NP-MRD: Showing NP-Card for (1s,6s)-6-(2h-1,3-benzodioxol-5-yl)-3-(4-methylpent-3-en-1-yl)-n-(2-methylpropyl)cyclohex-3-ene-1-carboximidic acid (NP0310896)

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Record Information

Version

2.0

Created at

2022-09-11 06:31:45 UTC

Updated at

2022-09-11 06:31:45 UTC

NP-MRD ID

NP0310896

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,6s)-6-(2h-1,3-benzodioxol-5-yl)-3-(4-methylpent-3-en-1-yl)-n-(2-methylpropyl)cyclohex-3-ene-1-carboximidic acid

Description

(1S,6S)-6-(2H-1,3-benzodioxol-5-yl)-3-(4-methylpent-3-en-1-yl)-N-(2-methylpropyl)cyclohex-3-ene-1-carboximidic acid belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review very few articles have been published on (1S,6S)-6-(2H-1,3-benzodioxol-5-yl)-3-(4-methylpent-3-en-1-yl)-N-(2-methylpropyl)cyclohex-3-ene-1-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112208312D          

 28 30  0  0  1  0            999 V2000
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 20 28  1  0  0  0  0
  7 28  1  0  0  0  0
M  END

     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
    6.7491    2.2525    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4048    1.5087    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558    0.4563    1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5290    1.8624   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    1.3941   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561    0.1989   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537   -0.0947   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    0.6581   -1.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700    0.2532   -2.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573    0.0492   -0.7397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1044    1.3592   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645    1.5944   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173    2.7957    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989    3.8296    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458    3.6064    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    2.4044    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604    4.7611    1.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444    5.7223    1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    5.1199    0.9621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -0.6722    0.3380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5906   -1.7773    0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209   -1.5353    1.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529   -2.9720    0.8994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375   -4.1178    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755   -4.8833    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112   -5.3738   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037   -3.9714   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940   -1.2581   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5456    1.6305   -0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6797    3.1841   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0007    2.5039    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9682   -0.4877    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2585    0.3118    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490    0.8305    1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814    2.7297   -1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551    1.2380   -2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    2.2358   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370   -0.6872   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    0.1879    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941    1.5339   -2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    1.0881   -2.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310   -0.6760   -2.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034   -0.6358   -1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685    0.8353   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0780    3.0010    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403    2.2028    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025    6.6643    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187    6.0030    2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850    0.0400    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5035   -0.9387    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -4.8405    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551   -3.8067    2.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665   -5.7715    0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -6.2417   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -5.7378   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238   -4.5710   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430   -3.7104    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444   -4.4934   -1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004   -3.0934   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -1.7651    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -1.9342   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
 25 27  1  0
 25 24  1  0
 24 23  1  0
 23 21  2  0
 21 22  1  0
 21 20  1  0
 20 28  1  0
 28  7  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
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 19  1  0
 19 18  1  0
 18 17  1  0
 17 15  1  0
 15 16  2  0
 10 20  1  0
 16 11  1  0
 15 14  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 25 53  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
 24 51  1  0
 24 52  1  0
 22 50  1  0
 20 49  1  1
 28 60  1  0
 28 61  1  0
  6 38  1  0
  6 39  1  0
  5 36  1  0
  5 37  1  0
  4 35  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  6
 12 44  1  0
 13 45  1  0
 18 47  1  0
 18 48  1  0
 16 46  1  0
M  END


  Mrv1652309112208312D          

 28 30  0  0  1  0            999 V2000
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 20 28  1  0  0  0  0
  7 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0310896

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CN=C(O)[C@H]1CC(CCC=C(C)C)=CC[C@@H]1C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H33NO3/c1-16(2)6-5-7-18-8-10-20(21(12-18)24(26)25-14-17(3)4)19-9-11-22-23(13-19)28-15-27-22/h6,8-9,11,13,17,20-21H,5,7,10,12,14-15H2,1-4H3,(H,25,26)/t20-,21+/m1/s1

> <INCHI_KEY>
HCTXZDQPRLPYOB-RTWAWAEBSA-N

> <FORMULA>
C24H33NO3

> <MOLECULAR_WEIGHT>
383.532

> <EXACT_MASS>
383.246043927

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.56571847536303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,6S)-6-(2H-1,3-benzodioxol-5-yl)-3-(4-methylpent-3-en-1-yl)-N-(2-methylpropyl)cyclohex-3-ene-1-carboximidic acid

> <JCHEM_LOGP>
5.122693329552328

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.08949529092901

> <JCHEM_PKA_STRONGEST_BASIC>
6.376951444245432

> <JCHEM_POLAR_SURFACE_AREA>
51.05

> <JCHEM_REFRACTIVITY>
114.44240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6S)-6-(2H-1,3-benzodioxol-5-yl)-3-(4-methylpent-3-en-1-yl)-N-(2-methylpropyl)cyclohex-3-ene-1-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       8.925  11.313   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.259  10.543   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.592  11.313   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.259   9.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.592   8.233   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.592   6.693   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.259   5.923   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.259   4.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.258   8.233   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       3.590   6.693   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.590   8.233   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.257   9.003   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.924   9.003   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.925   6.693   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   28                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   10   21   28                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   20    7                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Value	Source
(1S,6S)-6-(2H-1,3-Benzodioxol-5-yl)-3-(4-methylpent-3-en-1-yl)-N-(2-methylpropyl)cyclohex-3-ene-1-carboximidate	Generator

Chemical Formula

C₂₄H₃₃NO₃

Average Mass

383.5320 Da

Monoisotopic Mass

383.24604 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)CN=C(O)[C@H]1CC(CCC=C(C)C)=CC[C@@H]1C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C24H33NO3/c1-16(2)6-5-7-18-8-10-20(21(12-18)24(26)25-14-17(3)4)19-9-11-22-23(13-19)28-15-27-22/h6,8-9,11,13,17,20-21H,5,7,10,12,14-15H2,1-4H3,(H,25,26)/t20-,21+/m1/s1

InChI Key

HCTXZDQPRLPYOB-RTWAWAEBSA-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 bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Bicyclic monoterpenoid
Benzodioxole
Benzenoid
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Acetal
Carboximidic acid derivative
Carboximidic acid
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
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

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

58827167

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162875485

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,6s)-6-(2h-1,3-benzodioxol-5-yl)-3-(4-methylpent-3-en-1-yl)-n-(2-methylpropyl)cyclohex-3-ene-1-carboximidic acid (NP0310896)

MOL for NP0310896 ((1s,6s)-6-(2h-1,3-benzodioxol-5-yl)-3-(4-methylpent-3-en-1-yl)-n-(2-methylpropyl)cyclohex-3-ene-1-carboximidic acid)

3D MOL for NP0310896 ((1s,6s)-6-(2h-1,3-benzodioxol-5-yl)-3-(4-methylpent-3-en-1-yl)-n-(2-methylpropyl)cyclohex-3-ene-1-carboximidic acid)

3D SDF for NP0310896 ((1s,6s)-6-(2h-1,3-benzodioxol-5-yl)-3-(4-methylpent-3-en-1-yl)-n-(2-methylpropyl)cyclohex-3-ene-1-carboximidic acid)

3D-SDF for NP0310896 ((1s,6s)-6-(2h-1,3-benzodioxol-5-yl)-3-(4-methylpent-3-en-1-yl)-n-(2-methylpropyl)cyclohex-3-ene-1-carboximidic acid)

PDB for NP0310896 ((1s,6s)-6-(2h-1,3-benzodioxol-5-yl)-3-(4-methylpent-3-en-1-yl)-n-(2-methylpropyl)cyclohex-3-ene-1-carboximidic acid)

3D PDB for NP0310896 ((1s,6s)-6-(2h-1,3-benzodioxol-5-yl)-3-(4-methylpent-3-en-1-yl)-n-(2-methylpropyl)cyclohex-3-ene-1-carboximidic acid)

SMILES for NP0310896 ((1s,6s)-6-(2h-1,3-benzodioxol-5-yl)-3-(4-methylpent-3-en-1-yl)-n-(2-methylpropyl)cyclohex-3-ene-1-carboximidic acid)

INCHI for NP0310896 ((1s,6s)-6-(2h-1,3-benzodioxol-5-yl)-3-(4-methylpent-3-en-1-yl)-n-(2-methylpropyl)cyclohex-3-ene-1-carboximidic acid)

Structure for NP0310896 ((1s,6s)-6-(2h-1,3-benzodioxol-5-yl)-3-(4-methylpent-3-en-1-yl)-n-(2-methylpropyl)cyclohex-3-ene-1-carboximidic acid)

3D Structure for NP0310896 ((1s,6s)-6-(2h-1,3-benzodioxol-5-yl)-3-(4-methylpent-3-en-1-yl)-n-(2-methylpropyl)cyclohex-3-ene-1-carboximidic acid)