NP-MRD: Showing NP-Card for (1r,11s,21r)-21,23-dihydroxy-11-methyl-5-oxa-13-azahexacyclo[11.9.1.0¹,⁷.0⁷,¹⁵.0¹⁰,²³.0¹⁸,²²]tricosan-4-one (NP0186999)

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Record Information

Version

2.0

Created at

2022-09-04 03:01:35 UTC

Updated at

2022-09-04 03:01:35 UTC

NP-MRD ID

NP0186999

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,11s,21r)-21,23-dihydroxy-11-methyl-5-oxa-13-azahexacyclo[11.9.1.0¹,⁷.0⁷,¹⁵.0¹⁰,²³.0¹⁸,²²]tricosan-4-one

Description

Daphnioldhanin C belongs to the class of organic compounds known as indolizidines. These are polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen. (1r,11s,21r)-21,23-dihydroxy-11-methyl-5-oxa-13-azahexacyclo[11.9.1.0¹,⁷.0⁷,¹⁵.0¹⁰,²³.0¹⁸,²²]tricosan-4-one is found in Daphniphyllum oldhamii. Based on a literature review very few articles have been published on Daphnioldhanin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042205012D          

 27 32  0  0  1  0            999 V2000
    0.6802    2.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757    1.8003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8066    1.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413    0.7107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -0.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354   -0.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704   -1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231   -0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163   -0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    0.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706    0.9402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9438    1.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081    0.1808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5800   -0.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964   -1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -1.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828   -2.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318   -2.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614   -1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506   -0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908   -0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602    0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122    1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    0.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  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  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 26  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 60 65  0  0  0  0  0  0  0  0999 V2000
    4.5061    0.8140   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063    1.2566   -0.6504 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4773    1.8624    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420    1.3477    0.6898 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    0.7618    1.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943   -0.5242    1.9917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1318   -0.4805    2.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540    0.5486    2.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967    0.4446    0.8056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3378    1.7329    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1724    2.1421   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928    0.9380   -1.4013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8361    1.3568   -2.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    0.6761   -0.2365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3517   -0.2536   -0.4545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2451   -0.9456   -1.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.9863   -2.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809   -3.2862   -1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6709   -4.3032   -2.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315   -3.3838   -0.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309   -2.4000    0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0395   -1.2016    0.6223 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3835   -1.8735    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955   -1.0343   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332    0.1023   -0.9551 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8815    0.6923   -0.5060 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5190    1.6835   -1.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454    1.0326   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   -0.2388   -0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    1.4919    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969    1.9734   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976    2.9670    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647    1.5383    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    1.4991    2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986    0.7091    2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -1.2470    2.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -1.4554    2.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150   -0.2469    3.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    0.4964    2.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6946    1.6044    2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256   -0.3420    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896    1.5563    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    2.5556    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1390    2.2473   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445    3.0421   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018    0.1882   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522    1.0557   -3.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271    1.7419    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773   -1.4436   -1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277   -0.2189   -2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560   -2.1771   -3.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2369   -1.9077   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437   -2.8644    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898   -2.2752    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -2.3451    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959   -2.7585   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413   -0.6464    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -1.6565   -0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696   -0.0923   -2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9727    1.5297   -2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 25  2  1  0
 26  4  1  0
 22  6  1  0
 14  9  1  0
 22 15  1  0
 26 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  6
  3 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  1
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  1
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  6
 13 47  1  0
 14 48  1  1
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  6
 27 60  1  0
M  END


  Mrv1652309042205012D          

 27 32  0  0  1  0            999 V2000
    0.6802    2.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757    1.8003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8066    1.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413    0.7107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -0.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354   -0.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704   -1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231   -0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163   -0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    0.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706    0.9402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9438    1.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081    0.1808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5800   -0.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964   -1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -1.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828   -2.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318   -2.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614   -1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506   -0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908   -0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602    0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122    1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    0.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  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  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 26  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0186999

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CN2CC3CCC4CC[C@@H](O)C4[C@]45CCC(=O)OCC34CCC1C25O

> <INCHI_IDENTIFIER>
InChI=1S/C22H33NO4/c1-13-10-23-11-15-4-2-14-3-5-17(24)19(14)21-9-7-18(25)27-12-20(15,21)8-6-16(13)22(21,23)26/h13-17,19,24,26H,2-12H2,1H3/t13-,14?,15?,16?,17-,19?,20?,21-,22?/m1/s1

> <INCHI_KEY>
DSIWIPXCXCRFDW-LZJOIMKTSA-N

> <FORMULA>
C22H33NO4

> <MOLECULAR_WEIGHT>
375.509

> <EXACT_MASS>
375.240958547

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
41.055205609770724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,11S,21R)-21,23-dihydroxy-11-methyl-5-oxa-13-azahexacyclo[11.9.1.0^{1,7}.0^{7,15}.0^{10,23}.0^{18,22}]tricosan-4-one

> <JCHEM_LOGP>
1.7874209466666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.924672796814384

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.693036066546874

> <JCHEM_PKA_STRONGEST_BASIC>
10.665981848732889

> <JCHEM_POLAR_SURFACE_AREA>
70.0

> <JCHEM_REFRACTIVITY>
100.40799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,11S,21R)-21,23-dihydroxy-11-methyl-5-oxa-13-azahexacyclo[11.9.1.0^{1,7}.0^{7,15}.0^{10,23}.0^{18,22}]tricosan-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       1.270   4.798   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.821   3.361   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.372   2.951   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       3.624   1.327   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.807  -0.680   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.679  -1.839   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.678  -2.832   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.980  -2.233   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.830  -0.735   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.310  -0.312   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.365   1.227   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.919   1.755   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.495   3.236   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.970   0.542   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.375   0.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.816  -0.568   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.780  -1.961   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.864  -3.414   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.755  -4.670   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.233  -3.787   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.981  -2.702   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.961  -0.927   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.356  -0.614   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.112   0.871   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.956   2.039   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.227   1.267   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.341   0.008   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    9   15                                                  
CONECT   15   14   16   22   26                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    6   15   23                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    2   26                                                  
CONECT   26   25    4   15   27                                             
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₃NO₄

Average Mass

375.5090 Da

Monoisotopic Mass

375.24096 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1CN2CC3CCC4CC[C@@H](O)C4[C@]45CCC(=O)OCC34CCC1C25O

InChI Identifier

InChI=1S/C22H33NO4/c1-13-10-23-11-15-4-2-14-3-5-17(24)19(14)21-9-7-18(25)27-12-20(15,21)8-6-16(13)22(21,23)26/h13-17,19,24,26H,2-12H2,1H3/t13-,14?,15?,16?,17-,19?,20?,21-,22?/m1/s1

InChI Key

DSIWIPXCXCRFDW-LZJOIMKTSA-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 indolizidines. These are polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indolizidines

Sub Class

Not Available

Direct Parent

Indolizidines

Alternative Parents

Substituents

Indolizidine
Indole or derivatives
Caprolactone
Oxepane
N-alkylpyrrolidine
Piperidine
Pyrrolidine
Cyclic alcohol
Secondary alcohol
Lactone
Hemiaminal
Carboxylic acid ester
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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

C00038937

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

101403982

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,11s,21r)-21,23-dihydroxy-11-methyl-5-oxa-13-azahexacyclo[11.9.1.0¹,⁷.0⁷,¹⁵.0¹⁰,²³.0¹⁸,²²]tricosan-4-one (NP0186999)

MOL for NP0186999 ((1r,11s,21r)-21,23-dihydroxy-11-methyl-5-oxa-13-azahexacyclo[11.9.1.0¹,⁷.0⁷,¹⁵.0¹⁰,²³.0¹⁸,²²]tricosan-4-one)

3D MOL for NP0186999 ((1r,11s,21r)-21,23-dihydroxy-11-methyl-5-oxa-13-azahexacyclo[11.9.1.0¹,⁷.0⁷,¹⁵.0¹⁰,²³.0¹⁸,²²]tricosan-4-one)

3D SDF for NP0186999 ((1r,11s,21r)-21,23-dihydroxy-11-methyl-5-oxa-13-azahexacyclo[11.9.1.0¹,⁷.0⁷,¹⁵.0¹⁰,²³.0¹⁸,²²]tricosan-4-one)

3D-SDF for NP0186999 ((1r,11s,21r)-21,23-dihydroxy-11-methyl-5-oxa-13-azahexacyclo[11.9.1.0¹,⁷.0⁷,¹⁵.0¹⁰,²³.0¹⁸,²²]tricosan-4-one)

PDB for NP0186999 ((1r,11s,21r)-21,23-dihydroxy-11-methyl-5-oxa-13-azahexacyclo[11.9.1.0¹,⁷.0⁷,¹⁵.0¹⁰,²³.0¹⁸,²²]tricosan-4-one)

3D PDB for NP0186999 ((1r,11s,21r)-21,23-dihydroxy-11-methyl-5-oxa-13-azahexacyclo[11.9.1.0¹,⁷.0⁷,¹⁵.0¹⁰,²³.0¹⁸,²²]tricosan-4-one)

SMILES for NP0186999 ((1r,11s,21r)-21,23-dihydroxy-11-methyl-5-oxa-13-azahexacyclo[11.9.1.0¹,⁷.0⁷,¹⁵.0¹⁰,²³.0¹⁸,²²]tricosan-4-one)

INCHI for NP0186999 ((1r,11s,21r)-21,23-dihydroxy-11-methyl-5-oxa-13-azahexacyclo[11.9.1.0¹,⁷.0⁷,¹⁵.0¹⁰,²³.0¹⁸,²²]tricosan-4-one)

Structure for NP0186999 ((1r,11s,21r)-21,23-dihydroxy-11-methyl-5-oxa-13-azahexacyclo[11.9.1.0¹,⁷.0⁷,¹⁵.0¹⁰,²³.0¹⁸,²²]tricosan-4-one)

3D Structure for NP0186999 ((1r,11s,21r)-21,23-dihydroxy-11-methyl-5-oxa-13-azahexacyclo[11.9.1.0¹,⁷.0⁷,¹⁵.0¹⁰,²³.0¹⁸,²²]tricosan-4-one)