NP-MRD: Showing NP-Card for 3-[(1s,2r,3s,7r,8r,10r,13r,14r)-3-hydroxy-14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.0²,¹³.0³,⁸.0⁷,¹²]hexadecan-2-yl]propanoic acid (NP0181249)

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Record Information

Version

2.0

Created at

2022-09-03 19:43:43 UTC

Updated at

2022-09-03 19:43:43 UTC

NP-MRD ID

NP0181249

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(1s,2r,3s,7r,8r,10r,13r,14r)-3-hydroxy-14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.0²,¹³.0³,⁸.0⁷,¹²]hexadecan-2-yl]propanoic acid

Description

3-[(1S,2R,3S,7R,8R,10R,13R,14R)-3-hydroxy-1-methyl-14-(propan-2-yl)-12-azapentacyclo[8.6.0.0²,¹³.0³,⁸.0⁷,¹²]Hexadecan-2-yl]propanoic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 3-[(1s,2r,3s,7r,8r,10r,13r,14r)-3-hydroxy-14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.0²,¹³.0³,⁸.0⁷,¹²]hexadecan-2-yl]propanoic acid is found in Daphniphyllum oldhamii. Based on a literature review very few articles have been published on 3-[(1S,2R,3S,7R,8R,10R,13R,14R)-3-hydroxy-1-methyl-14-(propan-2-yl)-12-azapentacyclo[8.6.0.0²,¹³.0³,⁸.0⁷,¹²]Hexadecan-2-yl]propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032221432D          

 26 30  0  0  1  0            999 V2000
    0.2077   -2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282   -2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365   -2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -1.5649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3614   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290   -0.3590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1418   -1.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401    0.6140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9169    0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -0.0894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5491   -0.3353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6759   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027   -1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879   -1.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533   -1.0088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5416   -1.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013   -0.9284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0526   -1.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414   -2.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926   -3.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815   -3.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550   -3.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818   -0.9306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5224    0.1566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849    0.8888    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
  4  2  1  1  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  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  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
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  1  0  0  0
 12 25  1  1  0  0  0
 25 26  1  0  0  0  0
  9 26  1  0  0  0  0
M  END

     RDKit          2D

 61 65  0  0  0  0  0  0  0  0999 V2000
    1.6849    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132   -0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180    1.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    3.5316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429    2.9302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    1.2963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    1.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774   -1.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623    0.7793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316   -1.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230   -1.0971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865   -1.9801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895   -2.7762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114   -2.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935   -2.1379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316   -1.0645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -2.4648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9028   -1.1979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080    2.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991    0.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4888    2.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395    6.6734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095    5.7092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905    5.7092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    6.6734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443    3.7666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991    4.8613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672    2.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947    3.8702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919    3.4837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290    4.9392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183    0.2335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229    2.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 21 23  1  0
 21 22  2  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 24  4  1  0
 18  7  1  0
 26  9  1  0
 16 11  1  0
 25 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  6
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  6
 10 43  1  0
 10 44  1  0
 11 45  1  1
 12 46  1  6
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 23 58  1  0
 24 59  1  1
 26 60  1  0
 26 61  1  0
M  END


  Mrv1652309032221432D          

 26 30  0  0  1  0            999 V2000
    0.2077   -2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282   -2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365   -2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -1.5649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3614   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290   -0.3590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1418   -1.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401    0.6140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9169    0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -0.0894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5491   -0.3353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6759   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027   -1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879   -1.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533   -1.0088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5416   -1.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013   -0.9284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0526   -1.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414   -2.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926   -3.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815   -3.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550   -3.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818   -0.9306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5224    0.1566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849    0.8888    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
  4  2  1  1  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  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  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
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  1  0  0  0
 12 25  1  1  0  0  0
 25 26  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0181249

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H]1CC[C@@]2(C)[C@H]3C[C@@H]4[C@H]5CCC[C@@]4(O)[C@@]2(CCC(O)=O)[C@@H]1N5C3

> <INCHI_IDENTIFIER>
InChI=1S/C22H35NO3/c1-13(2)15-6-9-20(3)14-11-16-17-5-4-8-22(16,26)21(20,10-7-18(24)25)19(15)23(17)12-14/h13-17,19,26H,4-12H2,1-3H3,(H,24,25)/t14-,15+,16+,17+,19+,20-,21-,22-/m0/s1

> <INCHI_KEY>
XJVXLZXIMBRIAJ-XEPYTYEKSA-N

> <FORMULA>
C22H35NO3

> <MOLECULAR_WEIGHT>
361.526

> <EXACT_MASS>
361.261693991

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
19.08714163275057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1S,2R,3S,7R,8R,10R,13R,14R)-3-hydroxy-1-methyl-14-(propan-2-yl)-12-azapentacyclo[8.6.0.0^{2,13}.0^{3,8}.0^{7,12}]hexadecan-2-yl]propanoic acid

> <JCHEM_LOGP>
0.2179184584525096

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.07121517489944

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.376192054668016

> <JCHEM_PKA_STRONGEST_BASIC>
9.60039295197785

> <JCHEM_POLAR_SURFACE_AREA>
60.77

> <JCHEM_REFRACTIVITY>
100.18059999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S,2R,3S,7R,8R,10R,13R,14R)-3-hydroxy-14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.0^{2,13}.0^{3,8}.0^{7,12}]hexadecan-2-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       0.388  -5.211   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.733  -4.461   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.055  -5.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.755  -2.921   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.675  -1.788   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.271  -0.358   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.854  -0.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.131  -2.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.808   1.146   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.445   1.201   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.943  -0.167   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.758  -0.626   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.862  -0.854   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.285  -2.459   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.951  -3.218   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.140  -1.883   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.744  -3.371   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.922  -1.733   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.831  -3.270   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.117  -4.118   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.026  -5.655   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.312  -6.503   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.649  -6.345   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.953  -1.737   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       2.842   0.292   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       2.772   1.659   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   24                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   18                                             
CONECT    8    7                                                            
CONECT    9    7   10   26                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17   18                                             
CONECT   17   16                                                            
CONECT   18   16    7   19   24                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   18    4   25                                                  
CONECT   25   24   12   26                                                  
CONECT   26   25    9                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

View in JSmol

Synonyms

Value	Source
3-[(1S,2R,3S,7R,8R,10R,13R,14R)-3-Hydroxy-1-methyl-14-(propan-2-yl)-12-azapentacyclo[8.6.0.0,.0,.0,]hexadecan-2-yl]propanoate	Generator

Chemical Formula

C₂₂H₃₅NO₃

Average Mass

361.5260 Da

Monoisotopic Mass

361.26169 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1CC[C@@]2(C)[C@H]3C[C@@H]4[C@H]5CCC[C@@]4(O)[C@@]2(CCC(O)=O)[C@@H]1N5C3

InChI Identifier

InChI=1S/C22H35NO3/c1-13(2)15-6-9-20(3)14-11-16-17-5-4-8-22(16,26)21(20,10-7-18(24)25)19(15)23(17)12-14/h13-17,19,26H,4-12H2,1-3H3,(H,24,25)/t14-,15+,16+,17+,19+,20-,21-,22-/m0/s1

InChI Key

XJVXLZXIMBRIAJ-XEPYTYEKSA-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
Daphniphyllum oldhamii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Quinolidine
Carbocyclic fatty acid
Hydroxy fatty acid
Piperidine
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Amino acid or derivatives
Amino acid
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Amine
Organic oxide
Organopnictogen compound
Alcohol
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen 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

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

24627271

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45269102

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(1s,2r,3s,7r,8r,10r,13r,14r)-3-hydroxy-14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.0²,¹³.0³,⁸.0⁷,¹²]hexadecan-2-yl]propanoic acid (NP0181249)

MOL for NP0181249 (3-[(1s,2r,3s,7r,8r,10r,13r,14r)-3-hydroxy-14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.0²,¹³.0³,⁸.0⁷,¹²]hexadecan-2-yl]propanoic acid)

3D MOL for NP0181249 (3-[(1s,2r,3s,7r,8r,10r,13r,14r)-3-hydroxy-14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.0²,¹³.0³,⁸.0⁷,¹²]hexadecan-2-yl]propanoic acid)

3D SDF for NP0181249 (3-[(1s,2r,3s,7r,8r,10r,13r,14r)-3-hydroxy-14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.0²,¹³.0³,⁸.0⁷,¹²]hexadecan-2-yl]propanoic acid)

3D-SDF for NP0181249 (3-[(1s,2r,3s,7r,8r,10r,13r,14r)-3-hydroxy-14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.0²,¹³.0³,⁸.0⁷,¹²]hexadecan-2-yl]propanoic acid)

PDB for NP0181249 (3-[(1s,2r,3s,7r,8r,10r,13r,14r)-3-hydroxy-14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.0²,¹³.0³,⁸.0⁷,¹²]hexadecan-2-yl]propanoic acid)

3D PDB for NP0181249 (3-[(1s,2r,3s,7r,8r,10r,13r,14r)-3-hydroxy-14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.0²,¹³.0³,⁸.0⁷,¹²]hexadecan-2-yl]propanoic acid)

SMILES for NP0181249 (3-[(1s,2r,3s,7r,8r,10r,13r,14r)-3-hydroxy-14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.0²,¹³.0³,⁸.0⁷,¹²]hexadecan-2-yl]propanoic acid)

INCHI for NP0181249 (3-[(1s,2r,3s,7r,8r,10r,13r,14r)-3-hydroxy-14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.0²,¹³.0³,⁸.0⁷,¹²]hexadecan-2-yl]propanoic acid)

Structure for NP0181249 (3-[(1s,2r,3s,7r,8r,10r,13r,14r)-3-hydroxy-14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.0²,¹³.0³,⁸.0⁷,¹²]hexadecan-2-yl]propanoic acid)

3D Structure for NP0181249 (3-[(1s,2r,3s,7r,8r,10r,13r,14r)-3-hydroxy-14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.0²,¹³.0³,⁸.0⁷,¹²]hexadecan-2-yl]propanoic acid)