NP-MRD: Showing NP-Card for (4r,4as,6r,7s,7ar)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl (2e,6s)-8-hydroxy-2,6-dimethyloct-2-enoate (NP0202818)

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Record Information

Version

2.0

Created at

2022-09-04 22:07:13 UTC

Updated at

2022-09-04 22:07:13 UTC

NP-MRD ID

NP0202818

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r,4as,6r,7s,7ar)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl (2e,6s)-8-hydroxy-2,6-dimethyloct-2-enoate

Description

(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl (2E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. (4r,4as,6r,7s,7ar)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl (2e,6s)-8-hydroxy-2,6-dimethyloct-2-enoate is found in Incarvillea sinensis. Based on a literature review very few articles have been published on (4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl (2E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052200072D          

 25 26  0  0  1  0            999 V2000
    0.6900   -4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -4.8781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5479   -4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -5.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -6.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389   -4.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -5.2906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5396   -6.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466   -6.2826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7591   -6.9970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3466   -7.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841   -6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966   -6.2826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8216   -6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841   -5.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591   -5.5681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2071   -4.9550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3786   -4.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  1  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  6  0  0  0
M  END

     RDKit          3D

 62 63  0  0  0  0  0  0  0  0999 V2000
    2.1401    0.7420   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826   -0.6860   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6920   -1.6083   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275   -1.5333   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374   -0.2608   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3670   -0.5524   -0.6725 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8701   -1.2428    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0724    0.7417   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.7529    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6435    2.9042   -0.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467   -1.0571    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256   -2.2611    0.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273   -0.1125    0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938   -0.5009    0.3526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8063    0.0382   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412    0.8086   -0.2105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2161    0.7101   -0.9896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0438    1.1017   -2.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8713   -0.6256   -0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9402   -1.1952    0.3906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1117   -0.8858    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180   -1.1605    1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897    0.1956    1.1465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6235    0.0881    1.5860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1368    1.5198    1.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699    1.3505   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015    1.0339   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951    1.0488    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2315   -2.6516   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917   -2.2888   -1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -2.0222    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    0.4361    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081    0.1285   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356   -1.2184   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3451   -0.9032    1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686   -1.0472    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7782   -2.3595    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1338    0.5289   -1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    1.1974   -1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840    2.0735    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3028    1.3736    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144    2.8955   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652   -1.6037    0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    0.6938   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505   -0.7800   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925    1.8831   -0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276    1.4560   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0656    2.2245   -2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727    0.6663   -2.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9746    0.7842   -2.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3291   -1.3498   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9131   -0.5256   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0577   -1.4142    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2788    0.1961    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9838   -1.3562    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8964   -1.4907    2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0425   -1.9446    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561    0.8205    1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027   -0.5140    2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325    1.6203    2.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986    1.9400    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617    2.1976    2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 23  1  0
 23 22  1  0
 22 20  1  0
 20 21  1  0
 20 19  1  0
 19 17  1  0
 17 18  1  0
 23 24  1  0
 24 25  1  0
 24 14  1  0
 17 16  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  6 34  1  6
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
  5 32  1  0
  5 33  1  0
  4 30  1  0
  4 31  1  0
  3 29  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 14 43  1  1
 15 44  1  0
 15 45  1  0
 16 46  1  1
 23 58  1  1
 22 56  1  0
 22 57  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 19 51  1  0
 19 52  1  0
 17 47  1  1
 18 48  1  0
 18 49  1  0
 18 50  1  0
 24 59  1  1
 25 60  1  0
 25 61  1  0
 25 62  1  0
M  END


  Mrv1652309052200072D          

 25 26  0  0  1  0            999 V2000
    0.6900   -4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -4.8781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5479   -4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -5.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -6.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389   -4.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -5.2906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5396   -6.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466   -6.2826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7591   -6.9970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3466   -7.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841   -6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966   -6.2826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8216   -6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841   -5.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591   -5.5681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2071   -4.9550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3786   -4.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  1  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0202818

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CCO)CC\C=C(/C)C(=O)O[C@@H]1C[C@@H]2[C@@H](CN(C)C[C@@H]2C)[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C21H37NO3/c1-14(9-10-23)7-6-8-15(2)21(24)25-20-11-18-16(3)12-22(5)13-19(18)17(20)4/h8,14,16-20,23H,6-7,9-13H2,1-5H3/b15-8+/t14-,16-,17-,18-,19-,20+/m0/s1

> <INCHI_KEY>
YRZCHFOUTWAZDC-KPYLDMOFSA-N

> <FORMULA>
C21H37NO3

> <MOLECULAR_WEIGHT>
351.531

> <EXACT_MASS>
351.277344055

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
42.627133198137706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl (2E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate

> <JCHEM_LOGP>
3.8581497823333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.109791816071453

> <JCHEM_PKA_STRONGEST_BASIC>
9.952761257787644

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
103.2729

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl (2E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       1.288  -7.566   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.288  -9.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.622  -9.876   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.955  -9.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.289  -9.876   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.623  -9.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.623  -7.566   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.956  -9.876   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.290  -9.106   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.624  -9.876   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.046  -9.876   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.046 -11.416   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.379  -9.106   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.713  -9.876   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.874 -11.407   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.380 -11.727   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.150 -13.061   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.380 -14.395   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.690 -13.061   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -7.460 -11.727   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -9.000 -11.727   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.690 -10.394   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.150 -10.394   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.120  -9.249   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.440  -7.743   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   16   24                                                  
CONECT   24   23   14   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Value	Source
(4R,4AS,6R,7S,7ar)-2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl (2E,6S)-8-hydroxy-2,6-dimethyloct-2-enoic acid	Generator

Chemical Formula

C₂₁H₃₇NO₃

Average Mass

351.5310 Da

Monoisotopic Mass

351.27734 Da

IUPAC Name

(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl (2E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate

Traditional Name

(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl (2E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate

CAS Registry Number

Not Available

SMILES

C[C@H](CCO)CC\C=C(/C)C(=O)O[C@@H]1C[C@@H]2[C@@H](CN(C)C[C@@H]2C)[C@@H]1C

InChI Identifier

InChI=1S/C21H37NO3/c1-14(9-10-23)7-6-8-15(2)21(24)25-20-11-18-16(3)12-22(5)13-19(18)17(20)4/h8,14,16-20,23H,6-7,9-13H2,1-5H3/b15-8+/t14-,16-,17-,18-,19-,20+/m0/s1

InChI Key

YRZCHFOUTWAZDC-KPYLDMOFSA-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
Incarvillea sinensis	LOTUS Database	35616633

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

Bicyclic monoterpenoid
Fatty acid ester
Piperidine
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Amine
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.86	ChemAxon
pKa (Strongest Acidic)	17.11	ChemAxon
pKa (Strongest Basic)	9.95	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.77 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	103.27 m³·mol⁻¹	ChemAxon
Polarizability	42.63 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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

163028599

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4r,4as,6r,7s,7ar)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl (2e,6s)-8-hydroxy-2,6-dimethyloct-2-enoate (NP0202818)

MOL for NP0202818 ((4r,4as,6r,7s,7ar)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl (2e,6s)-8-hydroxy-2,6-dimethyloct-2-enoate)

3D MOL for NP0202818 ((4r,4as,6r,7s,7ar)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl (2e,6s)-8-hydroxy-2,6-dimethyloct-2-enoate)

3D SDF for NP0202818 ((4r,4as,6r,7s,7ar)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl (2e,6s)-8-hydroxy-2,6-dimethyloct-2-enoate)

3D-SDF for NP0202818 ((4r,4as,6r,7s,7ar)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl (2e,6s)-8-hydroxy-2,6-dimethyloct-2-enoate)

PDB for NP0202818 ((4r,4as,6r,7s,7ar)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl (2e,6s)-8-hydroxy-2,6-dimethyloct-2-enoate)

3D PDB for NP0202818 ((4r,4as,6r,7s,7ar)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl (2e,6s)-8-hydroxy-2,6-dimethyloct-2-enoate)

SMILES for NP0202818 ((4r,4as,6r,7s,7ar)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl (2e,6s)-8-hydroxy-2,6-dimethyloct-2-enoate)

INCHI for NP0202818 ((4r,4as,6r,7s,7ar)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl (2e,6s)-8-hydroxy-2,6-dimethyloct-2-enoate)

Structure for NP0202818 ((4r,4as,6r,7s,7ar)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl (2e,6s)-8-hydroxy-2,6-dimethyloct-2-enoate)

3D Structure for NP0202818 ((4r,4as,6r,7s,7ar)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl (2e,6s)-8-hydroxy-2,6-dimethyloct-2-enoate)