NP-MRD: Showing NP-Card for 3'-nor-4'-oxocepharanthine (NP0043397)

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Record Information

Version

1.0

Created at

2021-06-21 00:49:01 UTC

Updated at

2021-06-30 00:19:03 UTC

NP-MRD ID

NP0043397

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3'-nor-4'-oxocepharanthine

Provided By

JEOL Database JEOL Logo

Description

3'-nor-4'-oxocepharanthine is found in Stephania epigaea. It was first documented in 2013 (Lv, J. -J., et al.). Based on a literature review very few articles have been published on (13S,26R)-21,32-dimethoxy-12,27-dimethyl-2,5,7,19-tetraoxa-12,27-diazaoctacyclo[24.6.2.2¹⁵,¹⁸.1³,¹⁰.1²⁰,²⁴.0⁴,⁸.0³⁰,³⁴.0¹³,³⁸]Octatriaconta-1(32),3(38),4(8),9,15,17,20,22,24(35),30,33,36-dodecaen-11-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102493D          

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M  END

     RDKit          3D

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    2.2704    3.3478    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366    2.4518   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280    4.0211   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940   -0.3832    3.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901   -0.7672    4.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491   -7.3040   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -7.7675   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451   -6.5140   -2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  2  0
 26 25  2  0
 11 12  1  0
 25 30  1  0
 14 15  2  0
 30 29  2  0
 29 28  1  0
 27 28  2  0
 15 10  1  0
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 21 41  1  0
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 27 37  1  0
 28 33  1  0
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 35 37  1  0
 39 22  1  0
 37 38  1  0
 19 18  1  0
 38  6  1  0
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 22 23  1  0
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  3  8  2  0
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 17 44  1  0
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 36 69  1  0
 36 70  1  0
 36 71  1  0
 16 56  1  0
 16 57  1  0
M  END


  Mrv1652306212102493D          

 79 86  0  0  0  0            999 V2000
   -5.3861    1.4475   -2.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811    0.7131   -2.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    1.3368   -2.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204    2.6187   -1.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731    3.1632   -1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    2.4434   -1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855    1.1646   -2.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    0.6055   -2.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -0.6606   -3.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -1.6490   -2.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -2.4009   -3.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440   -3.3876   -2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881   -3.6320   -1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926   -2.9181   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -1.9255   -1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061   -4.6886   -0.4451 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378   -4.5776   -0.6271 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3469   -3.8374    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2377   -4.7058    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0588   -4.3214    2.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705   -2.9937    2.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190   -2.1046    1.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700   -2.5051    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379   -1.6735    0.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622   -0.6869    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    0.5935    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    1.6740    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    1.4435    2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2824    0.1520    2.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662   -0.9253    1.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -2.2159    2.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270   -2.4404    3.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    2.5852    2.6533 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3361    3.9086    2.3499 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4144    4.1288    0.9004 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.9551    5.4666    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    3.0680    0.2101 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8596    3.0218   -1.3133 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2651   -0.8398    2.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2388   -1.0422    3.4313 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7132   -2.3987    3.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883   -6.0130    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597   -6.9734    0.8067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873   -5.8985   -0.5549 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0738   -6.9336   -1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5673    1.6804   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3819    2.3558   -3.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2108    0.8175   -2.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998    3.2244   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    4.1586   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171    0.5902   -2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779   -2.2056   -4.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -3.9601   -3.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649   -3.1125    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7397   -5.6460   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273   -4.1423   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429   -5.0103    2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568    0.7291   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470    0.0182    3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441   -2.2318    3.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804   -1.8579    4.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386   -3.4997    3.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3944    2.5975    2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013    2.4494    3.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    4.7098    2.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366    3.9275    2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805    5.5761    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472    5.7070   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347    6.2298    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704    3.3478    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366    2.4518   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280    4.0211   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940   -0.3832    3.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901   -0.7672    4.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491   -7.3040   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -7.7675   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451   -6.5140   -2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  2  0  0  0  0
 26 25  2  0  0  0  0
 11 12  1  0  0  0  0
 25 30  1  0  0  0  0
 14 15  2  0  0  0  0
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 15 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10  9  1  0  0  0  0
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 41 40  1  0  0  0  0
 40 39  1  0  0  0  0
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 33 34  1  0  0  0  0
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 35 37  1  0  0  0  0
 39 22  1  0  0  0  0
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 19 18  1  0  0  0  0
 38  6  1  0  0  0  0
 12 13  2  0  0  0  0
  6  5  1  0  0  0  0
  5  4  2  0  0  0  0
 22 23  1  0  0  0  0
  4  3  1  0  0  0  0
 23 18  2  0  0  0  0
  3  8  2  0  0  0  0
 18 17  1  0  0  0  0
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  7  6  2  0  0  0  0
 17 44  1  0  0  0  0
 30 31  1  0  0  0  0
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 31 32  1  0  0  0  0
 25 24  1  0  0  0  0
 42 19  1  0  0  0  0
  3  2  1  0  0  0  0
  8  9  1  0  0  0  0
 13 14  1  0  0  0  0
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 42 43  2  0  0  0  0
 35 36  1  0  0  0  0
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 37 72  1  6  0  0  0
 44 45  1  0  0  0  0
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 17 16  1  0  0  0  0
 27 26  1  0  0  0  0
 17 58  1  6  0  0  0
 13 16  1  0  0  0  0
 11 52  1  0  0  0  0
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 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
 45 77  1  0  0  0  0
 45 78  1  0  0  0  0
 45 79  1  0  0  0  0
 26 60  1  0  0  0  0
 29 61  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
  5 50  1  0  0  0  0
  4 49  1  0  0  0  0
  7 51  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043397

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C2=C([H])C([H])=C1OC1=C(OC([H])([H])[H])C([H])=C([H])C(=C1[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C3=C1C([H])=C(OC1=C4C(=C([H])C5=C1OC([H])([H])O5)C(=O)N(C([H])([H])[H])[C@@]4([H])C2([H])[H])C(OC([H])([H])[H])=C3[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H34N2O7/c1-37-12-11-22-16-29(41-4)31-17-24(22)26(37)14-21-7-10-28(40-3)30(15-21)44-23-8-5-20(6-9-23)13-27-33-25(36(39)38(27)2)18-32-34(35(33)45-31)43-19-42-32/h5-10,15-18,26-27H,11-14,19H2,1-4H3/t26-,27+/m1/s1

> <INCHI_KEY>
VVVQFDANVPFHLR-SXOMAYOGSA-N

> <FORMULA>
C36H34N2O7

> <MOLECULAR_WEIGHT>
606.675

> <EXACT_MASS>
606.236601443

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
64.78182014478101

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(13S,26R)-21,32-dimethoxy-12,27-dimethyl-2,5,7,19-tetraoxa-12,27-diazaoctacyclo[24.6.2.2^{15,18}.1^{3,10}.1^{20,24}.0^{4,8}.0^{30,34}.0^{13,38}]octatriaconta-1(33),3(38),4(8),9,15,17,20,22,24(35),30(34),31,36-dodecaen-11-one

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
5.484773087333332

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.49160015717234

> <JCHEM_PKA_STRONGEST_BASIC>
7.884919364368373

> <JCHEM_POLAR_SURFACE_AREA>
78.92999999999999

> <JCHEM_REFRACTIVITY>
168.52919999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(13S,26R)-21,32-dimethoxy-12,27-dimethyl-2,5,7,19-tetraoxa-12,27-diazaoctacyclo[24.6.2.2^{15,18}.1^{3,10}.1^{20,24}.0^{4,8}.0^{30,34}.0^{13,38}]octatriaconta-1(33),3(38),4(8),9,15,17,20,22,24(35),30(34),31,36-dodecaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 86  0  0  0  0  0  0  0  0999 V2000
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   -4.1811    0.7131   -2.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9204    2.6187   -1.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731    3.1632   -1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    2.4434   -1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8343    0.6055   -2.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -0.6606   -3.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -1.6490   -2.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -2.4009   -3.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440   -3.3876   -2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2700   -2.5051    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379   -1.6735    0.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0738   -6.9336   -1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2108    0.8175   -2.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998    3.2244   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    4.1586   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171    0.5902   -2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779   -2.2056   -4.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -3.9601   -3.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649   -3.1125    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816   -1.3645   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609   -4.6994    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7397   -5.6460   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7429   -5.0103    2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568    0.7291   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470    0.0182    3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441   -2.2318    3.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804   -1.8579    4.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386   -3.4997    3.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3944    2.5975    2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013    2.4494    3.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    4.7098    2.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366    3.9275    2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805    5.5761    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472    5.7070   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347    6.2298    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704    3.3478    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366    2.4518   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280    4.0211   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940   -0.3832    3.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901   -0.7672    4.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491   -7.3040   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -7.7675   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451   -6.5140   -2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  2  0
 26 25  2  0
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  5 50  1  0
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  1 46  1  0
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 16 57  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      -5.386   1.448  -2.530  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.181   0.713  -2.692  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.013   1.337  -2.339  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.920   2.619  -1.790  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.673   3.163  -1.456  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.494   2.443  -1.673  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.586   1.165  -2.234  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.834   0.606  -2.539  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.924  -0.661  -3.090  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.227  -1.649  -2.433  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.313  -2.401  -3.167  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.444  -3.388  -2.530  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.288  -3.632  -1.157  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.693  -2.918  -0.454  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.443  -1.926  -1.084  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.106  -4.689  -0.445  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.638  -4.578  -0.627  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.347  -3.837   0.483  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.238  -4.706   1.141  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.059  -4.321   2.186  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.971  -2.994   2.540  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.119  -2.105   1.901  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.270  -2.505   0.872  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.438  -1.674   0.176  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.762  -0.687   0.867  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.838   0.594   0.303  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.129   1.674   0.852  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.377   1.444   2.015  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.282   0.152   2.566  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.966  -0.925   1.997  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.893  -2.216   2.453  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.227  -2.440   3.687  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.363   2.585   2.653  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.336   3.909   2.350  0.00  0.00           C+0
HETATM   35  N   UNK     0       0.414   4.129   0.900  0.00  0.00           N+0
HETATM   36  C   UNK     0       0.955   5.467   0.640  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.210   3.068   0.210  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.860   3.022  -1.313  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.265  -0.840   2.393  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.239  -1.042   3.431  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.713  -2.399   3.514  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.188  -6.013   0.484  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.860  -6.973   0.807  0.00  0.00           O+0
HETATM   44  N   UNK     0       3.287  -5.899  -0.555  0.00  0.00           N+0
HETATM   45  C   UNK     0       3.074  -6.934  -1.542  0.00  0.00           C+0
HETATM   46  H   UNK     0      -5.567   1.680  -1.475  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.382   2.356  -3.141  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.211   0.818  -2.877  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.800   3.224  -1.600  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.631   4.159  -1.018  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.317   0.590  -2.424  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.178  -2.206  -4.226  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.155  -3.960  -3.121  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.865  -3.112   0.602  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.182  -1.365  -0.519  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.861  -4.699   0.625  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.740  -5.646  -0.835  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.927  -4.142  -1.590  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.743  -5.010   2.664  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.457   0.729  -0.580  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.347   0.018   3.440  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.844  -2.232   3.599  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.680  -1.858   4.496  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.339  -3.500   3.938  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.394   2.598   2.279  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.401   2.449   3.741  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.249   4.710   2.818  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.337   3.928   2.804  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.980   5.576   1.012  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.947   5.707  -0.426  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.335   6.230   1.124  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.270   3.348   0.296  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.637   2.452  -1.840  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.928   4.021  -1.760  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.094  -0.383   3.243  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.790  -0.767   4.393  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.049  -7.304  -1.468  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.762  -7.768  -1.379  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.245  -6.514  -2.537  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    1                                                       
CONECT    3    4    8    2                                                  
CONECT    4    5    3   49                                                  
CONECT    5    6    4   50                                                  
CONECT    6   38    5    7                                                  
CONECT    7    8    6   51                                                  
CONECT    8    3    7    9                                                  
CONECT    9   10    8                                                       
CONECT   10   15   11    9                                                  
CONECT   11   12   10   52                                                  
CONECT   12   11   13   53                                                  
CONECT   13   12   14   16                                                  
CONECT   14   15   13   54                                                  
CONECT   15   14   10   55                                                  
CONECT   16   17   13   56   57                                             
CONECT   17   18   44   16   58                                             
CONECT   18   19   23   17                                                  
CONECT   19   18   42   20                                                  
CONECT   20   19   21   59                                                  
CONECT   21   22   41   20                                                  
CONECT   22   21   39   23                                                  
CONECT   23   22   18   24                                                  
CONECT   24   25   23                                                       
CONECT   25   26   30   24                                                  
CONECT   26   25   27   60                                                  
CONECT   27   28   37   26                                                  
CONECT   28   29   27   33                                                  
CONECT   29   30   28   61                                                  
CONECT   30   25   29   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   62   63   64                                             
CONECT   33   28   34   65   66                                             
CONECT   34   33   35   67   68                                             
CONECT   35   34   37   36                                                  
CONECT   36   35   69   70   71                                             
CONECT   37   27   35   38   72                                             
CONECT   38   37    6   73   74                                             
CONECT   39   40   22                                                       
CONECT   40   41   39   75   76                                             
CONECT   41   21   40                                                       
CONECT   42   44   19   43                                                  
CONECT   43   42                                                            
CONECT   44   17   42   45                                                  
CONECT   45   44   77   78   79                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    7                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   20                                                            
CONECT   60   26                                                            
CONECT   61   29                                                            
CONECT   62   32                                                            
CONECT   63   32                                                            
CONECT   64   32                                                            
CONECT   65   33                                                            
CONECT   66   33                                                            
CONECT   67   34                                                            
CONECT   68   34                                                            
CONECT   69   36                                                            
CONECT   70   36                                                            
CONECT   71   36                                                            
CONECT   72   37                                                            
CONECT   73   38                                                            
CONECT   74   38                                                            
CONECT   75   40                                                            
CONECT   76   40                                                            
CONECT   77   45                                                            
CONECT   78   45                                                            
CONECT   79   45                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  172    0
END

RDKit          3D

79 86  0  0  0  0  0  0  0  0999 V2000
   -5.3861    1.4475   -2.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811    0.7131   -2.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    1.3368   -2.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204    2.6187   -1.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731    3.1632   -1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    2.4434   -1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855    1.1646   -2.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    0.6055   -2.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -0.6606   -3.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -1.6490   -2.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -2.4009   -3.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440   -3.3876   -2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881   -3.6320   -1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926   -2.9181   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₄N₂O₇

Average Mass

606.6750 Da

Monoisotopic Mass

606.23660 Da

IUPAC Name

(13S,26R)-21,32-dimethoxy-12,27-dimethyl-2,5,7,19-tetraoxa-12,27-diazaoctacyclo[24.6.2.2^{15,18}.1^{3,10}.1^{20,24}.0^{4,8}.0^{30,34}.0^{13,38}]octatriaconta-1(33),3(38),4(8),9,15,17,20,22,24(35),30(34),31,36-dodecaen-11-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C2=C([H])C([H])=C1OC1=C(OC([H])([H])[H])C([H])=C([H])C(=C1[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C3=C1C([H])=C(OC1=C4C(=C([H])C5=C1OC([H])([H])O5)C(=O)N(C([H])([H])[H])[C@@]4([H])C2([H])[H])C(OC([H])([H])[H])=C3[H]

InChI Identifier

InChI=1S/C36H34N2O7/c1-37-12-11-22-16-29(41-4)31-17-24(22)26(37)14-21-7-10-28(40-3)30(15-21)44-23-8-5-20(6-9-23)13-27-33-25(36(39)38(27)2)18-32-34(35(33)45-31)43-19-42-32/h5-10,15-18,26-27H,11-14,19H2,1-4H3/t26-,27+/m1/s1

InChI Key

VVVQFDANVPFHLR-SXOMAYOGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD + CDCl₃ ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD + CDCl₃ ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD + CDCl₃ ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD + CDCl₃ ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD + CDCl₃ ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD + CDCl₃ ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD + CDCl₃ ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD + CDCl₃ ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD + CDCl₃ ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD + CDCl₃ ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD + CDCl₃ ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD + CDCl₃ ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD + CDCl₃ ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD + CDCl₃ ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD + CDCl₃ ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD + CDCl₃ ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD + CDCl₃ ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD + CDCl₃ ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD + CDCl₃ ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD + CDCl₃ ( 1 : 1 ), 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
Stephania epigaea	JEOL database	Lv, J. -J., et al, J. Nat. Prod. 76, 926 (2013)

Chemical Taxonomy

Classification

Not classified

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	4.6	ALOGPS
logP	5.48	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.49	ChemAxon
pKa (Strongest Basic)	7.88	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.93 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	168.53 m³·mol⁻¹	ChemAxon
Polarizability	64.78 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

71714021

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lv, J. -J., et al. (2013). Lv, J. -J., et al, J. Nat. Prod. 76, 926 (2013). J. Nat. Prod..

Showing NP-Card for 3'-nor-4'-oxocepharanthine (NP0043397)

MOL for NP0043397 (3'-nor-4'-oxocepharanthine)

3D MOL for NP0043397 (3'-nor-4'-oxocepharanthine)

3D SDF for NP0043397 (3'-nor-4'-oxocepharanthine)

3D-SDF for NP0043397 (3'-nor-4'-oxocepharanthine)

PDB for NP0043397 (3'-nor-4'-oxocepharanthine)

3D PDB for NP0043397 (3'-nor-4'-oxocepharanthine)

SMILES for NP0043397 (3'-nor-4'-oxocepharanthine)

INCHI for NP0043397 (3'-nor-4'-oxocepharanthine)

Structure for NP0043397 (3'-nor-4'-oxocepharanthine)

3D Structure for NP0043397 (3'-nor-4'-oxocepharanthine)