NP-MRD: Showing NP-Card for n-{1-[(12r,13s,14r)-15-(acetyloxy)-1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid (NP0148441)

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Record Information

Version

2.0

Created at

2022-09-02 04:11:28 UTC

Updated at

2022-09-02 04:11:28 UTC

NP-MRD ID

NP0148441

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{1-[(12r,13s,14r)-15-(acetyloxy)-1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid

Description

Edulirin A 10-O-acetate belongs to the class of organic compounds known as 5-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C5 atom of the flavonoid backbone. n-{1-[(12r,13s,14r)-15-(acetyloxy)-1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid is found in Aglaia edulis. n-{1-[(12r,13s,14r)-15-(acetyloxy)-1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid was first documented in 2006 (PMID: 17190457). Based on a literature review very few articles have been published on edulirin A 10-O-acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022206112D          

 50 56  0  0  1  0            999 V2000
   -1.1294   -3.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739   -2.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969   -2.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413   -1.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643   -0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -0.1940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2475   -0.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0866    0.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -0.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890    0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392    2.3429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445    2.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156    1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425    1.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0024    0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801   -0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283   -1.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499    1.2902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2637    1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037    2.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8623    2.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1839    3.4770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6183    1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346    0.5278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7891    0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4364    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2414    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112    1.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3016   -1.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -2.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
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  9 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 32 31  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 24 39  1  0  0  0  0
  7 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 12 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 11 48  1  0  0  0  0
  6 49  1  0  0  0  0
 49 50  2  0  0  0  0
  3 50  1  0  0  0  0
M  END

     RDKit          3D

 92 98  0  0  0  0  0  0  0  0999 V2000
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   -1.0238    1.1897    0.6974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7254    2.0908    1.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119   -0.0270    0.6847 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9383    0.0312   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1086    0.8143   -0.3869 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325    1.7633    0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2412    2.8457   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524    2.3163   -1.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197    0.7974   -1.4926 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2440    0.1431   -1.3044 N   0  0  0  0  0  0  0  0  0  0  0  0
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 49 91  1  0
 50 92  1  0
 10 56  1  0
 47 89  1  0
 47 90  1  0
 15 57  1  0
 15 58  1  0
 15 59  1  0
 18 60  1  0
 41 85  1  1
 44 86  1  0
 44 87  1  0
 44 88  1  0
 19 61  1  1
 34 79  1  6
 36 80  1  0
 37 81  1  0
 38 82  1  0
 39 83  1  0
 40 84  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  6
 29 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 33 78  1  0
M  END


  Mrv1652309022206112D          

 50 56  0  0  1  0            999 V2000
   -1.1294   -3.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739   -2.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969   -2.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413   -1.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643   -0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -0.1940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2475   -0.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0866    0.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -0.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890    0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392    2.3429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445    2.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156    1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425    1.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0024    0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801   -0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283   -1.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499    1.2902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2637    1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037    2.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    2.6888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623    2.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832    4.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626    3.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839    3.4770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189    2.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833    2.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9615    2.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828    2.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183    1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346    0.5278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7891    0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604   -0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841   -0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651    1.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112    1.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868    0.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016   -1.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -2.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 32 31  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 24 39  1  0  0  0  0
  7 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 12 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 11 48  1  0  0  0  0
  6 49  1  0  0  0  0
 49 50  2  0  0  0  0
  3 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148441

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)[C@@]12OC3=CC4=C(OCO4)C(OC)=C3C(O)(C1OC(C)=O)[C@@H]([C@H]2C1=CC=CC=C1)C(=O)N1CCCC1N=C(O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H42N2O10/c1-21(2)18-29(42)39-28-12-9-17-40(28)35(43)32-30(23-10-7-6-8-11-23)38(24-13-15-25(45-4)16-14-24)36(49-22(3)41)37(32,44)31-26(50-38)19-27-33(34(31)46-5)48-20-47-27/h6-8,10-11,13-16,19,21,28,30,32,36,44H,9,12,17-18,20H2,1-5H3,(H,39,42)/t28?,30-,32+,36?,37?,38+/m1/s1

> <INCHI_KEY>
CKBNTTYCPYJUBL-OMXMDTSFSA-N

> <FORMULA>
C38H42N2O10

> <MOLECULAR_WEIGHT>
686.758

> <EXACT_MASS>
686.28394556

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
72.32599939434618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{1-[(12R,13S,14R)-15-(acetyloxy)-1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0^{2,10}.0^{4,8}]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
4.387126286333334

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.168298304184372

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.217075800246056

> <JCHEM_PKA_STRONGEST_BASIC>
1.5551643795679628

> <JCHEM_POLAR_SURFACE_AREA>
145.57999999999998

> <JCHEM_REFRACTIVITY>
178.79749999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[(12R,13S,14R)-15-(acetyloxy)-1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0^{2,10}.0^{4,8}]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.108  -6.788   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.751  -5.388   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.861  -4.132   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.504  -2.732   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.613  -1.476   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.080  -1.619   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.810  -0.362   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.329  -0.619   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.895   0.287   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.852  -0.286   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.139   0.559   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.052   2.096   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.677   2.790   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.113   4.373   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.243   5.485   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.389   1.945   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.133   2.836   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.257   4.516   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.871   1.071   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.146   0.770   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.678  -0.784   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.189  -1.080   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.666  -1.945   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.653   2.408   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.492   3.636   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.687   4.698   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       0.107   5.019   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       1.610   5.355   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.755   6.888   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.342   7.500   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.677   6.345   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -2.210   6.490   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -3.102   5.235   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.462   3.835   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.636   5.381   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.528   4.126   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.061   4.271   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.888   2.725   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.065   0.985   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.473   0.898   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.166  -0.477   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.704  -0.565   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.548   0.723   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.855   2.099   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.317   2.186   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.487   2.654   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.462   1.462   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       7.629   0.167   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.563  -3.018   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.327  -4.275   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   49                                                  
CONECT    7    6    8   19   39                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   48                                                  
CONECT   12   11   13   46                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13    9   17                                                  
CONECT   17   16   18   19   24                                             
CONECT   18   17                                                            
CONECT   19   17    7   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   17   25   39                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   24    7   40                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   12   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   11                                                       
CONECT   49    6   50                                                       
CONECT   50   49    3                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Value	Source
Edulirin a 10-O-acetic acid	Generator

Chemical Formula

C₃₈H₄₂N₂O₁₀

Average Mass

686.7580 Da

Monoisotopic Mass

686.28395 Da

IUPAC Name

N-{1-[(12R,13S,14R)-15-(acetyloxy)-1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0^{2,10}.0^{4,8}]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)[C@@]12OC3=CC4=C(OCO4)C(OC)=C3C(O)(C1OC(C)=O)[C@@H]([C@H]2C1=CC=CC=C1)C(=O)N1CCCC1N=C(O)CC(C)C

InChI Identifier

InChI=1S/C38H42N2O10/c1-21(2)18-29(42)39-28-12-9-17-40(28)35(43)32-30(23-10-7-6-8-11-23)38(24-13-15-25(45-4)16-14-24)36(49-22(3)41)37(32,44)31-26(50-38)19-27-33(34(31)46-5)48-20-47-27/h6-8,10-11,13-16,19,21,28,30,32,36,44H,9,12,17-18,20H2,1-5H3,(H,39,42)/t28?,30-,32+,36?,37?,38+/m1/s1

InChI Key

CKBNTTYCPYJUBL-OMXMDTSFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aglaia edulis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C5 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

5-O-methylated flavonoids

Alternative Parents

Substituents

5-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
4-hydroxyflavonoid
Flavan
Stilbene
1-benzopyran
Benzopyran
Chromane
Benzodioxole
Phenoxy compound
Methoxybenzene
Phenol ether
N-acylpyrrolidine
Anisole
Alkyl aryl ether
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Tertiary alcohol
Pyrrolidine
Cyclic alcohol
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	4.25	ALOGPS
logP	4.39	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	5.22	ChemAxon
pKa (Strongest Basic)	1.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.58 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	178.8 m³·mol⁻¹	ChemAxon
Polarizability	72.33 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

102155086

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kim S, Chin YW, Su BN, Riswan S, Kardono LB, Afriastini JJ, Chai H, Farnsworth NR, Cordell GA, Swanson SM, Kinghorn AD: Cytotoxic flavaglines and bisamides from Aglaia edulis. J Nat Prod. 2006 Dec;69(12):1769-75. doi: 10.1021/np060428x. [PubMed:17190457 ]
LOTUS database [Link]

Showing NP-Card for n-{1-[(12r,13s,14r)-15-(acetyloxy)-1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid (NP0148441)

MOL for NP0148441 (n-{1-[(12r,13s,14r)-15-(acetyloxy)-1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid)

3D MOL for NP0148441 (n-{1-[(12r,13s,14r)-15-(acetyloxy)-1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid)

3D SDF for NP0148441 (n-{1-[(12r,13s,14r)-15-(acetyloxy)-1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid)

3D-SDF for NP0148441 (n-{1-[(12r,13s,14r)-15-(acetyloxy)-1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid)

PDB for NP0148441 (n-{1-[(12r,13s,14r)-15-(acetyloxy)-1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid)

3D PDB for NP0148441 (n-{1-[(12r,13s,14r)-15-(acetyloxy)-1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid)

SMILES for NP0148441 (n-{1-[(12r,13s,14r)-15-(acetyloxy)-1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid)

INCHI for NP0148441 (n-{1-[(12r,13s,14r)-15-(acetyloxy)-1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid)

Structure for NP0148441 (n-{1-[(12r,13s,14r)-15-(acetyloxy)-1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid)

3D Structure for NP0148441 (n-{1-[(12r,13s,14r)-15-(acetyloxy)-1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid)