NP-MRD: Showing NP-Card for 24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.0²,¹⁰.0⁴,⁸.0¹²,²⁴.0¹⁵,²³.0¹⁶,²⁰]pentacosa-2,4(8),9,15,20,22-hexaene (NP0216464)

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Record Information

Version

2.0

Created at

2022-09-05 16:26:54 UTC

Updated at

2022-09-05 16:26:54 UTC

NP-MRD ID

NP0216464

Secondary Accession Numbers

None

Natural Product Identification

Common Name

24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.0²,¹⁰.0⁴,⁸.0¹²,²⁴.0¹⁵,²³.0¹⁶,²⁰]pentacosa-2,4(8),9,15,20,22-hexaene

Description

24,25-Dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.0²,¹⁰.0⁴,⁸.0¹²,²⁴.0¹⁵,²³.0¹⁶,²⁰]Pentacosa-2,4(8),9,15(23),16(20),21-hexaene belongs to the class of organic compounds known as hexahydrobenzophenanthridine alkaloids. These are alkaloids containing a hexahydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a hexahydrophenanthridine moiety. 24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.0²,¹⁰.0⁴,⁸.0¹²,²⁴.0¹⁵,²³.0¹⁶,²⁰]pentacosa-2,4(8),9,15,20,22-hexaene is found in Corydalis bungeana, Corydalis conspersa and Corydalis incisa. 24,25-Dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.0²,¹⁰.0⁴,⁸.0¹²,²⁴.0¹⁵,²³.0¹⁶,²⁰]Pentacosa-2,4(8),9,15(23),16(20),21-hexaene is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161518282D          

 27 33  0  0  0  0            999 V2000
    5.1578   -0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6402   -0.0365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832    0.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595    1.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6991    0.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1556    0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9708    0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2686   -0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0396   -0.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9987   -1.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2023   -1.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7511   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359   -1.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6382   -0.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7133    0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8157   -0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5432   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1277   -0.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0979   -1.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3690   -2.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699   -1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766   -1.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161   -1.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248   -0.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997   -0.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286   -0.5614    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
  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  2  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  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
  3 27  1  0  0  0  0
 19 27  1  0  0  0  0
M  END

     RDKit          3D

 46 52  0  0  0  0  0  0  0  0999 V2000
   -0.4225    1.2126   -2.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644    0.1269   -1.4320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -0.8420   -1.4740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7337   -2.0620   -1.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749   -1.9046    0.0412 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5152   -2.0085   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617   -0.7356   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343   -0.7660   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3515    0.4309   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161    1.6492    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213    1.6754    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522    0.4962   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696    0.4995   -0.1164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2694   -0.6422    0.8199 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3807   -0.5791    2.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -0.4862    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110   -0.2581    1.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003   -0.1284    1.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4798   -0.2284    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774   -0.4611   -0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -0.5826   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4663   -0.5224   -1.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7950   -0.1802   -1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7823   -0.1470    0.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320    2.6859    0.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8998    2.1001   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    0.7108   -0.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    0.9781   -3.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719    1.3731   -2.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    2.1717   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731   -0.9245   -2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -2.7479    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225   -2.4669   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299   -2.7339    0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909   -1.6966   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    2.6144    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550    1.4621    0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -1.1644    2.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727   -1.0838    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003    0.4784    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594   -0.1809    2.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619    0.0520    2.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0729    0.8365   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5048   -0.9256   -1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266    2.3783   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342    2.5269    0.5279 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  2  0
  8  9  1  0
  9 10  2  0
 10 25  1  0
 25 26  1  0
 26 27  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 24  1  0
 24 23  1  0
 23 22  1  0
 22 20  1  0
 20 21  2  0
 13  2  1  0
 21 16  1  0
 21  3  1  0
 14  5  1  0
 20 19  1  0
 12  7  1  0
 27  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  6
  5 32  1  1
  6 33  1  0
  6 34  1  0
  8 35  1  0
 26 45  1  0
 26 46  1  0
 11 36  1  0
 13 37  1  1
 15 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 23 43  1  0
 23 44  1  0
M  END


  Mrv1533004161518282D          

 27 33  0  0  0  0            999 V2000
    5.1578   -0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6402   -0.0365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832    0.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595    1.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6991    0.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1556    0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9708    0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2686   -0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0396   -0.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9987   -1.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2023   -1.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7511   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359   -1.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6382   -0.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7133    0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8157   -0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5432   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1277   -0.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0979   -1.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3690   -2.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699   -1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766   -1.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161   -1.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248   -0.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997   -0.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286   -0.5614    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
  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  2  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  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
  3 27  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216464

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C2OC3CC4=CC5=C(OCO5)C=C4C1C3(C)C1=CC=C3OCOC3=C21

> <INCHI_IDENTIFIER>
InChI=1S/C21H19NO5/c1-21-12-3-4-13-18(26-9-23-13)17(12)20-22(2)19(21)11-7-15-14(24-8-25-15)5-10(11)6-16(21)27-20/h3-5,7,16,19-20H,6,8-9H2,1-2H3

> <INCHI_KEY>
MARJZNJEWWKEKF-UHFFFAOYSA-N

> <FORMULA>
C21H19NO5

> <MOLECULAR_WEIGHT>
365.385

> <EXACT_MASS>
365.126322716

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.292532907025546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.0²,¹⁰.0⁴,⁸.0¹²,²⁴.0¹⁵,²³.0¹⁶,²⁰]pentacosa-2,4(8),9,15,20,22-hexaene

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
3.3445759386666665

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.5003111358904215

> <JCHEM_POLAR_SURFACE_AREA>
49.39

> <JCHEM_REFRACTIVITY>
94.8709

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.0²,¹⁰.0⁴,⁸.0¹²,²⁴.0¹⁵,²³.0¹⁶,²⁰]pentacosa-2,4(8),9,15,20,22-hexaene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       9.628  -1.317   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      10.528  -0.068   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      10.235   0.964   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.498   2.046   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.878   1.211   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.372   1.730   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.224   0.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.746   0.200   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.301  -1.236   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      18.741  -1.784   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      18.664  -3.322   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      17.178  -3.725   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      16.335  -2.435   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.814  -2.199   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.258  -0.762   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.532   0.022   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.723  -0.863   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.081  -1.589   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.438  -1.866   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.383  -3.405   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.022  -4.126   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.717  -3.308   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.236  -3.731   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.377  -2.453   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.326  -1.241   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.773  -1.769   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.133  -1.048   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14    7   16                                                  
CONECT   16   15    2   17                                                  
CONECT   17   16    5   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22   27                                                  
CONECT   27   26    3   19                                                  
MASTER        0    0    0    0    0    0    0    0   27    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₁₉NO₅

Average Mass

365.3850 Da

Monoisotopic Mass

365.12632 Da

IUPAC Name

24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.0²,¹⁰.0⁴,⁸.0¹²,²⁴.0¹⁵,²³.0¹⁶,²⁰]pentacosa-2,4(8),9,15,20,22-hexaene

Traditional Name

24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.0²,¹⁰.0⁴,⁸.0¹²,²⁴.0¹⁵,²³.0¹⁶,²⁰]pentacosa-2,4(8),9,15,20,22-hexaene

CAS Registry Number

Not Available

SMILES

CN1C2OC3CC4=CC5=C(OCO5)C=C4C1C3(C)C1=CC=C3OCOC3=C21

InChI Identifier

InChI=1S/C21H19NO5/c1-21-12-3-4-13-18(26-9-23-13)17(12)20-22(2)19(21)11-7-15-14(24-8-25-15)5-10(11)6-16(21)27-20/h3-5,7,16,19-20H,6,8-9H2,1-2H3

InChI Key

MARJZNJEWWKEKF-UHFFFAOYSA-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
Corydalis bungeana	LOTUS Database	35616633
Corydalis conspersa	LOTUS Database	35616633
Corydalis incisa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexahydrobenzophenanthridine alkaloids. These are alkaloids containing a hexahydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a hexahydrophenanthridine moiety.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Benzophenanthridine alkaloids

Sub Class

Hexahydrobenzophenanthridine alkaloids

Direct Parent

Hexahydrobenzophenanthridine alkaloids

Alternative Parents

Substituents

Hexahydrobenzophenanthridine alkaloid skeleton
Benzoquinoline
Naphthopyran
Phenanthridine
Benzopyran
Isochromane
Naphthalene
Quinoline
Tetrahydroisoquinoline
Tetralin
2-benzopyran
Benzodioxole
Pyran
Oxazinane
1,3-oxazinane
Benzenoid
Acetal
Organoheterocyclic compound
Azacycle
Oxacycle
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.66	ALOGPS
logP	3.34	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	49.39 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	94.87 m³·mol⁻¹	ChemAxon
Polarizability	38.29 Å³	ChemAxon
Number of Rings	7	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

5316102

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.0²,¹⁰.0⁴,⁸.0¹²,²⁴.0¹⁵,²³.0¹⁶,²⁰]pentacosa-2,4(8),9,15,20,22-hexaene (NP0216464)

MOL for NP0216464 (24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.0²,¹⁰.0⁴,⁸.0¹²,²⁴.0¹⁵,²³.0¹⁶,²⁰]pentacosa-2,4(8),9,15,20,22-hexaene)

3D MOL for NP0216464 (24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.0²,¹⁰.0⁴,⁸.0¹²,²⁴.0¹⁵,²³.0¹⁶,²⁰]pentacosa-2,4(8),9,15,20,22-hexaene)

3D SDF for NP0216464 (24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.0²,¹⁰.0⁴,⁸.0¹²,²⁴.0¹⁵,²³.0¹⁶,²⁰]pentacosa-2,4(8),9,15,20,22-hexaene)

3D-SDF for NP0216464 (24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.0²,¹⁰.0⁴,⁸.0¹²,²⁴.0¹⁵,²³.0¹⁶,²⁰]pentacosa-2,4(8),9,15,20,22-hexaene)

PDB for NP0216464 (24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.0²,¹⁰.0⁴,⁸.0¹²,²⁴.0¹⁵,²³.0¹⁶,²⁰]pentacosa-2,4(8),9,15,20,22-hexaene)

3D PDB for NP0216464 (24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.0²,¹⁰.0⁴,⁸.0¹²,²⁴.0¹⁵,²³.0¹⁶,²⁰]pentacosa-2,4(8),9,15,20,22-hexaene)

SMILES for NP0216464 (24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.0²,¹⁰.0⁴,⁸.0¹²,²⁴.0¹⁵,²³.0¹⁶,²⁰]pentacosa-2,4(8),9,15,20,22-hexaene)

INCHI for NP0216464 (24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.0²,¹⁰.0⁴,⁸.0¹²,²⁴.0¹⁵,²³.0¹⁶,²⁰]pentacosa-2,4(8),9,15,20,22-hexaene)

Structure for NP0216464 (24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.0²,¹⁰.0⁴,⁸.0¹²,²⁴.0¹⁵,²³.0¹⁶,²⁰]pentacosa-2,4(8),9,15,20,22-hexaene)

3D Structure for NP0216464 (24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.0²,¹⁰.0⁴,⁸.0¹²,²⁴.0¹⁵,²³.0¹⁶,²⁰]pentacosa-2,4(8),9,15,20,22-hexaene)