole moiety, which is structurally characterized by a cyclohexadiene fused to a pyrrole ring. Based on a literature review very few articles have been published on (1S,2R,6S,9S,12S,13R,14S)-11,12-dimethyl-14-(2-methylpropyl)-15-azatetracyclo[7.7.0.0¹,¹³.0²,⁶]Hexadeca-3,10,15-triene-2,16-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062220122D          

 24 27  0  0  1  0            999 V2000
   -0.9745    0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097    0.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    1.1079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6024    1.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    1.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    1.0342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6053    0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350    0.4963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7863   -0.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386    0.3757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3372    0.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331    0.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867   -0.6552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -0.9568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5155   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012   -2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -2.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409   -3.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0947   -0.3197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2705   -0.2829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3459   -0.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 17  1  6  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  6  0  0  0
M  END

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   -0.4648   -3.7734   -1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   -2.5869   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -2.5861    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111   -1.2830    0.4367 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3758   -1.3208    1.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646   -0.0343    1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051    1.1856    1.7382 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2469    2.3329    1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    2.0280   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620    1.3474   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040    1.1470    0.5407 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5539    2.2488    0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370   -0.1463    0.4825 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2648   -0.1843    1.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187    0.0665    2.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379   -0.4918    1.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599   -0.7140   -0.1622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7692   -0.0277   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957    1.4579   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1042    1.9276   -1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655    1.8132    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553   -0.2332   -0.7235 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2247   -1.2759   -1.7228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6780   -1.2241   -2.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929   -4.1307   -2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -3.5860   -1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126   -4.5979   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -3.4803    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -1.0749   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603   -1.4137    2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -2.1360    1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239    0.0059    2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8447   -0.0214    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353    1.4911    2.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    2.2745    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927    3.2712    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749    2.3185   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    1.0258   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    2.5580    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397    0.5181    3.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -1.8023   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465   -0.2314   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7063   -0.4047   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    1.9988   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131    1.7388   -2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937    1.2360   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3216    2.9617   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455    2.5848    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525    0.9059    1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370    2.0933    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    0.7619   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629   -1.0588   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783   -1.8416   -2.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672   -1.4980   -3.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416   -0.1396   -3.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 21  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 14  2  0
 14 15  1  0
 13 14  1  1
 13 22  1  0
 22 23  1  0
 23 24  1  0
 23  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  1
 22 17  1  0
 11  7  1  0
  4 13  1  0
 11 13  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 19 44  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 18 42  1  0
 18 43  1  0
 17 41  1  1
 15 40  1  0
 22 51  1  6
 23 52  1  6
 24 53  1  0
 24 54  1  0
 24 55  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  6
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  1
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 12 39  1  0
M  END


  Mrv1652309062220122D          

 24 27  0  0  1  0            999 V2000
   -0.9745    0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097    0.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    1.1079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6024    1.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    1.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    1.0342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6053    0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350    0.4963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7863   -0.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386    0.3757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3372    0.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331    0.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867   -0.6552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -0.9568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5155   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012   -2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -2.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409   -3.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0947   -0.3197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2705   -0.2829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3459   -0.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 17  1  6  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0235548

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H]1N=C(O)[C@]23[C@H]1[C@H](C)C(C)=C[C@@H]2CC[C@H]1CC=C[C@@]31O

> <INCHI_IDENTIFIER>
InChI=1S/C21H31NO2/c1-12(2)10-17-18-14(4)13(3)11-16-8-7-15-6-5-9-20(15,24)21(16,18)19(23)22-17/h5,9,11-12,14-18,24H,6-8,10H2,1-4H3,(H,22,23)/t14-,15-,16+,17+,18+,20+,21-/m1/s1

> <INCHI_KEY>
LXXXTHQCFDZRDD-KCJZHZCVSA-N

> <FORMULA>
C21H31NO2

> <MOLECULAR_WEIGHT>
329.484

> <EXACT_MASS>
329.235479242

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.12117856576135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,6S,9S,12S,13R,14S)-11,12-dimethyl-14-(2-methylpropyl)-15-azatetracyclo[7.7.0.0^{1,13}.0^{2,6}]hexadeca-3,10,15-triene-2,16-diol

> <JCHEM_LOGP>
2.9883244006815777

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.770359167154613

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5291931893984994

> <JCHEM_PKA_STRONGEST_BASIC>
5.981113108902697

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
98.02420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6S,9S,12S,13R,14S)-11,12-dimethyl-14-(2-methylpropyl)-15-azatetracyclo[7.7.0.0^{1,13}.0^{2,6}]hexadeca-3,10,15-triene-2,16-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.819   0.957   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.205   0.839   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.624   2.137   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.162   2.068   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.991   3.366   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.530   3.297   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.239   1.931   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.730   1.543   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.822   0.006   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.389  -0.557   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.732   0.927   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.334  -0.390   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.872   0.701   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.363   0.314   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.848   1.073   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       4.455  -1.223   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.022  -1.786   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.829  -3.444   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.549  -4.914   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.085  -5.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.690  -6.193   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.043  -0.597   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.505  -0.528   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.646  -1.785   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7   12   13                                             
CONECT   12   11                                                            
CONECT   13   11    4   14   22                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   13   23                                                  
CONECT   23   22    2   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₁NO₂

Average Mass

329.4840 Da

Monoisotopic Mass

329.23548 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1N=C(O)[C@]23[C@H]1[C@H](C)C(C)=C[C@@H]2CC[C@H]1CC=C[C@@]31O

InChI Identifier

InChI=1S/C21H31NO2/c1-12(2)10-17-18-14(4)13(3)11-16-8-7-15-6-5-9-20(15,24)21(16,18)19(23)22-17/h5,9,11-12,14-18,24H,6-8,10H2,1-4H3,(H,22,23)/t14-,15-,16+,17+,18+,20+,21-/m1/s1

InChI Key

LXXXTHQCFDZRDD-KCJZHZCVSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindoles and derivatives. These are polycyclic compounds containing an isoindole moiety, which is structurally characterized by a cyclohexadiene fused to a pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Not Available

Direct Parent

Isoindoles and derivatives

Alternative Parents

Substituents

Isoindole or derivatives
Cyclic carboximidic acid
Tertiary alcohol
Pyrroline
Cyclic alcohol
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

78438701

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588751

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3ar,3bs,6s,6ar,7s,9as,11as)-7,8-dimethyl-6-(2-methylpropyl)-1h,6h,6ah,7h,9ah,10h,11h,11ah-indeno[5,4-d]isoindole-3a,4-diol (NP0235548)

MOL for NP0235548 ((3ar,3bs,6s,6ar,7s,9as,11as)-7,8-dimethyl-6-(2-methylpropyl)-1h,6h,6ah,7h,9ah,10h,11h,11ah-indeno[5,4-d]isoindole-3a,4-diol)

3D MOL for NP0235548 ((3ar,3bs,6s,6ar,7s,9as,11as)-7,8-dimethyl-6-(2-methylpropyl)-1h,6h,6ah,7h,9ah,10h,11h,11ah-indeno[5,4-d]isoindole-3a,4-diol)

3D SDF for NP0235548 ((3ar,3bs,6s,6ar,7s,9as,11as)-7,8-dimethyl-6-(2-methylpropyl)-1h,6h,6ah,7h,9ah,10h,11h,11ah-indeno[5,4-d]isoindole-3a,4-diol)

3D-SDF for NP0235548 ((3ar,3bs,6s,6ar,7s,9as,11as)-7,8-dimethyl-6-(2-methylpropyl)-1h,6h,6ah,7h,9ah,10h,11h,11ah-indeno[5,4-d]isoindole-3a,4-diol)

PDB for NP0235548 ((3ar,3bs,6s,6ar,7s,9as,11as)-7,8-dimethyl-6-(2-methylpropyl)-1h,6h,6ah,7h,9ah,10h,11h,11ah-indeno[5,4-d]isoindole-3a,4-diol)

3D PDB for NP0235548 ((3ar,3bs,6s,6ar,7s,9as,11as)-7,8-dimethyl-6-(2-methylpropyl)-1h,6h,6ah,7h,9ah,10h,11h,11ah-indeno[5,4-d]isoindole-3a,4-diol)

SMILES for NP0235548 ((3ar,3bs,6s,6ar,7s,9as,11as)-7,8-dimethyl-6-(2-methylpropyl)-1h,6h,6ah,7h,9ah,10h,11h,11ah-indeno[5,4-d]isoindole-3a,4-diol)

INCHI for NP0235548 ((3ar,3bs,6s,6ar,7s,9as,11as)-7,8-dimethyl-6-(2-methylpropyl)-1h,6h,6ah,7h,9ah,10h,11h,11ah-indeno[5,4-d]isoindole-3a,4-diol)

Structure for NP0235548 ((3ar,3bs,6s,6ar,7s,9as,11as)-7,8-dimethyl-6-(2-methylpropyl)-1h,6h,6ah,7h,9ah,10h,11h,11ah-indeno[5,4-d]isoindole-3a,4-diol)

3D Structure for NP0235548 ((3ar,3bs,6s,6ar,7s,9as,11as)-7,8-dimethyl-6-(2-methylpropyl)-1h,6h,6ah,7h,9ah,10h,11h,11ah-indeno[5,4-d]isoindole-3a,4-diol)