NP-MRD: Showing NP-Card for methyl (1s,12r,14s,15e,18s)-12-amino-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate (NP0179741)

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Record Information

Version

2.0

Created at

2022-09-03 17:58:32 UTC

Updated at

2022-09-03 17:58:32 UTC

NP-MRD ID

NP0179741

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1s,12r,14s,15e,18s)-12-amino-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate

Description

Methyl (1S,12R,14S,15E,18S)-12-amino-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]Octadeca-3(11),4,6,8-tetraene-18-carboxylate belongs to the class of organic compounds known as vobasan alkaloids. These are alkaloids containing the vobasan skeleton. methyl (1s,12r,14s,15e,18s)-12-amino-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate is found in Hunteria zeylanica. Based on a literature review very few articles have been published on methyl (1S,12R,14S,15E,18S)-12-amino-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]Octadeca-3(11),4,6,8-tetraene-18-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032219582D          

 28 31  0  0  1  0            999 V2000
   -0.8243    1.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098   -1.1439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -2.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151   -0.7825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3878   -0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886   -0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192    1.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601    0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4323   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9808   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571   -1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099    1.3009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4683    2.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515    0.5620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2296   -0.0875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9859   -0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329    0.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206    1.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595    0.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 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
  9 17  1  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  3  1  6  0  0  0
 21 22  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 57 60  0  0  0  0  0  0  0  0999 V2000
   -1.9724   -0.1759   -3.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799    0.8764   -2.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206    0.7842   -1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.9662   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855    1.8147    0.8361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828    3.0955    1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464    0.8575    0.9104 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5436    0.3161    1.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087   -0.2948    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -1.2373   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878   -1.2801   -0.4120 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486   -0.4397    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150   -0.1598    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6408    0.7623    1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7909    1.4160    2.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430    1.1256    2.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    0.1839    1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -2.1588   -0.8110 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6322   -2.8474   -1.8513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674   -1.5674   -1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -0.3443   -1.0138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1733   -0.3987    0.3941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1517   -1.5313    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604   -2.5385    0.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6953   -0.1492    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113   -0.2717   -0.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532    0.2337    1.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347    0.4882    1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -0.1334   -4.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609   -1.1894   -3.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810    0.0412   -4.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684    1.7875   -2.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592    2.3775   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538    2.7589   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    3.2135    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384    3.9271    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    2.9897    2.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    1.3265    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226   -0.3552    2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    1.1746    2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301   -1.8965   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7711   -0.6813   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6983    0.9977    1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373    2.1437    2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501    1.6747    2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335   -3.0682   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188   -3.4059   -2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719   -3.5504   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1111   -2.4088   -1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381   -1.4444   -2.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3110    0.1908   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -1.2561    2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294   -2.0345    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674   -3.4254    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1955    0.3220    0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0743   -0.1513    2.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277    1.5503    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
 27 25  1  0
 25 26  2  0
 22 25  1  6
 22 23  1  0
 23 24  1  0
 22  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  2  2  0
  2  1  1  0
 21 22  1  0
  5  7  1  0
 17  9  1  0
 17 12  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
  7 38  1  6
  8 39  1  0
  8 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 18 46  1  1
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  1
  4 33  1  0
  4 34  1  0
  6 35  1  0
  6 36  1  0
  6 37  1  0
  2 32  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
M  END


  Mrv1652309032219582D          

 28 31  0  0  1  0            999 V2000
   -0.8243    1.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098   -1.1439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -2.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151   -0.7825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3878   -0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886   -0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192    1.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601    0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4323   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9808   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571   -1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099    1.3009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4683    2.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515    0.5620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2296   -0.0875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9859   -0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329    0.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206    1.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595    0.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 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
  9 17  1  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  3  1  6  0  0  0
 21 22  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0179741

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]1(CO)[C@@H]2CC3=C(NC4=CC=CC=C34)[C@H](N)C[C@H]1\C(CN2C)=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N3O3/c1-4-13-11-25(2)19-9-15-14-7-5-6-8-18(14)24-20(15)17(23)10-16(13)22(19,12-26)21(27)28-3/h4-8,16-17,19,24,26H,9-12,23H2,1-3H3/b13-4-/t16-,17+,19-,22-/m0/s1

> <INCHI_KEY>
QMJONXXIALRJAC-CIIVQEOSSA-N

> <FORMULA>
C22H29N3O3

> <MOLECULAR_WEIGHT>
383.492

> <EXACT_MASS>
383.220891806

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.01315758539806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1S,12R,14S,15E,18S)-12-amino-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraene-18-carboxylate

> <JCHEM_LOGP>
1.4129267403333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.426607513271609

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.68848470018473

> <JCHEM_PKA_STRONGEST_BASIC>
9.008263887317543

> <JCHEM_POLAR_SURFACE_AREA>
91.58

> <JCHEM_REFRACTIVITY>
110.06879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,12R,14S,15E,18S)-12-amino-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraene-18-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.539   2.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.227   1.147   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.140   0.266   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.051  -1.321   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.325  -2.135   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.155  -3.735   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.828  -1.461   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.457  -1.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.579  -0.139   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.503   1.399   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.943   1.947   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       7.908   0.747   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.446   0.661   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.140  -0.713   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.297  -2.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.760  -1.916   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.065  -0.542   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.312   2.428   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       4.608   4.107   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.300   2.109   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.590   1.049   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.295  -0.163   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.707  -0.405   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.355   1.269   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.234   1.216   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.025   3.020   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.778   0.305   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.543   0.883   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    9   12                                                  
CONECT   18   10   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20    3   22                                                  
CONECT   22   21    7   23   25                                             
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1S,12R,14S,15E,18S)-12-amino-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0,.0,]octadeca-3(11),4,6,8-tetraene-18-carboxylic acid	Generator

Chemical Formula

C₂₂H₂₉N₃O₃

Average Mass

383.4920 Da

Monoisotopic Mass

383.22089 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]1(CO)[C@@H]2CC3=C(NC4=CC=CC=C34)[C@H](N)C[C@H]1\C(CN2C)=C/C

InChI Identifier

InChI=1S/C22H29N3O3/c1-4-13-11-25(2)19-9-15-14-7-5-6-8-18(14)24-20(15)17(23)10-16(13)22(19,12-26)21(27)28-3/h4-8,16-17,19,24,26H,9-12,23H2,1-3H3/b13-4-/t16-,17+,19-,22-/m0/s1

InChI Key

QMJONXXIALRJAC-CIIVQEOSSA-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
Hunteria zeylanica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vobasan alkaloids. These are alkaloids containing the vobasan skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Vobasan alkaloids

Sub Class

Not Available

Direct Parent

Vobasan alkaloids

Alternative Parents

Substituents

Vobasan skeleton
Delta amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Piperidinecarboxylic acid
Beta-hydroxy acid
Aralkylamine
Hydroxy acid
Piperidine
Benzenoid
Methyl ester
Heteroaromatic compound
Pyrrole
1,3-aminoalcohol
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary amine
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Alcohol
Primary alcohol
Amine
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

163185715

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1s,12r,14s,15e,18s)-12-amino-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate (NP0179741)

MOL for NP0179741 (methyl (1s,12r,14s,15e,18s)-12-amino-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D MOL for NP0179741 (methyl (1s,12r,14s,15e,18s)-12-amino-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D SDF for NP0179741 (methyl (1s,12r,14s,15e,18s)-12-amino-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D-SDF for NP0179741 (methyl (1s,12r,14s,15e,18s)-12-amino-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

PDB for NP0179741 (methyl (1s,12r,14s,15e,18s)-12-amino-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D PDB for NP0179741 (methyl (1s,12r,14s,15e,18s)-12-amino-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

SMILES for NP0179741 (methyl (1s,12r,14s,15e,18s)-12-amino-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

INCHI for NP0179741 (methyl (1s,12r,14s,15e,18s)-12-amino-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

Structure for NP0179741 (methyl (1s,12r,14s,15e,18s)-12-amino-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D Structure for NP0179741 (methyl (1s,12r,14s,15e,18s)-12-amino-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)