NP-MRD: Showing NP-Card for cristanine B (NP0039538)

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Record Information

Version

2.0

Created at

2021-06-20 21:56:29 UTC

Updated at

2021-06-30 00:12:56 UTC

NP-MRD ID

NP0039538

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cristanine B

Provided By

JEOL Database JEOL Logo

Description

(1R,15R,18R,19R)-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0¹,¹⁶.0²,¹⁰.0⁴,⁸]Icosa-2,4(8),9,16-tetraene-15,18-diol belongs to the class of organic compounds known as erythrinanes. These are erythrina alkaloids possessing either a 6-5-6-6-membered indoloisoquinoline core or a derivative thereof. cristanine B is found in Erythrina crista-galli. cristanine B was first documented in 2010 (Ozawa, M., et al.). Based on a literature review very few articles have been published on (1R,15R,18R,19R)-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0¹,¹⁶.0²,¹⁰.0⁴,⁸]Icosa-2,4(8),9,16-tetraene-15,18-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123563D          

 45 49  0  0  0  0            999 V2000
   -1.3541    2.6982    2.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441    1.4513    2.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    0.3440    1.6824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0524    0.3446    0.2687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6238   -0.9007   -0.5510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8067   -2.1631    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -2.1883    1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   -0.9522    2.4460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8757   -1.1822    3.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374   -3.2961   -0.6672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2935   -3.9825   -0.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -2.5821   -2.0023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6043   -1.1610   -1.6374 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4893   -0.2262   -2.7518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1044   -0.1433   -3.3961 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0395   -0.2958   -2.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3471   -0.0895   -2.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995   -0.3295   -2.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980   -0.7717   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332   -0.9875   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   -0.7339   -1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -0.9614   -0.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -0.5954   -1.1067 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7172   -0.1867   -2.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6467    3.0045    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175    3.4523    2.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    2.6475    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.4360    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785    1.2656   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    0.3843    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142   -3.1221    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007   -0.8225    2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -0.3780    4.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068   -4.0016   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -3.2986   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240   -2.9687   -2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734   -2.7322   -2.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348   -0.4668   -3.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689    0.7732   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121   -0.9388   -4.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141    0.8155   -3.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331    0.2316   -3.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -1.3518    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9755   -1.4556   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    0.2309   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 18 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  1  0  0  0  0
 22 19  1  0  0  0  0
 16 21  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  5  4  1  1  0  0  0
 16 17  1  0  0  0  0
 16 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
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  6 10  1  0  0  0  0
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  5  6  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
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 10 11  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  3 28  1  6  0  0  0
  8 32  1  1  0  0  0
  7 31  1  0  0  0  0
 20 43  1  0  0  0  0
 17 42  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 10 34  1  6  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 11 35  1  0  0  0  0
  9 33  1  0  0  0  0
M  END

     RDKit          3D

 45 49  0  0  0  0  0  0  0  0999 V2000
   -1.3541    2.6982    2.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441    1.4513    2.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    0.3440    1.6824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0524    0.3446    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238   -0.9007   -0.5510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8067   -2.1631    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -2.1883    1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   -0.9522    2.4460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8757   -1.1822    3.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374   -3.2961   -0.6672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2935   -3.9825   -0.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -2.5821   -2.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -1.1610   -1.6374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893   -0.2262   -2.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044   -0.1433   -3.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0395   -0.2958   -2.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3471   -0.0895   -2.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995   -0.3295   -2.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980   -0.7717   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332   -0.9875   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   -0.7339   -1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -0.9614   -0.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -0.5954   -1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172   -0.1867   -2.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6467    3.0045    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175    3.4523    2.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    2.6475    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.4360    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785    1.2656   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    0.3843    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142   -3.1221    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007   -0.8225    2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -0.3780    4.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068   -4.0016   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -3.2986   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240   -2.9687   -2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734   -2.7322   -2.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348   -0.4668   -3.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689    0.7732   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121   -0.9388   -4.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141    0.8155   -3.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331    0.2316   -3.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -1.3518    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9755   -1.4556   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    0.2309   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0
 18 24  1  0
 24 23  1  0
 23 22  1  0
 22 19  1  0
 16 21  2  0
 19 20  2  0
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  5  4  1  1
 16 17  1  0
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 17 18  2  0
 13 12  1  0
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  4 29  1  0
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 20 43  1  0
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 14 38  1  0
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 12 36  1  0
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 10 34  1  6
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 11 35  1  0
  9 33  1  0
M  END


  Mrv1652306202123563D          

 45 49  0  0  0  0            999 V2000
   -1.3541    2.6982    2.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441    1.4513    2.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    0.3440    1.6824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0524    0.3446    0.2687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6238   -0.9007   -0.5510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8067   -2.1631    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -2.1883    1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   -0.9522    2.4460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8757   -1.1822    3.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374   -3.2961   -0.6672 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.4238   -2.5821   -2.0023 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.1044   -0.1433   -3.3961 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1848   -0.7339   -1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3241   -0.5954   -1.1067 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7172   -0.1867   -2.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2642    2.6475    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9755   -1.4556   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    0.2309   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
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 24 23  1  0  0  0  0
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 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 10 34  1  6  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 11 35  1  0  0  0  0
  9 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039538

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C2=C([H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@]22N(C1([H])[H])C([H])([H])C([H])([H])C1=C2C([H])=C2OC([H])([H])OC2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO5/c1-22-17-7-18-11-6-16-15(23-9-24-16)4-10(11)2-3-19(18)8-14(21)12(18)5-13(17)20/h4-6,13-14,17,20-21H,2-3,7-9H2,1H3/t13-,14+,17-,18-/m1/s1

> <INCHI_KEY>
BKGMQYBWYBLLRH-LTCOOKNTSA-N

> <FORMULA>
C18H21NO5

> <MOLECULAR_WEIGHT>
331.368

> <EXACT_MASS>
331.14197278

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.37607442600626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,15R,18R,19R)-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0^{1,16}.0^{2,10}.0^{4,8}]icosa-2(10),3,8,16-tetraene-15,18-diol

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.21023967099999927

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.337139947449543

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.639623811582268

> <JCHEM_PKA_STRONGEST_BASIC>
7.968437987174651

> <JCHEM_POLAR_SURFACE_AREA>
71.39

> <JCHEM_REFRACTIVITY>
86.88610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,15R,18R,19R)-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0^{1,16}.0^{2,10}.0^{4,8}]icosa-2(10),3,8,16-tetraene-15,18-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 49  0  0  0  0  0  0  0  0999 V2000
   -1.3541    2.6982    2.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441    1.4513    2.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    0.3440    1.6824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0524    0.3446    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238   -0.9007   -0.5510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8067   -2.1631    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -2.1883    1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   -0.9522    2.4460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8757   -1.1822    3.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374   -3.2961   -0.6672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2935   -3.9825   -0.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -2.5821   -2.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -1.1610   -1.6374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893   -0.2262   -2.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044   -0.1433   -3.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0395   -0.2958   -2.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3471   -0.0895   -2.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995   -0.3295   -2.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980   -0.7717   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332   -0.9875   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   -0.7339   -1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -0.9614   -0.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -0.5954   -1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172   -0.1867   -2.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6467    3.0045    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3590    0.4360    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1142   -3.1221    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007   -0.8225    2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -0.3780    4.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068   -4.0016   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -3.2986   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240   -2.9687   -2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734   -2.7322   -2.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348   -0.4668   -3.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689    0.7732   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121   -0.9388   -4.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141    0.8155   -3.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331    0.2316   -3.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -1.3518    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9755   -1.4556   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    0.2309   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0
 18 24  1  0
 24 23  1  0
 23 22  1  0
 22 19  1  0
 16 21  2  0
 19 20  2  0
 20 21  1  0
  5  4  1  1
 16 17  1  0
 16 15  1  0
  5 21  1  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 17 18  2  0
 13 12  1  0
 19 18  1  0
  6 10  1  0
 12 10  1  0
  5  6  1  0
  3  2  1  0
  4  3  1  0
  2  1  1  0
  3  8  1  0
 10 11  1  0
  8  7  1  0
  8  9  1  0
  4 29  1  0
  4 30  1  0
  3 28  1  6
  8 32  1  1
  7 31  1  0
 20 43  1  0
 17 42  1  0
 23 44  1  0
 23 45  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 12 36  1  0
 12 37  1  0
 10 34  1  6
  1 25  1  0
  1 26  1  0
  1 27  1  0
 11 35  1  0
  9 33  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.354   2.698   2.119  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.944   1.451   2.465  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.450   0.344   1.682  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.052   0.345   0.269  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.624  -0.901  -0.551  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.807  -2.163   0.263  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.897  -2.188   1.605  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.827  -0.952   2.446  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.876  -1.182   3.483  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.137  -3.296  -0.667  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.293  -3.982  -0.203  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.424  -2.582  -2.002  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.604  -1.161  -1.637  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.489  -0.226  -2.752  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.104  -0.143  -3.396  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.040  -0.296  -2.422  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.347  -0.090  -2.902  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.400  -0.330  -2.049  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.198  -0.772  -0.767  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.933  -0.988  -0.262  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.185  -0.734  -1.085  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.364  -0.961  -0.094  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.324  -0.595  -1.107  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.717  -0.187  -2.350  0.00  0.00           O+0
HETATM   25  H   UNK     0      -1.647   3.005   1.111  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.718   3.452   2.822  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.264   2.648   2.200  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.359   0.436   1.648  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.779   1.266  -0.260  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.147   0.384   0.368  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.114  -3.122   2.118  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.801  -0.823   2.936  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.896  -0.378   4.033  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.307  -4.002  -0.765  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.974  -3.299  -0.067  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.324  -2.969  -2.492  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.573  -2.732  -2.677  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.235  -0.467  -3.520  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.769   0.773  -2.394  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.012  -0.939  -4.146  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.014   0.816  -3.921  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.533   0.232  -3.921  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.831  -1.352   0.756  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.976  -1.456  -1.300  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.936   0.231  -0.727  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3    1                                                       
CONECT    3    2    4    8   28                                             
CONECT    4    5    3   29   30                                             
CONECT    5    4   21   13    6                                             
CONECT    6    7   10    5                                                  
CONECT    7    6    8   31                                                  
CONECT    8    3    7    9   32                                             
CONECT    9    8   33                                                       
CONECT   10    6   12   11   34                                             
CONECT   11   10   35                                                       
CONECT   12   13   10   36   37                                             
CONECT   13    5   14   12                                                  
CONECT   14   13   15   38   39                                             
CONECT   15   16   14   40   41                                             
CONECT   16   21   17   15                                                  
CONECT   17   16   18   42                                                  
CONECT   18   24   17   19                                                  
CONECT   19   22   20   18                                                  
CONECT   20   19   21   43                                                  
CONECT   21   16   20    5                                                  
CONECT   22   23   19                                                       
CONECT   23   24   22   44   45                                             
CONECT   24   18   23                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   17                                                            
CONECT   43   20                                                            
CONECT   44   23                                                            
CONECT   45   23                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

RDKit          3D

45 49  0  0  0  0  0  0  0  0999 V2000
   -1.3541    2.6982    2.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4498    0.3440    1.6824 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.6238   -0.9007   -0.5510 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.6043   -1.1610   -1.6374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893   -0.2262   -2.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0141    0.8155   -3.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331    0.2316   -3.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -1.3518    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9755   -1.4556   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    0.2309   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0
 18 24  1  0
 24 23  1  0
 23 22  1  0
 22 19  1  0
 16 21  2  0
 19 20  2  0
 20 21  1  0
  5  4  1  1
 16 17  1  0
 16 15  1  0
  5 21  1  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 17 18  2  0
 13 12  1  0
 19 18  1  0
  6 10  1  0
 12 10  1  0
  5  6  1  0
  3  2  1  0
  4  3  1  0
  2  1  1  0
  3  8  1  0
 10 11  1  0
  8  7  1  0
  8  9  1  0
  4 29  1  0
  4 30  1  0
  3 28  1  6
  8 32  1  1
  7 31  1  0
 20 43  1  0
 17 42  1  0
 23 44  1  0
 23 45  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 12 36  1  0
 12 37  1  0
 10 34  1  6
  1 25  1  0
  1 26  1  0
  1 27  1  0
 11 35  1  0
  9 33  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₈H₂₁NO₅

Average Mass

331.3680 Da

Monoisotopic Mass

331.14197 Da

IUPAC Name

(1R,15R,18R,19R)-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0^{1,16}.0^{2,10}.0^{4,8}]icosa-2(10),3,8,16-tetraene-15,18-diol

Traditional Name

(1R,15R,18R,19R)-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0^{1,16}.0^{2,10}.0^{4,8}]icosa-2(10),3,8,16-tetraene-15,18-diol

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C2=C([H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@]22N(C1([H])[H])C([H])([H])C([H])([H])C1=C2C([H])=C2OC([H])([H])OC2=C1[H]

InChI Identifier

InChI=1S/C18H21NO5/c1-22-17-7-18-11-6-16-15(23-9-24-16)4-10(11)2-3-19(18)8-14(21)12(18)5-13(17)20/h4-6,13-14,17,20-21H,2-3,7-9H2,1H3/t13-,14+,17-,18-/m1/s1

InChI Key

BKGMQYBWYBLLRH-LTCOOKNTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Erythrina crista-galli	JEOL database	Ozawa, M., et al, Chem. Pharm. Bull. 58, 1119 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as erythrinanes. These are erythrina alkaloids possessing either a 6-5-6-6-membered indoloisoquinoline core or a derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Erythrina alkaloids

Sub Class

Erythrinanes

Direct Parent

Erythrinanes

Alternative Parents

Substituents

Erythrinane skeleton
Tetrahydroisoquinoline
Benzodioxole
Indole or derivatives
Aralkylamine
Benzenoid
N-alkylpyrrolidine
Pyrrolidine
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Oxacycle
Dialkyl ether
Ether
Azacycle
Acetal
Organoheterocyclic compound
Organopnictogen compound
Amine
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Alcohol
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	0.41	ALOGPS
logP	0.21	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	13.64	ChemAxon
pKa (Strongest Basic)	7.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.39 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	86.89 m³·mol⁻¹	ChemAxon
Polarizability	34.38 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46873574

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ozawa, M., et al. (2010). Ozawa, M., et al, Chem. Pharm. Bull. 58, 1119 (2010). Chem. Pharm. Bull..

Showing NP-Card for cristanine B (NP0039538)

MOL for NP0039538 (cristanine B)

3D MOL for NP0039538 (cristanine B)

3D SDF for NP0039538 (cristanine B)

3D-SDF for NP0039538 (cristanine B)

PDB for NP0039538 (cristanine B)

3D PDB for NP0039538 (cristanine B)

SMILES for NP0039538 (cristanine B)

INCHI for NP0039538 (cristanine B)

Structure for NP0039538 (cristanine B)

3D Structure for NP0039538 (cristanine B)