NP-MRD: Showing NP-Card for (3as,8as)-3a-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol (NP0280666)

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Record Information

Version

2.0

Created at

2022-09-09 06:35:19 UTC

Updated at

2022-09-09 06:35:19 UTC

NP-MRD ID

NP0280666

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3as,8as)-3a-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol

Description

Debromoflustramine H 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)-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 Debromoflustramine H.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
    6.8801    1.5887    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6994    0.7401    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    0.4780    1.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9442    0.2392   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -0.6046   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483    0.0900   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126   -0.6848   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335   -2.0500   -0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639   -0.0638    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493   -0.8259    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674   -0.1320    0.0906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0185    0.2286   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464   -0.9853   -2.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321   -1.9747   -1.1510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507   -2.7722   -1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436   -1.1858   -0.0351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2687   -0.1956   -0.4126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751    0.8410    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9916    1.6752    1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6052    2.5684    2.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2862    2.5953    2.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859    1.7563    1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    1.8360    2.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176    0.8482    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8037    1.1259    0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9665    1.7147   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7750    2.5997    0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1466    0.9452    2.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609    0.8505    2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4205   -0.6393    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576    0.4267   -1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248   -0.6960    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455   -1.5950   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240    1.0978   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413    0.1112   -1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767   -2.7973   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512   -2.2669   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029   -2.2892   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    0.9465    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192   -1.8691    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046   -0.9788    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    0.5495   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615    1.0323   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128   -1.4067   -2.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700   -0.7927   -2.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9011   -2.4643   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147   -3.8504   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344   -2.6057   -2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4213   -1.6770    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520   -0.1785   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0496    1.6836    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2872    3.2455    2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537    3.2913    3.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691    2.4762    3.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  1
 10  9  1  0
  9  7  2  0
  7  8  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  2  3
  2  1  1  0
  2  3  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 16 14  1  0
 24 18  1  0
 24 11  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 13 44  1  0
 13 45  1  0
 12 42  1  0
 12 43  1  0
 10 40  1  0
 10 41  1  0
  9 39  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  6 34  1  0
  6 35  1  0
  5 32  1  0
  5 33  1  0
  4 31  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
 16 49  1  1
 17 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 23 54  1  0
M  END


  Mrv1652309092208352D          

 24 26  0  0  1  0            999 V2000
    6.6623    3.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1225    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929    2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123    2.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7725    2.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623    2.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    1.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928    1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.6162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0005    1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379   -0.1470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359   -0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -0.1633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9554   -0.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933    1.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.5999    0.0000 C   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  2  0  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  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  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  1  0  0  0  0
 16 14  1  6  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 18 24  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0280666

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1CC[C@]2(C\C=C(/C)CCC=C(C)C)[C@H]1NC1=CC=CC(O)=C21

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N2O/c1-15(2)7-5-8-16(3)11-12-21-13-14-23(4)20(21)22-17-9-6-10-18(24)19(17)21/h6-7,9-11,20,22,24H,5,8,12-14H2,1-4H3/b16-11+/t20-,21-/m0/s1

> <INCHI_KEY>
YXIHGJWSWBHRIE-IFLVGUDLSA-N

> <FORMULA>
C21H30N2O

> <MOLECULAR_WEIGHT>
326.484

> <EXACT_MASS>
326.235813594

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.617771023896225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,8aS)-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

> <JCHEM_LOGP>
4.671170399000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.40542630906813

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.167527142682703

> <JCHEM_PKA_STRONGEST_BASIC>
6.200750355082557

> <JCHEM_POLAR_SURFACE_AREA>
35.5

> <JCHEM_REFRACTIVITY>
104.4413

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,8aS)-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>
1

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      12.436   6.392   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.429   5.227   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.933   3.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.916   5.518   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.909   4.353   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.396   4.644   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.389   3.479   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.893   2.024   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.876   3.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.868   2.605   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.373   1.150   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.601   2.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.864   1.199   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.417  -0.274   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       7.347  -1.502   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.878  -0.305   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.650  -1.234   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.387  -0.354   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.887  -0.704   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.166   0.420   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.281   1.894   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.781   2.244   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.228   3.717   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.833   1.120   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16   24                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   18   11                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀N₂O

Average Mass

326.4840 Da

Monoisotopic Mass

326.23581 Da

IUPAC Name

(3aS,8aS)-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)-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=CC=CC(O)=C21

InChI Identifier

InChI=1S/C21H30N2O/c1-15(2)7-5-8-16(3)11-12-21-13-14-23(4)20(21)22-17-9-6-10-18(24)19(17)21/h6-7,9-11,20,22,24H,5,8,12-14H2,1-4H3/b16-11+/t20-,21-/m0/s1

InChI Key

YXIHGJWSWBHRIE-IFLVGUDLSA-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
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Secondary aliphatic/aromatic amine
Benzenoid
N-alkylpyrrolidine
Pyrrole
Pyrrolidine
Tertiary amine
Secondary amine
Azacycle
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Hydrocarbon derivative
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	4.67	ChemAxon
pKa (Strongest Acidic)	10.17	ChemAxon
pKa (Strongest Basic)	6.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	35.5 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.44 m³·mol⁻¹	ChemAxon
Polarizability	38.62 Å³	ChemAxon
Number of Rings	3	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

24675231

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44557713

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)-3a-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol (NP0280666)

MOL for NP0280666 ((3as,8as)-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 NP0280666 ((3as,8as)-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 NP0280666 ((3as,8as)-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 NP0280666 ((3as,8as)-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 NP0280666 ((3as,8as)-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 NP0280666 ((3as,8as)-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 NP0280666 ((3as,8as)-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 NP0280666 ((3as,8as)-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 NP0280666 ((3as,8as)-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 NP0280666 ((3as,8as)-3a-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol)