NP-MRD: Showing NP-Card for (1s,12s)-1,12,15-trihydroxy-16-methoxy-21-methyl-6,8-dioxa-21-azapentacyclo[10.9.0.0²,¹⁰.0⁵,⁹.0¹³,¹⁸]henicosa-2(10),3,5(9),13(18),14,16-hexaen-11-one (NP0303562)

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Record Information

Version

2.0

Created at

2022-09-10 18:01:22 UTC

Updated at

2022-09-10 18:01:23 UTC

NP-MRD ID

NP0303562

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,12s)-1,12,15-trihydroxy-16-methoxy-21-methyl-6,8-dioxa-21-azapentacyclo[10.9.0.0²,¹⁰.0⁵,⁹.0¹³,¹⁸]henicosa-2(10),3,5(9),13(18),14,16-hexaen-11-one

Description

(1S,12S)-1,12,15-trihydroxy-16-methoxy-21-methyl-6,8-dioxa-21-azapentacyclo[10.9.0.0²,¹⁰.0⁵,⁹.0¹³,¹⁸]Henicosa-2(10),3,5(9),13,15,17-hexaen-11-one belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom). (1s,12s)-1,12,15-trihydroxy-16-methoxy-21-methyl-6,8-dioxa-21-azapentacyclo[10.9.0.0²,¹⁰.0⁵,⁹.0¹³,¹⁸]henicosa-2(10),3,5(9),13(18),14,16-hexaen-11-one is found in Fumaria densiflora. Based on a literature review very few articles have been published on (1S,12S)-1,12,15-trihydroxy-16-methoxy-21-methyl-6,8-dioxa-21-azapentacyclo[10.9.0.0²,¹⁰.0⁵,⁹.0¹³,¹⁸]Henicosa-2(10),3,5(9),13,15,17-hexaen-11-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102220012D          

 28 32  0  0  1  0            999 V2000
   -1.7358    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389   -0.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809   -0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840   -1.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261   -1.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350   -1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381   -0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167    0.8228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -1.3507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2391   -0.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472   -0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626    0.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609   -1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -2.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -2.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -2.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5460   -0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831   -0.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   -0.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733   -1.1025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671   -2.1050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2305   -2.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792   -3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759   -2.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524   -2.4597    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 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
 18 22  1  0  0  0  0
 15 23  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  5 28  1  0  0  0  0
M  END

     RDKit          3D

 47 51  0  0  0  0  0  0  0  0999 V2000
   -6.0595   -0.8161    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1309   -0.5122    1.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106   -0.1533    0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225   -0.0717   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032    0.2875   -0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    0.5722    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735    0.4801    1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748    0.1268    2.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334    0.0556    3.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551    0.9673    0.4005 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4288    2.3493    0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700    0.2310    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225   -0.3653    2.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653    0.3125    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822    0.5468   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122    0.6807   -1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118    0.5746   -1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    0.3408    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944    0.2116    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397   -0.0161    2.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371   -0.2259    2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349    0.1923    0.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142    0.6094   -0.9604 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5892    1.5980   -1.8966 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006   -0.6593   -1.4608 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4033   -1.7402   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379   -0.6314   -2.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806    0.2881   -2.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9290   -1.8120   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0802   -0.7742    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0053   -0.0582   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202   -0.3026   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237    0.7016    2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922   -0.2072    3.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650    2.6468    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598    0.8654   -2.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4275    0.6739   -1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3202    0.3740    2.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9673   -1.3165    2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    1.6707   -2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267   -2.6803   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455   -1.7443    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -1.8965   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   -1.6615   -2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -0.3287   -3.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563    1.3171   -2.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -0.1207   -2.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  6 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 15 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  8  3  1  0
 23 10  1  0
 28  5  1  0
 19 14  1  0
 22 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  7 33  1  0
  9 34  1  0
 11 35  1  0
 16 36  1  0
 17 37  1  0
 21 38  1  0
 21 39  1  0
 24 40  1  0
 26 41  1  0
 26 42  1  0
 26 43  1  0
 27 44  1  0
 27 45  1  0
 28 46  1  0
 28 47  1  0
M  END


  Mrv1652309102220012D          

 28 32  0  0  1  0            999 V2000
   -1.7358    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389   -0.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809   -0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840   -1.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261   -1.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350   -1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381   -0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167    0.8228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -1.3507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2391   -0.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472   -0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626    0.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609   -1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -2.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -2.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -2.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5460   -0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831   -0.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   -0.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733   -1.1025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671   -2.1050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2305   -2.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792   -3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759   -2.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524   -2.4597    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 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
 18 22  1  0  0  0  0
 15 23  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  5 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303562

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1O)[C@@]1(O)C(=O)C3=C(C=CC4=C3OCO4)[C@@]1(O)N(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO7/c1-21-6-5-10-7-15(26-2)13(22)8-12(10)19(24)18(23)16-11(20(19,21)25)3-4-14-17(16)28-9-27-14/h3-4,7-8,22,24-25H,5-6,9H2,1-2H3/t19-,20+/m1/s1

> <INCHI_KEY>
IDMQSJIRQBRWHI-UXHICEINSA-N

> <FORMULA>
C20H19NO7

> <MOLECULAR_WEIGHT>
385.372

> <EXACT_MASS>
385.116151956

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.80646265637628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,12S)-1,12,15-trihydroxy-16-methoxy-21-methyl-6,8-dioxa-21-azapentacyclo[10.9.0.0^{2,10}.0^{5,9}.0^{13,18}]henicosa-2(10),3,5(9),13(18),14,16-hexaen-11-one

> <JCHEM_LOGP>
1.5678728636666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.72317580541372

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.915046447945196

> <JCHEM_PKA_STRONGEST_BASIC>
3.987897748931458

> <JCHEM_POLAR_SURFACE_AREA>
108.69

> <JCHEM_REFRACTIVITY>
97.7174

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,12S)-1,12,15-trihydroxy-16-methoxy-21-methyl-6,8-dioxa-21-azapentacyclo[10.9.0.0^{2,10}.0^{5,9}.0^{13,18}]henicosa-2(10),3,5(9),13(18),14,16-hexaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.240   1.223   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.059  -0.307   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.644  -0.915   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.464  -2.444   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.049  -3.052   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.185  -2.131   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.004  -0.602   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.410   0.007   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.591   1.536   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.675  -2.521   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.313  -1.024   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.822  -1.493   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.664   0.039   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.154  -2.266   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.831  -3.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.973  -4.804   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.439  -4.331   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.762  -2.825   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.619  -1.793   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.248  -0.387   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.780  -0.551   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.097  -2.058   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.299  -3.929   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.164  -5.203   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       2.587  -5.295   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       3.508  -6.529   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.075  -5.589   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.098  -4.591   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    6   11   12   23                                             
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18                                                       
CONECT   23   15   10   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27    5                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₉NO₇

Average Mass

385.3720 Da

Monoisotopic Mass

385.11615 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1O)[C@@]1(O)C(=O)C3=C(C=CC4=C3OCO4)[C@@]1(O)N(C)CC2

InChI Identifier

InChI=1S/C20H19NO7/c1-21-6-5-10-7-15(26-2)13(22)8-12(10)19(24)18(23)16-11(20(19,21)25)3-4-14-17(16)28-9-27-14/h3-4,7-8,22,24-25H,5-6,9H2,1-2H3/t19-,20+/m1/s1

InChI Key

IDMQSJIRQBRWHI-UXHICEINSA-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
Fumaria densiflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzazepines

Sub Class

Not Available

Direct Parent

Benzazepines

Alternative Parents

Substituents

Benzazepine
Indanone
Benzodioxole
Indane
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Azepine
Benzenoid
Tertiary alcohol
Ketone
Acetal
Alkanolamine
Ether
Oxacycle
Azacycle
Polyol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen 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

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

163069059

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,12s)-1,12,15-trihydroxy-16-methoxy-21-methyl-6,8-dioxa-21-azapentacyclo[10.9.0.0²,¹⁰.0⁵,⁹.0¹³,¹⁸]henicosa-2(10),3,5(9),13(18),14,16-hexaen-11-one (NP0303562)

MOL for NP0303562 ((1s,12s)-1,12,15-trihydroxy-16-methoxy-21-methyl-6,8-dioxa-21-azapentacyclo[10.9.0.0²,¹⁰.0⁵,⁹.0¹³,¹⁸]henicosa-2(10),3,5(9),13(18),14,16-hexaen-11-one)

3D MOL for NP0303562 ((1s,12s)-1,12,15-trihydroxy-16-methoxy-21-methyl-6,8-dioxa-21-azapentacyclo[10.9.0.0²,¹⁰.0⁵,⁹.0¹³,¹⁸]henicosa-2(10),3,5(9),13(18),14,16-hexaen-11-one)

3D SDF for NP0303562 ((1s,12s)-1,12,15-trihydroxy-16-methoxy-21-methyl-6,8-dioxa-21-azapentacyclo[10.9.0.0²,¹⁰.0⁵,⁹.0¹³,¹⁸]henicosa-2(10),3,5(9),13(18),14,16-hexaen-11-one)

3D-SDF for NP0303562 ((1s,12s)-1,12,15-trihydroxy-16-methoxy-21-methyl-6,8-dioxa-21-azapentacyclo[10.9.0.0²,¹⁰.0⁵,⁹.0¹³,¹⁸]henicosa-2(10),3,5(9),13(18),14,16-hexaen-11-one)

PDB for NP0303562 ((1s,12s)-1,12,15-trihydroxy-16-methoxy-21-methyl-6,8-dioxa-21-azapentacyclo[10.9.0.0²,¹⁰.0⁵,⁹.0¹³,¹⁸]henicosa-2(10),3,5(9),13(18),14,16-hexaen-11-one)

3D PDB for NP0303562 ((1s,12s)-1,12,15-trihydroxy-16-methoxy-21-methyl-6,8-dioxa-21-azapentacyclo[10.9.0.0²,¹⁰.0⁵,⁹.0¹³,¹⁸]henicosa-2(10),3,5(9),13(18),14,16-hexaen-11-one)

SMILES for NP0303562 ((1s,12s)-1,12,15-trihydroxy-16-methoxy-21-methyl-6,8-dioxa-21-azapentacyclo[10.9.0.0²,¹⁰.0⁵,⁹.0¹³,¹⁸]henicosa-2(10),3,5(9),13(18),14,16-hexaen-11-one)

INCHI for NP0303562 ((1s,12s)-1,12,15-trihydroxy-16-methoxy-21-methyl-6,8-dioxa-21-azapentacyclo[10.9.0.0²,¹⁰.0⁵,⁹.0¹³,¹⁸]henicosa-2(10),3,5(9),13(18),14,16-hexaen-11-one)

Structure for NP0303562 ((1s,12s)-1,12,15-trihydroxy-16-methoxy-21-methyl-6,8-dioxa-21-azapentacyclo[10.9.0.0²,¹⁰.0⁵,⁹.0¹³,¹⁸]henicosa-2(10),3,5(9),13(18),14,16-hexaen-11-one)

3D Structure for NP0303562 ((1s,12s)-1,12,15-trihydroxy-16-methoxy-21-methyl-6,8-dioxa-21-azapentacyclo[10.9.0.0²,¹⁰.0⁵,⁹.0¹³,¹⁸]henicosa-2(10),3,5(9),13(18),14,16-hexaen-11-one)