NP-MRD: Showing NP-Card for (3as,8ar)-3a-[(3as,8ar)-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indol-3a-yl]-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indole (NP0202431)

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Record Information

Version

2.0

Created at

2022-09-04 21:38:54 UTC

Updated at

2022-09-04 21:38:54 UTC

NP-MRD ID

NP0202431

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3as,8ar)-3a-[(3as,8ar)-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indol-3a-yl]-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indole

Description

Isochimonanthine 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. (3as,8ar)-3a-[(3as,8ar)-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indol-3a-yl]-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indole is found in Argostemma yappii. Based on a literature review very few articles have been published on Isochimonanthine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042223382D          

 26 31  0  0  1  0            999 V2000
    2.7792    2.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955    1.5608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723    1.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758    1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398    0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6003   -0.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969   -0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329    0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081    0.2834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1686   -0.5061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8264   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033   -0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638   -1.2693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390   -1.2855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7812   -1.7835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975   -2.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044   -1.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009   -1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631   -0.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236   -0.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7798    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503   -0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129    1.0466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377    1.0629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 10 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
  2 26  1  0  0  0  0
  9 26  1  0  0  0  0
M  END

     RDKit          3D

 52 57  0  0  0  0  0  0  0  0999 V2000
    3.9324   -1.1278   -1.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446   -0.4158   -1.1005 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893    0.7559   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    1.7748   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580    2.8276    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    2.8568    1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060    1.8333    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368    0.7717    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589   -0.4617   -0.1684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8092   -0.4749   -0.0887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4551   -1.7293   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8895   -2.5768    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046   -1.7588    1.6961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -0.4796    1.3634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2901    0.4997    1.4743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1108    0.7451    2.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009    1.2099    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    2.2927   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916    2.8434   -1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389    2.2824   -2.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    1.1959   -1.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415    0.6534   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -1.6875    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464   -2.7385   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759   -2.1090   -1.7136 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295   -0.7206   -1.4690 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6318   -0.4851   -2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547   -1.5537   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288   -1.9498   -2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5003    1.7258   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797    3.6242    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    3.6872    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180    1.9027    1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124   -1.4979   -1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   -2.3495   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -3.4841    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340   -2.9721    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366   -2.1656    2.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -0.3501    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1977    0.8360    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654   -0.1138    3.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636    1.6354    3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814    2.7266    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8372    3.6888   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921    2.6844   -3.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832    0.8242   -2.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163   -2.0193    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224   -1.3452    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -3.0444   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820   -3.6649   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836   -2.5283   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244   -0.0734   -2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 26  1  0
 26 25  1  0
 25 24  1  0
 24 23  1  0
  9 23  1  1
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  3  2  1  0
 14 10  1  0
 22 17  1  0
  9 26  1  0
  3  8  1  0
 22 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 26 52  1  6
 25 51  1  0
 24 49  1  0
 24 50  1  0
 23 47  1  0
 23 48  1  0
  7 33  1  0
  6 32  1  0
  5 31  1  0
  4 30  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  1
 16 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
M  END


  Mrv1652309042223382D          

 26 31  0  0  1  0            999 V2000
    2.7792    2.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955    1.5608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723    1.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758    1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398    0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6003   -0.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969   -0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329    0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081    0.2834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1686   -0.5061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8264   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033   -0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638   -1.2693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390   -1.2855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7812   -1.7835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975   -2.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044   -1.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009   -1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631   -0.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236   -0.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7798    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503   -0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129    1.0466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377    1.0629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 10 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
  2 26  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0202431

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1[C@H]2NCC[C@]2(C2=CC=CC=C12)[C@@]12CCN[C@@H]1N(C)C1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N4/c1-25-17-9-5-3-7-15(17)21(11-13-23-19(21)25)22-12-14-24-20(22)26(2)18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21-,22-/m1/s1

> <INCHI_KEY>
JKUVEXHEQZKNSO-GXRSIYKFSA-N

> <FORMULA>
C22H26N4

> <MOLECULAR_WEIGHT>
346.478

> <EXACT_MASS>
346.215746853

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.048309214652306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,8aR)-3a-[(3aS,8aR)-8-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl]-8-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indole

> <JCHEM_LOGP>
3.351324026666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.879119906626869

> <JCHEM_POLAR_SURFACE_AREA>
30.54

> <JCHEM_REFRACTIVITY>
105.78839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,8aR)-3a-[(3aS,8aR)-8-methyl-1H,2H,3H,8aH-pyrrolo[2,3-b]indol-3a-yl]-8-methyl-1H,2H,3H,8aH-pyrrolo[2,3-b]indole

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       5.188   4.453   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       5.218   2.914   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.482   2.033   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.981   2.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.034   1.259   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.587  -0.215   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.088  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.035   0.559   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.495   0.529   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.048  -0.945   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.276  -0.015   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.539  -0.896   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.092  -2.369   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.553  -2.400   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.325  -3.329   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.355  -4.869   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.062  -2.449   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.562  -2.799   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.491  -1.675   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.044  -0.201   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.456   0.149   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.508  -0.975   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.267  -0.401   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.004   0.480   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       2.451   1.954   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       3.990   1.984   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   23   26                                             
CONECT   10    9   11   14   22                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   10                                                  
CONECT   23    9   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    2    9                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆N₄

Average Mass

346.4780 Da

Monoisotopic Mass

346.21575 Da

IUPAC Name

(3aS,8aR)-3a-[(3aS,8aR)-8-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl]-8-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indole

Traditional Name

(3aS,8aR)-3a-[(3aS,8aR)-8-methyl-1H,2H,3H,8aH-pyrrolo[2,3-b]indol-3a-yl]-8-methyl-1H,2H,3H,8aH-pyrrolo[2,3-b]indole

CAS Registry Number

Not Available

SMILES

CN1[C@H]2NCC[C@]2(C2=CC=CC=C12)[C@@]12CCN[C@@H]1N(C)C1=CC=CC=C21

InChI Identifier

InChI=1S/C22H26N4/c1-25-17-9-5-3-7-15(17)21(11-13-23-19(21)25)22-12-14-24-20(22)26(2)18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21-,22-/m1/s1

InChI Key

JKUVEXHEQZKNSO-GXRSIYKFSA-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
Argostemma yappii	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
Indole
Dialkylarylamine
Benzenoid
Pyrrolidine
Pyrrole
Azacycle
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
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
logP	3.35	ChemAxon
pKa (Strongest Basic)	8.88	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	30.54 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	105.79 m³·mol⁻¹	ChemAxon
Polarizability	38.05 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

15459547

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3as,8ar)-3a-[(3as,8ar)-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indol-3a-yl]-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indole (NP0202431)

MOL for NP0202431 ((3as,8ar)-3a-[(3as,8ar)-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indol-3a-yl]-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indole)

3D MOL for NP0202431 ((3as,8ar)-3a-[(3as,8ar)-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indol-3a-yl]-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indole)

3D SDF for NP0202431 ((3as,8ar)-3a-[(3as,8ar)-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indol-3a-yl]-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indole)

3D-SDF for NP0202431 ((3as,8ar)-3a-[(3as,8ar)-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indol-3a-yl]-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indole)

PDB for NP0202431 ((3as,8ar)-3a-[(3as,8ar)-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indol-3a-yl]-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indole)

3D PDB for NP0202431 ((3as,8ar)-3a-[(3as,8ar)-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indol-3a-yl]-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indole)

SMILES for NP0202431 ((3as,8ar)-3a-[(3as,8ar)-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indol-3a-yl]-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indole)

INCHI for NP0202431 ((3as,8ar)-3a-[(3as,8ar)-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indol-3a-yl]-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indole)

Structure for NP0202431 ((3as,8ar)-3a-[(3as,8ar)-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indol-3a-yl]-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indole)

3D Structure for NP0202431 ((3as,8ar)-3a-[(3as,8ar)-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indol-3a-yl]-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indole)