NP-MRD: Showing NP-Card for Maytenoid D (NP0332038)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2023-10-31 04:13:25 UTC

Updated at

2024-09-03 04:17:47 UTC

NP-MRD ID

NP0332038

Natural Product DOI

https://doi.org/10.57994/1166

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Maytenoid D

Description

Maytenoid D belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on Maytenoid D.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 10312304132D          

 64 69  0  0  1  0            999 V2000
    3.7029    0.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    0.9470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1462    1.0690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6122    3.8814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4343    3.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9049    4.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    1.9031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0366    2.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    3.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689    3.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    3.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    3.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216    4.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743    4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    4.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548    3.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353    1.1944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9032    0.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -0.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681    0.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844    0.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686    2.1132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3512    1.8014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8382    2.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050    3.2221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920    3.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    3.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588    4.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604   -0.0588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3187   -0.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186   -1.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773   -0.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601   -0.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6534    0.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2461   -0.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0394   -0.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1439   -1.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715   -0.8561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5153   -0.6598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9676   -1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106   -0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676    0.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3697    0.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403    0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1475    1.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6079    2.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7858    3.0662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4064    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0785    3.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    3.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1856    4.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    3.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9594    2.2511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7816    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1331    1.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7373   -0.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504   -1.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806   -0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378   -1.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  9 16  2  0  0  0  0
 17  7  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  2 22  1  0  0  0  0
 23  2  1  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 23 35  1  6  0  0  0
 23 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 35  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 51 50  1  0  0  0  0
 51  5  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 48 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 47 60  1  0  0  0  0
 46 61  2  0  0  0  0
 41 62  1  1  0  0  0
 41 63  1  0  0  0  0
 30 63  1  0  0  0  0
 63 64  2  0  0  0  0
M  END


  Mrv2104 10312304132D          

 64 69  0  0  1  0            999 V2000
    3.7029    0.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    0.9470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1462    1.0690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6122    3.8814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4343    3.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9049    4.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    1.9031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0366    2.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    3.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689    3.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    3.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    3.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216    4.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743    4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    4.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548    3.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353    1.1944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9032    0.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -0.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681    0.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844    0.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686    2.1132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3512    1.8014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8382    2.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050    3.2221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920    3.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    3.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588    4.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604   -0.0588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3187   -0.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186   -1.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773   -0.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601   -0.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6534    0.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2461   -0.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0394   -0.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1439   -1.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715   -0.8561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5153   -0.6598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9676   -1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106   -0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676    0.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3697    0.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403    0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1475    1.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6079    2.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7858    3.0662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4064    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0785    3.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    3.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1856    4.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    3.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9594    2.2511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7816    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1331    1.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7373   -0.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504   -1.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806   -0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378   -1.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  9 16  2  0  0  0  0
 17  7  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  2 22  1  0  0  0  0
 23  2  1  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 23 35  1  6  0  0  0
 23 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 35  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 51 50  1  0  0  0  0
 51  5  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 48 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 47 60  1  0  0  0  0
 46 61  2  0  0  0  0
 41 62  1  1  0  0  0
 41 63  1  0  0  0  0
 30 63  1  0  0  0  0
 63 64  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332038

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12[C@@H](OC(C)=O)[C@@]34O[C@@]1(C)COC(=O)C1=C(CC[C@@](C)(OC(C)=O)C(=O)O[C@@H]([C@H](OC(=O)C5=CN=CC=C5)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(C)=O)C2=O)[C@]4(C)O)N=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H46N2O19/c1-20(45)55-19-41-32(58-22(3)47)29(50)28-31(57-21(2)46)42(41)40(8,54)33(30(34(41)59-23(4)48)60-35(51)25-11-9-15-43-17-25)61-37(53)38(6,62-24(5)49)14-13-27-26(12-10-16-44-27)36(52)56-18-39(28,7)63-42/h9-12,15-17,28,30-34,54H,13-14,18-19H2,1-8H3/t28-,30+,31-,32-,33+,34+,38-,39?,40+,41-,42+/m1/s1

> <INCHI_KEY>
OUPOIBAENQKLLN-QXFJYJTKSA-N

> <FORMULA>
C42H46N2O19

> <MOLECULAR_WEIGHT>
882.825

> <EXACT_MASS>
882.269477269

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
84.73371172775933

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,15R,18S,19R,20R,21S,22S,24R,25R,26S)-15,20,22,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-19-yl pyridine-3-carboxylate

> <JCHEM_LOGP>
0.11235016199999688

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.544453802176088

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.732814227605099

> <JCHEM_PKA_STRONGEST_BASIC>
3.3526979881595165

> <JCHEM_POLAR_SURFACE_AREA>
282.7099999999999

> <JCHEM_REFRACTIVITY>
202.32480000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,15R,18S,19R,20R,21S,22S,24R,25R,26S)-15,20,22,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-19-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-OCT-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-OCT-23         0                                  
HETATM    1  O   UNK     0       6.912   0.768   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.083   1.768   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.606   1.996   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.609   7.245   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.144   7.117   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.023   8.382   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.331   3.553   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.068   4.434   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.201   5.969   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.062   6.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.457   6.198   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -3.719   7.080   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -3.587   8.614   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.192   9.267   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.930   8.385   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.596   6.621   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.119   2.230   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.686   0.752   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.189   0.388   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.244  -1.090   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.874   1.502   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.371   0.917   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.795   3.945   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.389   3.363   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.298   4.606   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.676   6.015   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.585   7.258   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.116   7.092   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.963   8.666   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.846  -0.110   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.461  -0.784   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.353  -2.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.629  -3.182   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.968  -2.994   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.291  -0.008   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.205  -0.058   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.686   0.364   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.793  -0.707   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.274  -0.284   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.602  -2.084   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.227  -1.598   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.428  -1.232   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.273  -2.519   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.980  -0.585   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.206   0.347   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      11.890   0.279   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.769   1.544   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.112   2.937   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.342   3.651   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.335   5.595   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.800   5.724   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.959   6.738   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      11.347   7.163   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      12.867   7.410   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.413   8.850   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      13.840   6.217   0.000  0.00  0.00           O+0
HETATM   57  N   UNK     0      12.991   4.202   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      14.526   4.074   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      15.182   2.680   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      14.303   1.416   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      12.576  -1.100   0.000  0.00  0.00           O+0
HETATM   62  H   UNK     0       7.187  -3.138   0.000  0.00  0.00           H+0
HETATM   63  C   UNK     0       5.190  -0.861   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       4.551  -2.262   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   22   23                                             
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5                                                            
CONECT    7    3    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    9                                                            
CONECT   17    7   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    2                                                            
CONECT   23    2   24   35   36                                             
CONECT   24   23   17   25   30                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   24   31   63                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   23   42                                                       
CONECT   36   23   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42   62   63                                             
CONECT   42   41   35   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   61                                                  
CONECT   47   46   48   60                                                  
CONECT   48   47   49   57                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50    5   52   53                                             
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   48   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   47                                                       
CONECT   61   46                                                            
CONECT   62   41                                                            
CONECT   63   41   30   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  138    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₆N₂O₁₉

Average Mass

882.8250 Da

Monoisotopic Mass

882.26948 Da

IUPAC Name

(1S,3R,15R,18S,19R,20R,21S,22S,24R,25R,26S)-15,20,22,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-19-yl pyridine-3-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12[C@@H](OC(C)=O)[C@@]34O[C@@]1(C)COC(=O)C1=C(CC[C@@](C)(OC(C)=O)C(=O)O[C@@H]([C@H](OC(=O)C5=CN=CC=C5)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(C)=O)C2=O)[C@]4(C)O)N=CC=C1

InChI Identifier

InChI=1S/C42H46N2O19/c1-20(45)55-19-41-32(58-22(3)47)29(50)28-31(57-21(2)46)42(41)40(8,54)33(30(34(41)59-23(4)48)60-35(51)25-11-9-15-43-17-25)61-37(53)38(6,62-24(5)49)14-13-27-26(12-10-16-44-27)36(52)56-18-39(28,7)63-42/h9-12,15-17,28,30-34,54H,13-14,18-19H2,1-8H3/t28-,30+,31-,32-,33+,34+,38-,39?,40+,41-,42+/m1/s1

InChI Key

OUPOIBAENQKLLN-QXFJYJTKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	kl14ji@163.com	Not Available	Not Available	2023-10-31	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	kl14ji@163.com	Not Available	Not Available	2023-10-31	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	kl14ji@163.com	Not Available	Not Available	2023-10-31	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	kl14ji@163.com	Not Available	Not Available	2023-10-31	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	kl14ji@163.com	Not Available	Not Available	2023-10-31	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	kl14ji@163.com	Not Available	Not Available	2023-10-31	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Farsesane sesquiterpenoid
Sesquiterpenoid
Elemane sesquiterpenoid
Agarofuran
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Polyhalopyridine
2-halopyridine
Methylpyridine
Hydroxypyridine
Alpha-acyloxy ketone
Oxepane
Fatty acid ester
Fatty acyl
Pyridine
Monosaccharide
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Aldimine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
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	0.11	ChemAxon
pKa (Strongest Acidic)	12.73	ChemAxon
pKa (Strongest Basic)	3.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	282.71 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	202.32 m³·mol⁻¹	ChemAxon
Polarizability	84.73 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Maytenoid D (NP0332038)

MOL for NP0332038 (Maytenoid D)

3D MOL for NP0332038 (Maytenoid D)

3D SDF for NP0332038 (Maytenoid D)

3D-SDF for NP0332038 (Maytenoid D)

PDB for NP0332038 (Maytenoid D)

3D PDB for NP0332038 (Maytenoid D)

SMILES for NP0332038 (Maytenoid D)

INCHI for NP0332038 (Maytenoid D)

Structure for NP0332038 (Maytenoid D)

3D Structure for NP0332038 (Maytenoid D)