NP-MRD: Showing NP-Card for bisleucocurine A (NP0039772)

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Record Information

Version

2.0

Created at

2021-06-20 22:06:27 UTC

Updated at

2021-06-30 00:13:17 UTC

NP-MRD ID

NP0039772

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bisleucocurine A

Provided By

JEOL Database JEOL Logo

Description

Bisleucocurine A belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton. bisleucocurine A is found in Leuconotis griffithii. bisleucocurine A was first documented in 2010 (Nugroho, A. E., et al.). Based on a literature review very few articles have been published on bisleucocurine A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100063D          

 88 98  0  0  0  0            999 V2000
    5.7057    0.4261   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880    0.8609    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832    2.3043    0.1728 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9831    2.4348    0.9627 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2513    2.0440    2.4115 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3329    2.8235    3.0670 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.6623    2.0034    4.2466 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6588    0.5620    3.7411 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6499    0.5649    2.5809 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4349   -0.3003    2.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -0.3882    3.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547   -1.2835    3.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   -2.0724    2.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064   -1.9670    1.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712   -1.0689    1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744   -0.8213    0.6783 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957   -1.7079   -0.4640 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6415   -2.0808   -0.8065 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5096   -2.7077   -2.2261 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7360   -4.0172   -2.1977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6000   -3.7713   -1.5153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4306   -2.7356   -2.1729 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4158   -2.3965   -1.1330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6257   -2.3570    0.1754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4803   -3.3621   -0.0167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5521   -4.6383    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -5.4246    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164   -6.6124    1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106   -7.0021    2.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827   -6.2026    1.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458   -5.0110    1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   -4.0988    0.7222 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.9747   -2.8488    0.3837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7173   -1.5345   -2.6415 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7050   -1.7927   -3.1998 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3964   -0.4556   -3.5375 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6978   -0.6270   -4.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103   -0.0899    1.2565 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5419    3.0333    2.2463 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520    3.3641    0.7731 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5480    3.5333   -0.0452 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3394    4.7792    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    1.0717   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635   -0.5992   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693    2.5728   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924    1.8124    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    3.4668    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329    2.2566    2.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6127    2.2819    4.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802    2.1370    5.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    0.2925    3.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057   -0.1328    4.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102    0.2163    4.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873   -1.3853    4.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -2.7844    2.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -2.5950   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465   -1.1950   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206   -1.1149   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -2.9091   -2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725   -4.3906   -3.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089   -4.8033   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -4.7058   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727   -3.1897   -1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484   -1.4596   -1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731   -2.5849    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382   -1.3418    0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527   -5.1449    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538   -7.2521    2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524   -7.9389    2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -6.5098    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887   -4.0390    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248   -1.0830   -3.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -0.7691   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -2.3323   -4.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176    0.1469   -4.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891    0.1300   -2.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617   -1.1314   -3.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378   -1.2051   -5.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952    0.3526   -4.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726   -0.8350    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0977    3.8600    2.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150    2.1676    2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341    4.3344    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2955    3.6053   -1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2016    2.6630    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1978    4.8951   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7242    4.7164    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7219    5.6789    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
 15 10  2  0  0  0  0
 31 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 21  1  0  0  0  0
 31 30  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 15 14  1  0  0  0  0
 10 11  1  0  0  0  0
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 16 17  1  0  0  0  0
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 33 18  1  0  0  0  0
  9  8  1  1  0  0  0
 18 17  1  0  0  0  0
 38 80  1  1  0  0  0
 16 38  1  0  0  0  0
  8  7  1  0  0  0  0
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 18 19  1  0  0  0  0
  6 39  1  0  0  0  0
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M  END

     RDKit          3D

 88 98  0  0  0  0  0  0  0  0999 V2000
    5.7057    0.4261   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880    0.8609    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832    2.3043    0.1728 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9831    2.4348    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513    2.0440    2.4115 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3329    2.8235    3.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    2.0034    4.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588    0.5620    3.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    0.5649    2.5809 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4349   -0.3003    2.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -0.3882    3.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1064   -1.9670    1.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6415   -2.0808   -0.8065 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.6000   -3.7713   -1.5153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4306   -2.7356   -2.1729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -2.3965   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -2.3570    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803   -3.3621   -0.0167 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.4164   -6.6124    1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6619    0.2925    3.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5147   -2.7844    2.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -2.5950   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465   -1.1950   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206   -1.1149   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5725   -4.3906   -3.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
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 37 79  1  0
M  END


  Mrv1652306212100063D          

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 38  2  1  0  0  0  0
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 37 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039772

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C1[C@]2([H])N3C4=C(C([H])=C([H])C([H])=C4[C@@]45N([H])C6=C([H])C([H])=C([H])C([H])=C6[C@@]44C([H])([H])C([H])([H])N6C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[C@@]46[H])[C@]5([H])C3([H])[H])[C@@]22C([H])([H])C([H])([H])N3C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]23[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H46N4/c1-4-23-19-40-15-13-36-28-10-8-11-29-34(28)42(35(36)22(3)25(23)17-32(36)40)21-30-26-18-33-37(14-16-41(33)20-24(26)5-2)27-9-6-7-12-31(27)39-38(29,30)37/h6-12,23-26,30,32-33,35,39H,3-5,13-21H2,1-2H3/t23-,24-,25-,26+,30+,32+,33+,35+,36-,37-,38+/m1/s1

> <INCHI_KEY>
YPLCRWUNFYEGFM-CYDVVPTQSA-N

> <FORMULA>
C38H46N4

> <MOLECULAR_WEIGHT>
558.814

> <EXACT_MASS>
558.372247497

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
65.81320599327537

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,7S,15R,19S,21S,22R,25S,27S,28S,33S,35S)-28,35-diethyl-26-methylidene-8,18,24,30-tetraazaundecacyclo[25.5.2.2^{18,21}.1^{2,6}.0^{1,25}.0^{7,15}.0^{7,22}.0^{9,14}.0^{15,19}.0^{30,33}.0^{24,37}]heptatriaconta-2(37),3,5,9,11,13-hexaene

> <ALOGPS_LOGP>
6.24

> <JCHEM_LOGP>
5.446483691000001

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.361046620129965

> <JCHEM_PKA_STRONGEST_BASIC>
11.165298837491944

> <JCHEM_POLAR_SURFACE_AREA>
21.75

> <JCHEM_REFRACTIVITY>
172.0373

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,7S,15R,19S,21S,22R,25S,27S,28S,33S,35S)-28,35-diethyl-26-methylidene-8,18,24,30-tetraazaundecacyclo[25.5.2.2^{18,21}.1^{2,6}.0^{1,25}.0^{7,15}.0^{7,22}.0^{9,14}.0^{15,19}.0^{30,33}.0^{24,37}]heptatriaconta-2(37),3,5,9,11,13-hexaene

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 88 98  0  0  0  0  0  0  0  0999 V2000
    5.7057    0.4261   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880    0.8609    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832    2.3043    0.1728 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9831    2.4348    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513    2.0440    2.4115 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3329    2.8235    3.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    2.0034    4.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588    0.5620    3.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    0.5649    2.5809 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4349   -0.3003    2.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -0.3882    3.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547   -1.2835    3.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   -2.0724    2.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064   -1.9670    1.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712   -1.0689    1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744   -0.8213    0.6783 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957   -1.7079   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6415   -2.0808   -0.8065 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5096   -2.7077   -2.2261 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7360   -4.0172   -2.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -3.7713   -1.5153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4306   -2.7356   -2.1729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -2.3965   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -2.3570    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803   -3.3621   -0.0167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5521   -4.6383    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -5.4246    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164   -6.6124    1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106   -7.0021    2.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827   -6.2026    1.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458   -5.0110    1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   -4.0988    0.7222 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -2.8488    0.3837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7173   -1.5345   -2.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -1.7927   -3.1998 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3964   -0.4556   -3.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -0.6270   -4.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103   -0.0899    1.2565 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5419    3.0333    2.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.3641    0.7731 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5480    3.5333   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3394    4.7792    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    1.0717   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635   -0.5992   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693    2.5728   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924    1.8124    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    3.4668    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329    2.2566    2.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6127    2.2819    4.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802    2.1370    5.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    0.2925    3.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057   -0.1328    4.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102    0.2163    4.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873   -1.3853    4.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -2.7844    2.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -2.5950   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465   -1.1950   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206   -1.1149   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -2.9091   -2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725   -4.3906   -3.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089   -4.8033   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -4.7058   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727   -3.1897   -1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484   -1.4596   -1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731   -2.5849    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382   -1.3418    0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527   -5.1449    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538   -7.2521    2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524   -7.9389    2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -6.5098    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887   -4.0390    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248   -1.0830   -3.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -0.7691   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -2.3323   -4.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176    0.1469   -4.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891    0.1300   -2.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617   -1.1314   -3.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378   -1.2051   -5.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952    0.3526   -4.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726   -0.8350    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0977    3.8600    2.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150    2.1676    2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341    4.3344    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2955    3.6053   -1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2016    2.6630    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1978    4.8951   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7242    4.7164    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7219    5.6789    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
 15 10  2  0
 31 32  1  0
 25 33  1  0
 25 21  1  0
 31 30  2  0
 26 27  2  0
 27 28  1  0
 15 14  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 16 17  1  0
 28 29  2  0
 33 14  1  0
 29 30  1  0
  5  6  1  0
 33 18  1  0
  9  8  1  1
 18 17  1  0
 38 80  1  1
 16 38  1  0
  8  7  1  0
  6  7  1  0
 18 19  1  0
  6 39  1  0
  9 10  1  0
  3 40  1  0
 39 40  1  0
 15 16  1  0
 40 41  1  0
  9 38  1  0
 41 42  1  0
 19 20  1  0
  2  1  2  3
 20 21  1  0
 21 22  1  0
 31 26  1  0
 25 24  1  1
 33 32  1  1
 24 23  1  0
 22 23  1  0
 22 34  1  0
 25 26  1  0
 35 34  1  0
  9  5  1  0
 35 36  1  0
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 36 37  1  0
  2  3  1  0
  3 45  1  6
  3  4  1  0
 19 59  1  6
 19 35  1  0
 32 71  1  0
 18 58  1  6
 20 60  1  0
 20 61  1  0
 21 62  1  1
 27 67  1  0
 28 68  1  0
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 17 56  1  0
 17 57  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  1
 11 53  1  0
 12 54  1  0
 13 55  1  0
  8 51  1  0
  8 52  1  0
  7 49  1  0
  7 50  1  0
 39 81  1  0
 39 82  1  0
 40 83  1  1
 41 84  1  0
 41 85  1  0
 42 86  1  0
 42 87  1  0
 42 88  1  0
  1 43  1  0
  1 44  1  0
 24 65  1  0
 24 66  1  0
 23 63  1  0
 23 64  1  0
 34 72  1  0
 34 73  1  0
 35 74  1  6
 36 75  1  0
 36 76  1  0
 37 77  1  0
 37 78  1  0
 37 79  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       5.706   0.426  -0.675  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.788   0.861   0.211  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.283   2.304   0.173  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.983   2.435   0.963  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.251   2.044   2.412  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.333   2.824   3.067  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.662   2.003   4.247  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.659   0.562   3.741  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.650   0.565   2.581  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.435  -0.300   2.839  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.624  -0.388   3.959  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.555  -1.284   3.930  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.305  -2.072   2.793  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.106  -1.967   1.645  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.171  -1.069   1.706  0.00  0.00           C+0
HETATM   16  N   UNK     0       3.074  -0.821   0.678  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.096  -1.708  -0.464  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.642  -2.081  -0.807  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.510  -2.708  -2.226  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.736  -4.017  -2.198  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.600  -3.771  -1.515  0.00  0.00           C+0
HETATM   22  N   UNK     0      -1.431  -2.736  -2.173  0.00  0.00           N+0
HETATM   23  C   UNK     0      -2.416  -2.397  -1.133  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.626  -2.357   0.175  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.480  -3.362  -0.017  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.552  -4.638   0.799  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.646  -5.425   1.131  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.416  -6.612   1.827  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.111  -7.002   2.164  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.983  -6.203   1.820  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.746  -5.011   1.164  0.00  0.00           C+0
HETATM   32  N   UNK     0       1.712  -4.099   0.722  0.00  0.00           N+0
HETATM   33  C   UNK     0       0.975  -2.849   0.384  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.717  -1.535  -2.642  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.705  -1.793  -3.200  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.396  -0.456  -3.538  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.698  -0.627  -4.309  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.210  -0.090   1.256  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.542   3.033   2.246  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.252   3.364   0.773  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.548   3.533  -0.045  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.339   4.779   0.334  0.00  0.00           C+0
HETATM   43  H   UNK     0       6.104   1.072  -1.451  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.064  -0.599  -0.662  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.069   2.573  -0.871  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.192   1.812   0.527  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.611   3.467   0.917  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.333   2.257   2.977  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.613   2.282   4.715  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.880   2.137   5.005  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.662   0.293   3.390  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.406  -0.133   4.549  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.810   0.216   4.840  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.087  -1.385   4.802  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.515  -2.784   2.838  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.705  -2.595  -0.259  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.547  -1.195  -1.318  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.121  -1.115  -0.842  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.500  -2.909  -2.650  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.573  -4.391  -3.217  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.309  -4.803  -1.696  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.173  -4.706  -1.606  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.173  -3.190  -1.087  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.948  -1.460  -1.330  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.273  -2.585   1.028  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.238  -1.342   0.317  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.653  -5.145   0.840  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.254  -7.252   2.095  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.052  -7.939   2.691  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.991  -6.510   2.071  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.589  -4.039   1.224  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.325  -1.083  -3.437  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.664  -0.769  -1.858  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.586  -2.332  -4.151  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.718   0.147  -4.154  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.589   0.130  -2.632  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.462  -1.131  -3.712  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.538  -1.205  -5.224  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.095   0.353  -4.593  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.973  -0.835   1.529  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.098   3.860   2.704  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.215   2.168   2.279  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.734   4.334   0.743  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.295   3.605  -1.110  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.202   2.663   0.077  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.198   4.895  -0.336  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.724   4.716   1.356  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.722   5.679   0.250  0.00  0.00           H+0
CONECT    1    2   43   44                                                  
CONECT    2    1   38    3                                                  
CONECT    3   40    2   45    4                                             
CONECT    4    5    3   46   47                                             
CONECT    5    4    6    9   48                                             
CONECT    6    5    7   39                                                  
CONECT    7    8    6   49   50                                             
CONECT    8    9    7   51   52                                             
CONECT    9    8   10   38    5                                             
CONECT   10   15   11    9                                                  
CONECT   11   10   12   53                                                  
CONECT   12   11   13   54                                                  
CONECT   13   12   14   55                                                  
CONECT   14   15   13   33                                                  
CONECT   15   10   14   16                                                  
CONECT   16   17   38   15                                                  
CONECT   17   16   18   56   57                                             
CONECT   18   33   17   19   58                                             
CONECT   19   18   20   59   35                                             
CONECT   20   19   21   60   61                                             
CONECT   21   25   20   22   62                                             
CONECT   22   21   23   34                                                  
CONECT   23   24   22   63   64                                             
CONECT   24   25   23   65   66                                             
CONECT   25   33   21   24   26                                             
CONECT   26   27   31   25                                                  
CONECT   27   26   28   67                                                  
CONECT   28   27   29   68                                                  
CONECT   29   28   30   69                                                  
CONECT   30   31   29   70                                                  
CONECT   31   32   30   26                                                  
CONECT   32   31   33   71                                                  
CONECT   33   25   14   18   32                                             
CONECT   34   22   35   72   73                                             
CONECT   35   34   36   19   74                                             
CONECT   36   35   37   75   76                                             
CONECT   37   36   77   78   79                                             
CONECT   38   80   16    9    2                                             
CONECT   39    6   40   81   82                                             
CONECT   40    3   39   41   83                                             
CONECT   41   40   42   84   85                                             
CONECT   42   41   86   87   88                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   32                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   36                                                            
CONECT   77   37                                                            
CONECT   78   37                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   39                                                            
CONECT   83   40                                                            
CONECT   84   41                                                            
CONECT   85   41                                                            
CONECT   86   42                                                            
CONECT   87   42                                                            
CONECT   88   42                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  196    0
END

RDKit          3D

88 98  0  0  0  0  0  0  0  0999 V2000
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 36 76  1  0
 37 77  1  0
 37 78  1  0
 37 79  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₆N₄

Average Mass

558.8140 Da

Monoisotopic Mass

558.37225 Da

IUPAC Name

(1R,7S,15R,19S,21S,22R,25S,27S,28S,33S,35S)-28,35-diethyl-26-methylidene-8,18,24,30-tetraazaundecacyclo[25.5.2.2^{18,21}.1^{2,6}.0^{1,25}.0^{7,15}.0^{7,22}.0^{9,14}.0^{15,19}.0^{30,33}.0^{24,37}]heptatriaconta-2(37),3,5,9,11,13-hexaene

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C([H])=C1[C@]2([H])N3C4=C(C([H])=C([H])C([H])=C4[C@@]45N([H])C6=C([H])C([H])=C([H])C([H])=C6[C@@]44C([H])([H])C([H])([H])N6C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[C@@]46[H])[C@]5([H])C3([H])[H])[C@@]22C([H])([H])C([H])([H])N3C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]23[H]

InChI Identifier

InChI=1S/C38H46N4/c1-4-23-19-40-15-13-36-28-10-8-11-29-34(28)42(35(36)22(3)25(23)17-32(36)40)21-30-26-18-33-37(14-16-41(33)20-24(26)5-2)27-9-6-7-12-31(27)39-38(29,30)37/h6-12,23-26,30,32-33,35,39H,3-5,13-21H2,1-2H3/t23-,24-,25-,26+,30+,32+,33+,35+,36-,37-,38+/m1/s1

InChI Key

YPLCRWUNFYEGFM-CYDVVPTQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Leuconotis griffithii	JEOL database	Nugroho, A. E., et al, Tetrahedron Lett. 51, 2589 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Strychnos alkaloids

Sub Class

Not Available

Direct Parent

Strychnos alkaloids

Alternative Parents

Substituents

Strychnan skeleton
Akuammicine-skeleton
Stemmadenine-skeleton
Benzoquinoline
Phenanthridine
Carbazole
Aminoquinoline
4-aminoquinoline
Tetrahydroquinoline
Quinoline
Indole or derivatives
Dihydroindole
Indolizidine
Dialkylarylamine
Aralkylamine
Secondary aliphatic/aromatic amine
Benzenoid
N-alkylpyrrolidine
Piperidine
Pyrrolidine
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Azacycle
Secondary amine
Organonitrogen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
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	6.24	ALOGPS
logP	5.45	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	16.36	ChemAxon
pKa (Strongest Basic)	11.17	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	21.75 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	172.04 m³·mol⁻¹	ChemAxon
Polarizability	65.81 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34532703

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46236575

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nugroho, A. E., et al. (2010). Nugroho, A. E., et al, Tetrahedron Lett. 51, 2589 (2010). Tetrahedron Lett.

Showing NP-Card for bisleucocurine A (NP0039772)

MOL for NP0039772 (bisleucocurine A)

3D MOL for NP0039772 (bisleucocurine A)

3D SDF for NP0039772 (bisleucocurine A)

3D-SDF for NP0039772 (bisleucocurine A)

PDB for NP0039772 (bisleucocurine A)

3D PDB for NP0039772 (bisleucocurine A)

SMILES for NP0039772 (bisleucocurine A)

INCHI for NP0039772 (bisleucocurine A)

Structure for NP0039772 (bisleucocurine A)

3D Structure for NP0039772 (bisleucocurine A)