NP-MRD: Showing NP-Card for (3as,8as)-5-{[(3ar,8ar)-6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2h,3h,8ah-pyrrolo[2,3-b]indol-8-yl]methyl}-7-bromo-3a-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol (NP0158930)

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Record Information

Version

2.0

Created at

2022-09-02 16:36:20 UTC

Updated at

2022-09-02 16:36:20 UTC

NP-MRD ID

NP0158930

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3as,8as)-5-{[(3ar,8ar)-6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2h,3h,8ah-pyrrolo[2,3-b]indol-8-yl]methyl}-7-bromo-3a-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol

Description

Flustramine P 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,8as)-5-{[(3ar,8ar)-6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2h,3h,8ah-pyrrolo[2,3-b]indol-8-yl]methyl}-7-bromo-3a-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol is found in Flustra foliacea. Based on a literature review very few articles have been published on Flustramine P.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022218362D          

 45 50  0  0  1  0            999 V2000
    1.2862   -0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -1.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167   -2.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373   -2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962   -2.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -3.0514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9448   -2.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217   -3.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -3.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -4.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575   -3.8309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8997   -4.3289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160   -5.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384   -5.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446   -5.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733   -5.0974    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0834   -6.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772   -6.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547   -6.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485   -6.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5646   -7.5787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7425   -7.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -8.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488   -8.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985   -7.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228   -8.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448   -8.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -9.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385   -9.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102  -10.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889   -8.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -8.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678   -8.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740   -8.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341   -8.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866   -7.6487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7072   -6.8886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228   -3.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -4.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446   -3.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -3.6299    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9052   -2.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018   -2.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -3.0677    0.0000 C   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
  6  3  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  6  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 35  1  1  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 18 38  1  0  0  0  0
 12 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 39 45  1  0  0  0  0
  6 45  1  0  0  0  0
M  END

     RDKit          3D

 95100  0  0  0  0  0  0  0  0999 V2000
   -9.3704    0.0211    0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2829    0.1288    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9298    0.3611    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7178   -0.5303    1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8966    1.8254    1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9047    0.0228   -0.3593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9041    0.8481   -1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8733    1.9550   -1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3412    1.6549   -0.0981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295    2.2901    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720    0.2660    0.1570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7177   -0.5772   -0.7436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754   -0.4328   -1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3405   -0.5436    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -0.5169    1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -0.7113    3.4061 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0549   -0.3545    0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   -0.2120   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509   -0.2385   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378   -0.0944   -2.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567   -0.0553   -0.8681 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9701    1.3978   -0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426    1.5423   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    2.2117   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291    2.8412    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    2.3131   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057    1.6732    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6964    1.7050    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3438    0.5518    0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6254   -0.7440    1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8377    0.5861    0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726   -0.8822   -2.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066   -2.2678   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -2.1064   -0.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2545   -2.8849    0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819   -0.7147    0.2882 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3963   -0.3108    1.3899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5377   -1.7590   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955   -3.0823   -1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1575   -4.0690   -1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116   -5.8840   -1.6100 Br  0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8447   -2.3966   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 59  1  0
 10 60  1  0
 10 61  1  0
  8 57  1  0
  8 58  1  0
  7 55  1  0
  7 56  1  0
 44 95  1  0
 43 94  1  0
 40 93  1  0
  4 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  5 54  1  0
  2 48  1  0
  1 46  1  0
  1 47  1  0
 21 66  1  0
M  END


  Mrv1652309022218362D          

 45 50  0  0  1  0            999 V2000
    1.2862   -0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -1.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167   -2.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373   -2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962   -2.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -3.0514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9448   -2.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217   -3.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -3.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -4.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575   -3.8309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8997   -4.3289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160   -5.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384   -5.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446   -5.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733   -5.0974    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0834   -6.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772   -6.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547   -6.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485   -6.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5646   -7.5787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7425   -7.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -8.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488   -8.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985   -7.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228   -8.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448   -8.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -9.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385   -9.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102  -10.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889   -8.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -8.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678   -8.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740   -8.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341   -8.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866   -7.6487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7072   -6.8886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228   -3.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -4.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446   -3.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -3.6299    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9052   -2.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018   -2.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -3.0677    0.0000 C   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
  6  3  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  6  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 35  1  1  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 18 38  1  0  0  0  0
 12 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 39 45  1  0  0  0  0
  6 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0158930

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1CC[C@]2(C\C=C(/C)CCC=C(C)C)[C@H]1NC1=C(Br)C=C(CN3[C@H]4N(C)CC[C@]4(C4=CC=C(Br)C=C34)C(C)(C)C=C)C(O)=C21

> <INCHI_IDENTIFIER>
InChI=1S/C38H50Br2N4O/c1-9-36(5,6)38-18-20-43(8)35(38)44(30-22-27(39)13-14-28(30)38)23-26-21-29(40)32-31(33(26)45)37(17-19-42(7)34(37)41-32)16-15-25(4)12-10-11-24(2)3/h9,11,13-15,21-22,34-35,41,45H,1,10,12,16-20,23H2,2-8H3/b25-15+/t34-,35+,37-,38+/m0/s1

> <INCHI_KEY>
DNDQVXIUZMCVPG-MXGFLTEXSA-N

> <FORMULA>
C38H50Br2N4O

> <MOLECULAR_WEIGHT>
738.653

> <EXACT_MASS>
736.235138

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
75.57394543139516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aS,8aS)-5-{[(3aR,8aR)-6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-8-yl]methyl}-7-bromo-3a-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-4-ol

> <ALOGPS_LOGP>
7.64

> <JCHEM_LOGP>
9.867260077999997

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.426833191369616

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.441144242134529

> <JCHEM_PKA_STRONGEST_BASIC>
6.37041861873914

> <JCHEM_POLAR_SURFACE_AREA>
41.980000000000004

> <JCHEM_REFRACTIVITY>
200.2023

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,8aS)-5-{[(3aR,8aR)-6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2H,3H,8aH-pyrrolo[2,3-b]indol-8-yl]methyl}-7-bromo-3a-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-2H,3H,8H,8aH-pyrrolo[2,3-b]indol-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       2.401  -1.622   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.393  -2.786   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.898  -4.241   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.443  -4.746   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.353  -3.736   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.403  -5.696   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.630  -4.766   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.894  -5.647   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.447  -7.121   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.377  -8.348   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.907  -7.151   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.679  -8.081   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.710  -9.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.058 -10.364   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.377  -9.568   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.725 -10.311   0.000  0.00  0.00           C+0
HETATM   17 Br   UNK     0       7.043  -9.515   0.000  0.00  0.00          Br+0
HETATM   18  C   UNK     0       5.756 -11.851   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.437 -12.647   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.089 -11.904   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.771 -12.700   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.787 -14.147   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.253 -14.016   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.372 -15.280   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.838 -15.149   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.184 -13.755   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.043 -16.412   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.577 -16.282   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.457 -17.545   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.992 -17.414   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.872 -18.678   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.646 -16.020   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.189 -15.566   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.353 -16.573   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       6.671 -15.777   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       8.090 -16.376   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.322 -14.278   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       6.920 -12.859   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       0.416  -7.200   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.084  -7.550   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.137  -6.426   0.000  0.00  0.00           C+0
HETATM   42 Br   UNK     0      -3.636  -6.776   0.000  0.00  0.00          Br+0
HETATM   43  C   UNK     0      -1.690  -4.952   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.190  -4.602   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.863  -5.726   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7   11   45                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    6   12                                                  
CONECT   12   11   13   39                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   38                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   14   21                                                  
CONECT   21   20                                                            
CONECT   22   19   23   33   37                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   22   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   22   38                                                  
CONECT   38   37   18                                                       
CONECT   39   12   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   39    6                                                  
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₀Br₂N₄O

Average Mass

738.6530 Da

Monoisotopic Mass

736.23514 Da

IUPAC Name

(3aS,8aS)-5-{[(3aR,8aR)-6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-8-yl]methyl}-7-bromo-3a-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-4-ol

Traditional Name

(3aS,8aS)-5-{[(3aR,8aR)-6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2H,3H,8aH-pyrrolo[2,3-b]indol-8-yl]methyl}-7-bromo-3a-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-2H,3H,8H,8aH-pyrrolo[2,3-b]indol-4-ol

CAS Registry Number

Not Available

SMILES

CN1CC[C@]2(C\C=C(/C)CCC=C(C)C)[C@H]1NC1=C(Br)C=C(CN3[C@H]4N(C)CC[C@]4(C4=CC=C(Br)C=C34)C(C)(C)C=C)C(O)=C21

InChI Identifier

InChI=1S/C38H50Br2N4O/c1-9-36(5,6)38-18-20-43(8)35(38)44(30-22-27(39)13-14-28(30)38)23-26-21-29(40)32-31(33(26)45)37(17-19-42(7)34(37)41-32)16-15-25(4)12-10-11-24(2)3/h9,11,13-15,21-22,34-35,41,45H,1,10,12,16-20,23H2,2-8H3/b25-15+/t34-,35+,37-,38+/m0/s1

InChI Key

DNDQVXIUZMCVPG-MXGFLTEXSA-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
Flustra foliacea	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
Aromatic monoterpenoid
Monoterpenoid
Indole
Dihydroindole
4-halophenol
Dialkylarylamine
4-bromophenol
Phenol
Secondary aliphatic/aromatic amine
Aryl bromide
Aryl halide
Benzenoid
N-alkylpyrrolidine
Pyrrole
Pyrrolidine
Tertiary amine
Secondary amine
Azacycle
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen 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	7.64	ALOGPS
logP	9.87	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	9.44	ChemAxon
pKa (Strongest Basic)	6.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	41.98 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	200.2 m³·mol⁻¹	ChemAxon
Polarizability	75.57 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00047891

Chemspider ID

24666451

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44557779

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3as,8as)-5-{[(3ar,8ar)-6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2h,3h,8ah-pyrrolo[2,3-b]indol-8-yl]methyl}-7-bromo-3a-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol (NP0158930)

MOL for NP0158930 ((3as,8as)-5-{[(3ar,8ar)-6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2h,3h,8ah-pyrrolo[2,3-b]indol-8-yl]methyl}-7-bromo-3a-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol)

3D MOL for NP0158930 ((3as,8as)-5-{[(3ar,8ar)-6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2h,3h,8ah-pyrrolo[2,3-b]indol-8-yl]methyl}-7-bromo-3a-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol)

3D SDF for NP0158930 ((3as,8as)-5-{[(3ar,8ar)-6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2h,3h,8ah-pyrrolo[2,3-b]indol-8-yl]methyl}-7-bromo-3a-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol)

3D-SDF for NP0158930 ((3as,8as)-5-{[(3ar,8ar)-6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2h,3h,8ah-pyrrolo[2,3-b]indol-8-yl]methyl}-7-bromo-3a-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol)

PDB for NP0158930 ((3as,8as)-5-{[(3ar,8ar)-6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2h,3h,8ah-pyrrolo[2,3-b]indol-8-yl]methyl}-7-bromo-3a-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol)

3D PDB for NP0158930 ((3as,8as)-5-{[(3ar,8ar)-6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2h,3h,8ah-pyrrolo[2,3-b]indol-8-yl]methyl}-7-bromo-3a-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol)

SMILES for NP0158930 ((3as,8as)-5-{[(3ar,8ar)-6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2h,3h,8ah-pyrrolo[2,3-b]indol-8-yl]methyl}-7-bromo-3a-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol)

INCHI for NP0158930 ((3as,8as)-5-{[(3ar,8ar)-6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2h,3h,8ah-pyrrolo[2,3-b]indol-8-yl]methyl}-7-bromo-3a-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol)

Structure for NP0158930 ((3as,8as)-5-{[(3ar,8ar)-6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2h,3h,8ah-pyrrolo[2,3-b]indol-8-yl]methyl}-7-bromo-3a-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol)

3D Structure for NP0158930 ((3as,8as)-5-{[(3ar,8ar)-6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2h,3h,8ah-pyrrolo[2,3-b]indol-8-yl]methyl}-7-bromo-3a-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol)