NP-MRD: Showing NP-Card for 21-amino-15,19-dimethyl-4-oxa-14-azahexacyclo[14.4.1.0²,⁷.0⁸,²⁰.0¹²,¹⁹.0¹⁴,¹⁸]henicosa-1(21),2(7),8(20)-triene-3,9-dione (NP0262239)

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Record Information

Version

2.0

Created at

2022-09-08 04:56:00 UTC

Updated at

2022-09-08 04:56:00 UTC

NP-MRD ID

NP0262239

Secondary Accession Numbers

None

Natural Product Identification

Common Name

21-amino-15,19-dimethyl-4-oxa-14-azahexacyclo[14.4.1.0²,⁷.0⁸,²⁰.0¹²,¹⁹.0¹⁴,¹⁸]henicosa-1(21),2(7),8(20)-triene-3,9-dione

Description

21-Amino-15,19-dimethyl-4-oxa-14-azahexacyclo[14.4.1.0²,⁷.0⁸,²⁰.0¹²,¹⁹.0¹⁴,¹⁸]Henicosa-1(21),2(7),8(20)-triene-3,9-dione belongs to the class of organic compounds known as azulenes. These are polycyclic aromatic compounds containing the azulene skeleton, which consists of the cyclopentadiene ring fused to a cycloheptadiene ring. 21-amino-15,19-dimethyl-4-oxa-14-azahexacyclo[14.4.1.0²,⁷.0⁸,²⁰.0¹²,¹⁹.0¹⁴,¹⁸]henicosa-1(21),2(7),8(20)-triene-3,9-dione is found in Daphniphyllum paxianum. 21-Amino-15,19-dimethyl-4-oxa-14-azahexacyclo[14.4.1.0²,⁷.0⁸,²⁰.0¹²,¹⁹.0¹⁴,¹⁸]Henicosa-1(21),2(7),8(20)-triene-3,9-dione is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261502232D          

 26 31  0  0  0  0            999 V2000
   -1.1821   -0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759   -0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432   -0.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584    0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917    0.6228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754    1.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8462    2.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262    2.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684    1.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624   -0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -0.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310   -1.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263   -0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473    0.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589    0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542   -0.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379   -0.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0331   -1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830    1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276    1.6471    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
  2  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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 14 25  1  0  0  0  0
  5 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 50 55  0  0  0  0  0  0  0  0999 V2000
   -1.9644   -2.1250    1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409   -1.2468    0.4580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9728   -1.8082   -0.8950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2400   -0.6014   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    0.4965   -0.8947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8082   -0.0495    0.4362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    1.0677    1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109    2.1540    0.3392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2926    2.9073    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    3.3818    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    2.2286    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832    2.4471    0.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    0.8437   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710    0.4285   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -1.0374   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830   -1.9370   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -3.0948   -1.5616 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -1.4169   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274   -0.2750    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973   -0.2827    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897   -1.5581    1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044   -2.6925    0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -2.7019    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -3.7729   -0.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505    1.3391   -0.8897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6314    2.1278   -2.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187   -3.1668    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -1.6473    2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995   -2.1208    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5373   -1.2312    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068   -2.6949   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910   -0.5592   -2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212   -0.7501   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067    1.1735   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0120    1.3247    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061    1.0517    2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    2.7981   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586    3.7989    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707    2.2844    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    3.8165   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    4.1663    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459   -3.0793   -2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804   -4.0193   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071    0.5480    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729   -0.1686   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366   -1.5709    2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093   -1.6395    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624    2.1489   -2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832    3.1282   -2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067    1.5865   -2.9721 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  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 15 16  2  0
 16 17  1  0
 14 25  1  0
 25 26  1  6
  6  2  1  0
 25  8  1  0
 16  3  1  0
 25  5  1  0
 19 13  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  6
  3 31  1  6
  4 32  1  0
  4 33  1  0
  5 34  1  1
  7 35  1  0
  7 36  1  0
  8 37  1  6
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 17 42  1  0
 17 43  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
M  END


  Mrv1533004261502232D          

 26 31  0  0  0  0            999 V2000
   -1.1821   -0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759   -0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432   -0.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584    0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917    0.6228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754    1.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8462    2.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262    2.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684    1.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624   -0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -0.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310   -1.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263   -0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473    0.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589    0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542   -0.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379   -0.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0331   -1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830    1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276    1.6471    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
  2  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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 14 25  1  0  0  0  0
  5 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0262239

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2CC3N1CC1CCC(=O)C4=C(C(C5=C4CCOC5=O)=C2N)C31C

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O3/c1-9-12-7-14-21(2)10(8-23(9)14)3-4-13(24)15-11-5-6-26-20(25)16(11)17(18(15)21)19(12)22/h9-10,12,14H,3-8,22H2,1-2H3

> <INCHI_KEY>
UOYTYFVNDNZIOW-UHFFFAOYSA-N

> <FORMULA>
C21H24N2O3

> <MOLECULAR_WEIGHT>
352.434

> <EXACT_MASS>
352.178692641

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.0670493948835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
21-amino-15,19-dimethyl-4-oxa-14-azahexacyclo[14.4.1.0²,⁷.0⁸,²⁰.0¹²,¹⁹.0¹⁴,¹⁸]henicosa-1(21),2(7),8(20)-triene-3,9-dione

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
0.032320698999999814

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.496141653237522

> <JCHEM_PKA_STRONGEST_BASIC>
10.479343377514663

> <JCHEM_POLAR_SURFACE_AREA>
72.63

> <JCHEM_REFRACTIVITY>
99.18109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
21-amino-15,19-dimethyl-4-oxa-14-azahexacyclo[14.4.1.0²,⁷.0⁸,²⁰.0¹²,¹⁹.0¹⁴,¹⁸]henicosa-1(21),2(7),8(20)-triene-3,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -2.207  -1.302   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.848  -0.578   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.702  -1.475   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.827  -0.404   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.669   1.030   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.731   1.163   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.540   2.798   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.074   3.275   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.894   4.603   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.446   4.852   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.612   3.787   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.022   4.407   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.608   2.200   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.306   1.327   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.663  -0.264   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.452  -1.448   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.044  -2.870   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.276  -0.276   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.845   1.155   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.368   1.378   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.323   0.170   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.754  -1.261   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.231  -1.484   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.662  -2.915   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.835   1.918   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.852   3.075   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   25                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   19                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15    3   17                                                  
CONECT   17   16                                                            
CONECT   18   15   19   23                                                  
CONECT   19   18   13   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25   14    5    8   26                                             
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄N₂O₃

Average Mass

352.4340 Da

Monoisotopic Mass

352.17869 Da

IUPAC Name

21-amino-15,19-dimethyl-4-oxa-14-azahexacyclo[14.4.1.0²,⁷.0⁸,²⁰.0¹²,¹⁹.0¹⁴,¹⁸]henicosa-1(21),2(7),8(20)-triene-3,9-dione

Traditional Name

21-amino-15,19-dimethyl-4-oxa-14-azahexacyclo[14.4.1.0²,⁷.0⁸,²⁰.0¹²,¹⁹.0¹⁴,¹⁸]henicosa-1(21),2(7),8(20)-triene-3,9-dione

CAS Registry Number

Not Available

SMILES

CC1C2CC3N1CC1CCC(=O)C4=C(C(C5=C4CCOC5=O)=C2N)C31C

InChI Identifier

InChI=1S/C21H24N2O3/c1-9-12-7-14-21(2)10(8-23(9)14)3-4-13(24)15-11-5-6-26-20(25)16(11)17(18(15)21)19(12)22/h9-10,12,14H,3-8,22H2,1-2H3

InChI Key

UOYTYFVNDNZIOW-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
Daphniphyllum paxianum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azulenes. These are polycyclic aromatic compounds containing the azulene skeleton, which consists of the cyclopentadiene ring fused to a cycloheptadiene ring.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Olefins

Direct Parent

Azulenes

Alternative Parents

Substituents

Azulene
Pyrrolizidine
Dihydropyranone
Pyran
N-alkylpyrrolidine
Pyrrolidine
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Amino acid or derivatives
Carboxylic acid ester
Ketone
Lactone
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Enamine
Oxacycle
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Primary aliphatic amine
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
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	1.95	ALOGPS
logP	0.032	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	19.5	ChemAxon
pKa (Strongest Basic)	10.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.63 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	99.18 m³·mol⁻¹	ChemAxon
Polarizability	38.07 Å³	ChemAxon
Number of Rings	6	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 21-amino-15,19-dimethyl-4-oxa-14-azahexacyclo[14.4.1.0²,⁷.0⁸,²⁰.0¹²,¹⁹.0¹⁴,¹⁸]henicosa-1(21),2(7),8(20)-triene-3,9-dione (NP0262239)

MOL for NP0262239 (21-amino-15,19-dimethyl-4-oxa-14-azahexacyclo[14.4.1.0²,⁷.0⁸,²⁰.0¹²,¹⁹.0¹⁴,¹⁸]henicosa-1(21),2(7),8(20)-triene-3,9-dione)

3D MOL for NP0262239 (21-amino-15,19-dimethyl-4-oxa-14-azahexacyclo[14.4.1.0²,⁷.0⁸,²⁰.0¹²,¹⁹.0¹⁴,¹⁸]henicosa-1(21),2(7),8(20)-triene-3,9-dione)

3D SDF for NP0262239 (21-amino-15,19-dimethyl-4-oxa-14-azahexacyclo[14.4.1.0²,⁷.0⁸,²⁰.0¹²,¹⁹.0¹⁴,¹⁸]henicosa-1(21),2(7),8(20)-triene-3,9-dione)

3D-SDF for NP0262239 (21-amino-15,19-dimethyl-4-oxa-14-azahexacyclo[14.4.1.0²,⁷.0⁸,²⁰.0¹²,¹⁹.0¹⁴,¹⁸]henicosa-1(21),2(7),8(20)-triene-3,9-dione)

PDB for NP0262239 (21-amino-15,19-dimethyl-4-oxa-14-azahexacyclo[14.4.1.0²,⁷.0⁸,²⁰.0¹²,¹⁹.0¹⁴,¹⁸]henicosa-1(21),2(7),8(20)-triene-3,9-dione)

3D PDB for NP0262239 (21-amino-15,19-dimethyl-4-oxa-14-azahexacyclo[14.4.1.0²,⁷.0⁸,²⁰.0¹²,¹⁹.0¹⁴,¹⁸]henicosa-1(21),2(7),8(20)-triene-3,9-dione)

SMILES for NP0262239 (21-amino-15,19-dimethyl-4-oxa-14-azahexacyclo[14.4.1.0²,⁷.0⁸,²⁰.0¹²,¹⁹.0¹⁴,¹⁸]henicosa-1(21),2(7),8(20)-triene-3,9-dione)

INCHI for NP0262239 (21-amino-15,19-dimethyl-4-oxa-14-azahexacyclo[14.4.1.0²,⁷.0⁸,²⁰.0¹²,¹⁹.0¹⁴,¹⁸]henicosa-1(21),2(7),8(20)-triene-3,9-dione)

Structure for NP0262239 (21-amino-15,19-dimethyl-4-oxa-14-azahexacyclo[14.4.1.0²,⁷.0⁸,²⁰.0¹²,¹⁹.0¹⁴,¹⁸]henicosa-1(21),2(7),8(20)-triene-3,9-dione)

3D Structure for NP0262239 (21-amino-15,19-dimethyl-4-oxa-14-azahexacyclo[14.4.1.0²,⁷.0⁸,²⁰.0¹²,¹⁹.0¹⁴,¹⁸]henicosa-1(21),2(7),8(20)-triene-3,9-dione)