NP-MRD: Showing NP-Card for angustifonine A (NP0043068)

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Record Information

Version

1.0

Created at

2021-06-21 00:34:24 UTC

Updated at

2021-06-30 00:18:32 UTC

NP-MRD ID

NP0043068

Secondary Accession Numbers

None

Natural Product Identification

Common Name

angustifonine A

Provided By

JEOL Database JEOL Logo

Description

Angustifonine A belongs to the class of organic compounds known as plumeran-type alkaloids. These are alkaloids with a structure based on the plumeran skeleton. Plumeran is a pentacyclic compound that consists of a pyrrolidine ring shed to the quinoline moiety of pyrido[3,2-c]carbazole ring system. angustifonine A is found in Bousigonia angustifolia. It was first documented in 2014 (Fu,, Y.-h., et al.). Based on a literature review very few articles have been published on Angustifonine A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102343D          

 93102  0  0  0  0            999 V2000
   -0.4468   -3.7639   -1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -2.4880   -1.6362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2133   -1.5007   -2.8493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7853   -2.2332   -4.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -1.7507   -4.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740   -0.4500   -4.4908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4315   -0.0513   -3.0771 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6679    1.4319   -2.9925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3111    2.0134   -2.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    1.0864   -2.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340    1.2751   -2.5636 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579    2.5997   -2.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046    2.9352   -2.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458    4.2628   -2.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510    5.2907   -2.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054    4.9982   -2.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386    3.6714   -2.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965    3.3995   -3.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071    4.2780   -3.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    0.1026   -2.4349 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2405   -0.2255   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088    0.3036    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756   -0.0351    1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738   -0.8751    1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026   -1.4187    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457   -1.0870   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198   -1.5389   -1.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687   -2.4781   -1.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468   -1.0633    2.9998 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197   -0.1918    3.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    0.3739    4.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -0.1027    5.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841   -0.7705    5.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    0.2991    7.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585   -0.1277    7.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637    1.6213    5.2742 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5180    2.5524    4.0425 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8421    3.0873    3.4075 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8282    3.7512    4.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395    3.7514    4.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334    3.8786    4.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873    2.8315    3.3467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6537    1.5791    3.3901 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2007    0.4672    2.6435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0790   -0.5459    2.8348 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2204    0.2963    2.7163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2537    1.7503    2.9422 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2449   -1.0867   -3.2221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0710   -0.2356   -2.4737 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6240   -3.5507   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -4.3685   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9860   -1.9701   -0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1423   -2.2953   -5.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5284   -0.5371   -4.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238    0.3012   -5.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218    1.6502   -2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2527    1.8122   -3.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464    2.1809   -2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    4.4912   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    6.3184   -2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984    5.8000   -3.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    0.3324   -2.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    0.9550   -0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345   -2.0697    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977   -3.3857   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4564   -2.7640   -2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926   -2.0301   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132   -1.3874    3.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033    0.2456    8.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023   -1.2206    7.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286    0.2895    7.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011    2.1916    6.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849    1.3215    5.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924    3.8148    2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    2.2793    2.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    4.1352    3.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    3.0411    5.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813    4.5951    4.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179    4.5242    5.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    4.7582    4.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    3.1839    2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699    2.6920    3.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430    0.1028    3.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473    0.7065    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611   -0.9948    3.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575   -1.3596    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410    2.3041    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109   -1.9548   -3.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446   -0.7727   -4.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596   -0.2878   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 20  1  0  0  0  0
 20 48  1  0  0  0  0
 48  3  1  0  0  0  0
 49  3  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 47 46  1  0  0  0  0
 22 21  2  0  0  0  0
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 49  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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 21 26  1  0  0  0  0
 18 19  2  0  0  0  0
 17 18  1  0  0  0  0
  9  8  1  0  0  0  0
  7  8  1  0  0  0  0
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  3  2  1  1  0  0  0
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  2  1  1  0  0  0  0
  9 18  1  0  0  0  0
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M  END

     RDKit          3D

 93102  0  0  0  0  0  0  0  0999 V2000
   -0.4468   -3.7639   -1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -2.4880   -1.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -1.5007   -2.8493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7853   -2.2332   -4.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -1.7507   -4.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740   -0.4500   -4.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -0.0513   -3.0771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    1.4319   -2.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111    2.0134   -2.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    1.0864   -2.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340    1.2751   -2.5636 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579    2.5997   -2.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046    2.9352   -2.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458    4.2628   -2.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510    5.2907   -2.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054    4.9982   -2.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386    3.6714   -2.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965    3.3995   -3.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071    4.2780   -3.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2007    0.4672    2.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   -0.5459    2.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204    0.2963    2.7163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2537    1.7503    2.9422 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2449   -1.0867   -3.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710   -0.2356   -2.4737 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212102343D          

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 35 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043068

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C2=C(C([H])=C(C(OC([H])([H])[H])=C2[H])[C@]2([H])N3C4=C(C(=O)C5=C3C([H])=C([H])C([H])=C5[H])C([H])([H])N3C([H])([H])C([H])=C([H])[C@@](C([H])([H])C([H])([H])[H])(C2([H])[H])[C@@]43[H])[C@]23C1=C(C(=O)OC([H])([H])[H])C([H])([H])[C@@]1(C([H])=C([H])C([H])([H])N(C([H])([H])C2([H])[H])[C@]31[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H44N4O4/c1-5-39-13-9-17-44-23-27-33(36(39)44)45(30-12-8-7-11-24(30)34(27)46)31(22-39)25-19-28-29(20-32(25)48-3)42-35-26(37(47)49-4)21-40(6-2)14-10-16-43-18-15-41(28,35)38(40)43/h7-14,19-20,31,36,38,42H,5-6,15-18,21-23H2,1-4H3/t31-,36-,38+,39+,40+,41+/m1/s1

> <INCHI_KEY>
BCRQAUJZDLCSKQ-CENAIEAJSA-N

> <FORMULA>
C41H44N4O4

> <MOLECULAR_WEIGHT>
656.827

> <EXACT_MASS>
656.336255913

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
73.17856697319861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,12R,19S)-12-ethyl-4-[(10R,12R,17S)-12-ethyl-2-oxo-9,16-diazapentacyclo[14.2.1.0^{3,8}.0^{9,18}.0^{12,17}]nonadeca-1(18),3(8),4,6,13-pentaen-10-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
4.942397074333335

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.539084138897095

> <JCHEM_PKA_STRONGEST_BASIC>
8.836881629658594

> <JCHEM_POLAR_SURFACE_AREA>
74.35

> <JCHEM_REFRACTIVITY>
196.66329999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,12R,19S)-12-ethyl-4-[(10R,12R,17S)-12-ethyl-2-oxo-9,16-diazapentacyclo[14.2.1.0^{3,8}.0^{9,18}.0^{12,17}]nonadeca-1(18),3(8),4,6,13-pentaen-10-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93102  0  0  0  0  0  0  0  0999 V2000
   -0.4468   -3.7639   -1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -2.4880   -1.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -1.5007   -2.8493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7853   -2.2332   -4.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -1.7507   -4.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740   -0.4500   -4.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -0.0513   -3.0771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    1.4319   -2.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111    2.0134   -2.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    1.0864   -2.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340    1.2751   -2.5636 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579    2.5997   -2.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046    2.9352   -2.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458    4.2628   -2.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510    5.2907   -2.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054    4.9982   -2.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386    3.6714   -2.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965    3.3995   -3.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071    4.2780   -3.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    0.1026   -2.4349 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2405   -0.2255   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088    0.3036    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756   -0.0351    1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738   -0.8751    1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026   -1.4187    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457   -1.0870   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198   -1.5389   -1.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687   -2.4781   -1.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468   -1.0633    2.9998 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197   -0.1918    3.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    0.3739    4.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -0.1027    5.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841   -0.7705    5.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    0.2991    7.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585   -0.1277    7.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637    1.6213    5.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180    2.5524    4.0425 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8421    3.0873    3.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8282    3.7512    4.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395    3.7514    4.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334    3.8786    4.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873    2.8315    3.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6537    1.5791    3.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007    0.4672    2.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   -0.5459    2.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204    0.2963    2.7163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2537    1.7503    2.9422 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2449   -1.0867   -3.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710   -0.2356   -2.4737 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6240   -3.5507   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -4.3685   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -4.3804   -2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278   -2.7853   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860   -1.9701   -0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232   -3.1668   -4.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1423   -2.2953   -5.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5284   -0.5371   -4.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238    0.3012   -5.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218    1.6502   -2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2527    1.8122   -3.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464    2.1809   -2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    4.4912   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    6.3184   -2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984    5.8000   -3.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    0.3324   -2.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    0.9550   -0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345   -2.0697    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977   -3.3857   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4564   -2.7640   -2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926   -2.0301   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132   -1.3874    3.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033    0.2456    8.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023   -1.2206    7.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286    0.2895    7.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011    2.1916    6.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849    1.3215    5.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924    3.8148    2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    2.2793    2.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    4.1352    3.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    3.0411    5.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813    4.5951    4.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179    4.5242    5.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    4.7582    4.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    3.1839    2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699    2.6920    3.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430    0.1028    3.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473    0.7065    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611   -0.9948    3.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575   -1.3596    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410    2.3041    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109   -1.9548   -3.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446   -0.7727   -4.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596   -0.2878   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 20  1  0
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 34 35  1  0
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 22 66  1  0
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 48 92  1  0
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  6 57  1  0
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  2 53  1  0
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  1 50  1  0
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 45 88  1  0
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 44 86  1  0
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 39 80  1  0
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 35 72  1  0
 35 73  1  0
 35 74  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.447  -3.764  -1.716  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.281  -2.488  -1.636  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.213  -1.501  -2.849  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.785  -2.233  -4.058  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.802  -1.751  -4.782  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.474  -0.450  -4.491  0.00  0.00           C+0
HETATM    7  N   UNK     0      -3.432  -0.051  -3.077  0.00  0.00           N+0
HETATM    8  C   UNK     0      -3.668   1.432  -2.993  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.311   2.013  -2.918  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.392   1.086  -2.672  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.034   1.275  -2.564  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.458   2.600  -2.634  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.805   2.935  -2.427  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.246   4.263  -2.508  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.351   5.291  -2.793  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.005   4.998  -2.989  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.439   3.671  -2.905  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.897   3.400  -3.093  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.707   4.278  -3.359  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.867   0.103  -2.435  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.240  -0.226  -0.988  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.509   0.304   0.094  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.876  -0.035   1.383  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.974  -0.875   1.629  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.703  -1.419   0.594  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.346  -1.087  -0.722  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.020  -1.539  -1.832  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.069  -2.478  -1.626  0.00  0.00           C+0
HETATM   29  N   UNK     0       2.147  -1.063   3.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       1.320  -0.192   3.688  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.524   0.374   4.892  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.639  -0.103   5.747  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.584  -0.771   5.349  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.442   0.299   7.028  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.458  -0.128   7.934  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.764   1.621   5.274  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.518   2.552   4.043  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.842   3.087   3.408  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.828   3.751   4.364  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.340   3.751   4.480  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.633   3.879   4.127  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.387   2.832   3.347  0.00  0.00           C+0
HETATM   43  N   UNK     0      -1.654   1.579   3.390  0.00  0.00           N+0
HETATM   44  C   UNK     0      -2.201   0.467   2.644  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.079  -0.546   2.835  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.220   0.296   2.716  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.254   1.750   2.942  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.245  -1.087  -3.222  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.071  -0.236  -2.474  0.00  0.00           C+0
HETATM   50  H   UNK     0       0.624  -3.551  -1.757  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.619  -4.369  -0.819  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.715  -4.380  -2.578  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.328  -2.785  -1.481  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.986  -1.970  -0.718  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.323  -3.167  -4.368  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.142  -2.295  -5.658  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.528  -0.537  -4.779  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.024   0.301  -5.154  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.222   1.650  -2.072  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.253   1.812  -3.837  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.546   2.181  -2.182  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.297   4.491  -2.342  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.700   6.318  -2.854  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.698   5.800  -3.202  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.798   0.332  -2.969  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.344   0.955  -0.064  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.535  -2.070   0.829  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.698  -3.386  -1.139  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.456  -2.764  -2.609  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.893  -2.030  -1.062  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.013  -1.387   3.419  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.203   0.246   8.930  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.502  -1.221   7.975  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.429   0.290   7.647  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.301   2.192   6.041  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.185   1.321   5.739  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.592   3.815   2.623  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.376   2.279   2.894  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.685   4.135   3.800  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.217   3.041   5.099  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.381   4.595   4.896  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.118   4.524   5.091  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.192   4.758   4.433  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.546   3.184   2.321  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.370   2.692   3.811  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.143   0.103   3.063  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.347   0.707   1.584  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.161  -0.995   3.834  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.157  -1.360   2.104  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.241   2.304   1.992  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.911  -1.955  -3.199  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.245  -0.773  -4.279  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.260  -0.288  -1.390  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    3    1   53   54                                             
CONECT    3   48   49    4    2                                             
CONECT    4    3    5   55                                                  
CONECT    5    4    6   56                                                  
CONECT    6    5    7   57   58                                             
CONECT    7   49    6    8                                                  
CONECT    8    9    7   59   60                                             
CONECT    9    8   10   18                                                  
CONECT   10    9   11   49                                                  
CONECT   11   20   12   10                                                  
CONECT   12   11   17   13                                                  
CONECT   13   14   12   61                                                  
CONECT   14   15   13   62                                                  
CONECT   15   16   14   63                                                  
CONECT   16   17   15   64                                                  
CONECT   17   18   12   16                                                  
CONECT   18   19   17    9                                                  
CONECT   19   18                                                            
CONECT   20   11   48   21   65                                             
CONECT   21   22   20   26                                                  
CONECT   22   21   23   66                                                  
CONECT   23   24   22   46                                                  
CONECT   24   29   25   23                                                  
CONECT   25   26   24   67                                                  
CONECT   26   21   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   68   69   70                                             
CONECT   29   24   30   71                                                  
CONECT   30   29   46   31                                                  
CONECT   31   36   32   30                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   72   73   74                                             
CONECT   36   31   37   75   76                                             
CONECT   37   36   47   40   38                                             
CONECT   38   37   39   77   78                                             
CONECT   39   38   79   80   81                                             
CONECT   40   37   41   82                                                  
CONECT   41   40   42   83                                                  
CONECT   42   41   43   84   85                                             
CONECT   43   47   42   44                                                  
CONECT   44   45   43   86   87                                             
CONECT   45   46   44   88   89                                             
CONECT   46   47   45   30   23                                             
CONECT   47   46   37   43   90                                             
CONECT   48   20    3   91   92                                             
CONECT   49    3    7   93   10                                             
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    2                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   20                                                            
CONECT   66   22                                                            
CONECT   67   25                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   36                                                            
CONECT   77   38                                                            
CONECT   78   38                                                            
CONECT   79   39                                                            
CONECT   80   39                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
CONECT   85   42                                                            
CONECT   86   44                                                            
CONECT   87   44                                                            
CONECT   88   45                                                            
CONECT   89   45                                                            
CONECT   90   47                                                            
CONECT   91   48                                                            
CONECT   92   48                                                            
CONECT   93   49                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  204    0
END

RDKit          3D

93102  0  0  0  0  0  0  0  0999 V2000
   -0.4468   -3.7639   -1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -2.4880   -1.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -1.5007   -2.8493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7853   -2.2332   -4.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -1.7507   -4.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740   -0.4500   -4.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -0.0513   -3.0771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    1.4319   -2.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111    2.0134   -2.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2458    4.2628   -2.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510    5.2907   -2.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45 89  1  0
 44 86  1  0
 44 87  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 38 77  1  0
 38 78  1  0
 39 79  1  0
 39 80  1  0
 39 81  1  0
 35 72  1  0
 35 73  1  0
 35 74  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₄N₄O₄

Average Mass

656.8270 Da

Monoisotopic Mass

656.33626 Da

IUPAC Name

methyl (1R,12R,19S)-12-ethyl-4-[(10R,12R,17S)-12-ethyl-2-oxo-9,16-diazapentacyclo[14.2.1.0^{3,8}.0^{9,18}.0^{12,17}]nonadeca-1(18),3(8),4,6,13-pentaen-10-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]N1C2=C(C([H])=C(C(OC([H])([H])[H])=C2[H])[C@]2([H])N3C4=C(C(=O)C5=C3C([H])=C([H])C([H])=C5[H])C([H])([H])N3C([H])([H])C([H])=C([H])[C@@](C([H])([H])C([H])([H])[H])(C2([H])[H])[C@@]43[H])[C@]23C1=C(C(=O)OC([H])([H])[H])C([H])([H])[C@@]1(C([H])=C([H])C([H])([H])N(C([H])([H])C2([H])[H])[C@]31[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C41H44N4O4/c1-5-39-13-9-17-44-23-27-33(36(39)44)45(30-12-8-7-11-24(30)34(27)46)31(22-39)25-19-28-29(20-32(25)48-3)42-35-26(37(47)49-4)21-40(6-2)14-10-16-43-18-15-41(28,35)38(40)43/h7-14,19-20,31,36,38,42H,5-6,15-18,21-23H2,1-4H3/t31-,36-,38+,39+,40+,41+/m1/s1

InChI Key

BCRQAUJZDLCSKQ-CENAIEAJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Bousigonia angustifolia	JEOL database	Fu,, Y.-h., et al, J. Nat. Prod. 77, 57 (2014)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as plumeran-type alkaloids. These are alkaloids with a structure based on the plumeran skeleton. Plumeran is a pentacyclic compound that consists of a pyrrolidine ring shed to the quinoline moiety of pyrido[3,2-c]carbazole ring system.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Plumeran-type alkaloids

Sub Class

Not Available

Direct Parent

Plumeran-type alkaloids

Alternative Parents

Substituents

Plumeran-type alkaloid
Carbazole
Dihydroquinolone
Dihydroquinoline
Naphthyridine
Quinoline
Indole or derivatives
Dihydroindole
Anisole
Phenol ether
Alkyl aryl ether
Aralkylamine
Secondary aliphatic/aromatic amine
Benzenoid
N-alkylpyrrolidine
Pyridine
Heteroaromatic compound
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Pyrrolidine
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid ester
Secondary amine
Carboxylic acid derivative
Enamine
Ether
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Amine
Organooxygen compound
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
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	5.36	ALOGPS
logP	4.94	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.54	ChemAxon
pKa (Strongest Basic)	8.84	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.35 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	196.66 m³·mol⁻¹	ChemAxon
Polarizability	73.18 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

31127160

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73891100

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fu,, Y.-h., et al. (2014). Fu,, Y.-h., et al, J. Nat. Prod. 77, 57 (2014). J. Nat. Prod..

Showing NP-Card for angustifonine A (NP0043068)

MOL for NP0043068 (angustifonine A)

3D MOL for NP0043068 (angustifonine A)

3D SDF for NP0043068 (angustifonine A)

3D-SDF for NP0043068 (angustifonine A)

PDB for NP0043068 (angustifonine A)

3D PDB for NP0043068 (angustifonine A)

SMILES for NP0043068 (angustifonine A)

INCHI for NP0043068 (angustifonine A)

Structure for NP0043068 (angustifonine A)

3D Structure for NP0043068 (angustifonine A)