NP-MRD: Showing NP-Card for ((8alpha)-8-(Acetyloxy)-O2-benzoyl-O2,O6-dideacetyl-8-deoxoevonimine (NP0059640)

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Record Information

Version

2.0

Created at

2022-04-28 04:51:48 UTC

Updated at

2022-04-28 04:51:48 UTC

NP-MRD ID

NP0059640

Secondary Accession Numbers

None

Natural Product Identification

Common Name

((8alpha)-8-(Acetyloxy)-O2-benzoyl-O2,O6-dideacetyl-8-deoxoevonimine

Description

(1R,3R,15S,18S,19R,20S,21S,22S,23R,24R,25R,26S)-20,22,23-tris(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]Hexacosa-7(12),8,10-trien-19-yl benzoate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. ((8alpha)-8-(Acetyloxy)-O2-benzoyl-O2,O6-dideacetyl-8-deoxoevonimine is found in Tripterygium wilfordii . Based on a literature review very few articles have been published on (1R,3R,15S,18S,19R,20S,21S,22S,23R,24R,25R,26S)-20,22,23-tris(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]Hexacosa-7(12),8,10-trien-19-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282206512D          

 59 64  0  0  1  0            999 V2000
    0.5840    0.2010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3873    0.8792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0223    1.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994    0.8081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0325   -0.0532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8057    0.0346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1387    0.8887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7195    1.6132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9288    1.5704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7174    2.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    2.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    2.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590    3.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909    4.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759    3.0667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1297    2.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718    1.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    1.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204    0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883    0.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -0.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017    0.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767    0.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459    0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4886    1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7472    1.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4455    3.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108    0.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4869   -0.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1301    1.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7448    2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    2.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3936    2.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545    1.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327   -0.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0525   -1.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530   -2.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9023   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935   -0.7624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7882   -0.6278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1016   -0.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784   -0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450   -0.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6269   -1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2567   -1.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -2.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046   -3.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114   -2.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825   -1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677   -1.9608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2679    1.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070    0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
  8 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 18 27  1  0  0  0  0
 15 28  1  1  0  0  0
  7 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
  6 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  5 42  1  0  0  0  0
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  1 43  1  0  0  0  0
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  4 57  1  0  0  0  0
  1 57  1  0  0  0  0
 57 58  1  1  0  0  0
  2 59  1  6  0  0  0
M  END

     RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
   -2.9074    4.1203    4.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745    2.9711    3.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612    2.1979    4.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3437    1.6662    1.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    1.5532    0.9055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6184    0.2649    0.1745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7126    0.2465   -0.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    0.0825   -2.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554    0.0565   -2.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887   -0.0452   -2.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772   -0.9443    1.0641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8437   -2.0799    0.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433   -3.0272    0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681   -2.8620    1.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -4.1534   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -4.2764   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112   -5.3596   -2.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6097   -6.3324   -1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231   -6.2092   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377   -5.1342    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1532   -0.5793   -1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1439    0.7296   -1.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135    1.5267   -1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064    1.7753   -0.1913 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1408    1.7470    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    0.9390    0.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    1.4046    1.3367 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7124    2.6969    1.5753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0496    3.7822    1.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1765    3.2784   -0.5801 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.2983    1.9391    1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    0.1583   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9219   -0.9492   -3.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432    0.7701   -3.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2368   -5.4664   -3.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238   -7.1806   -2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263   -6.9515   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2975    2.4606    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    2.0750   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834    2.7682    2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123    4.5819    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2841    4.4086   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58104  1  0
 58105  1  0
 59106  1  0
M  END


  Mrv1652304282206512D          

 59 64  0  0  1  0            999 V2000
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    2.7195    1.6132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.7174    2.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2909    4.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9023   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935   -0.7624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7882   -0.6278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1016   -0.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7046   -3.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114   -2.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825   -1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  6  0  0  0
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  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
  8 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  1  0  0  0  0
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  2 23  1  0  0  0  0
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 26 27  2  0  0  0  0
 18 27  1  0  0  0  0
 15 28  1  1  0  0  0
  7 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
  6 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  1  0  0  0  0
  1 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
  5 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
  4 57  1  0  0  0  0
  1 57  1  0  0  0  0
 57 58  1  1  0  0  0
  2 59  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0059640

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CCC2=C(C=CC=N2)C(=O)OC[C@]2(C)O[C@@]34[C@H](O)[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(=O)C2=CC=CC=C2)[C@H](OC1=O)[C@]4(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C41H47NO17/c1-20-15-16-27-26(14-11-17-42-27)37(50)53-18-38(6)28-29(54-22(3)44)33(55-23(4)45)40(19-52-21(2)43)34(56-24(5)46)30(57-36(49)25-12-9-8-10-13-25)32(58-35(20)48)39(7,51)41(40,59-38)31(28)47/h8-14,17,20,28-34,47,51H,15-16,18-19H2,1-7H3/t20-,28-,29+,30-,31+,32-,33+,34+,38-,39-,40-,41+/m0/s1

> <INCHI_KEY>
KFDGOKBQZFYGJQ-VLESRJFZSA-N

> <FORMULA>
C41H47NO17

> <MOLECULAR_WEIGHT>
825.817

> <EXACT_MASS>
825.284399057

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
79.67678301894199

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,15S,18S,19R,20S,21S,22S,23R,24R,25R,26S)-20,22,23-tris(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-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 benzoate

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.2716525096666635

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.646974730271438

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.664442976005578

> <JCHEM_PKA_STRONGEST_BASIC>
2.717391679563494

> <JCHEM_POLAR_SURFACE_AREA>
246.67999999999992

> <JCHEM_REFRACTIVITY>
194.34210000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,15S,18S,19R,20S,21S,22S,23R,24R,25R,26S)-20,22,23-tris(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-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 benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.090   0.375   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.723   1.641   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.908   2.636   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.172   1.508   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.794  -0.099   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.237   0.065   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.859   1.659   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.076   3.011   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.600   2.931   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.206   4.558   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.208   4.046   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.596   4.533   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.777   6.070   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.276   7.644   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.302   5.725   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.709   5.044   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.347   3.628   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.584   2.295   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.691   0.758   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.138   0.492   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.437  -1.113   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.297   0.859   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.383   0.651   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.876  -0.005   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.352   0.944   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.245   2.480   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       8.861   3.156   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       6.432   7.372   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.300   1.409   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.069   1.230   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.242  -0.216   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.576   2.844   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.857   4.206   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.677   5.510   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.215   5.452   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.935   4.090   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.115   2.786   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.594  -1.433   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.565  -3.035   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.566  -4.688   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.151  -3.556   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.974  -1.423   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.471  -1.172   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.190  -1.451   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.826  -1.747   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.884  -0.586   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.037  -2.815   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.346  -3.159   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.185  -4.530   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.315  -6.170   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.208  -5.340   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.261  -1.901   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.046  -3.660   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.998  -5.080   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.579  -5.518   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       4.725  -6.670   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.177   1.862   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       0.500   2.691   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -0.946   1.576   0.000  0.00  0.00           C+0
CONECT    1    2   43   57                                                  
CONECT    2    1    3   23   59                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    9   57                                             
CONECT    5    4    6   42   52                                             
CONECT    6    5    7   38                                                  
CONECT    7    6    8   29                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8    4   10   11                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22    2                                                       
CONECT   24   19   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   18                                                       
CONECT   28   15                                                            
CONECT   29    7   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38    6   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42    5   43   48                                                  
CONECT   43   42    1   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   42   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52    5   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57    4    1   58                                                  
CONECT   58   57                                                            
CONECT   59    2                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

View in JSmol

Synonyms

Value	Source
(1R,3R,15S,18S,19R,20S,21S,22S,23R,24R,25R,26S)-20,22,23-Tris(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0,.0,.0,]hexacosa-7(12),8,10-trien-19-yl benzoic acid	Generator

Chemical Formula

C₄₁H₄₇NO₁₇

Average Mass

825.8170 Da

Monoisotopic Mass

825.28440 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1CCC2=C(C=CC=N2)C(=O)OC[C@]2(C)O[C@@]34[C@H](O)[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(=O)C2=CC=CC=C2)[C@H](OC1=O)[C@]4(C)O

InChI Identifier

InChI=1S/C41H47NO17/c1-20-15-16-27-26(14-11-17-42-27)37(50)53-18-38(6)28-29(54-22(3)44)33(55-23(4)45)40(19-52-21(2)43)34(56-24(5)46)30(57-36(49)25-12-9-8-10-13-25)32(58-35(20)48)39(7,51)41(40,59-38)31(28)47/h8-14,17,20,28-34,47,51H,15-16,18-19H2,1-7H3/t20-,28-,29+,30-,31+,32-,33+,34+,38-,39-,40-,41+/m0/s1

InChI Key

KFDGOKBQZFYGJQ-VLESRJFZSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Tripterygium wilfordii	Plant	KNApSAcK

Chemical Taxonomy

Description

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
Sesquiterpenoid
Agarofuran
Benzoate ester
Pyridine carboxylic acid
Benzoic acid or derivatives
Benzoyl
Oxepane
Benzenoid
Pyridine
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
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	2.25	ALOGPS
logP	1.27	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.66	ChemAxon
pKa (Strongest Basic)	2.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	246.68 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	194.34 m³·mol⁻¹	ChemAxon
Polarizability	79.68 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

162854759

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for ((8alpha)-8-(Acetyloxy)-O2-benzoyl-O2,O6-dideacetyl-8-deoxoevonimine (NP0059640)

MOL for NP0059640 (((8alpha)-8-(Acetyloxy)-O2-benzoyl-O2,O6-dideacetyl-8-deoxoevonimine)

3D MOL for NP0059640 (((8alpha)-8-(Acetyloxy)-O2-benzoyl-O2,O6-dideacetyl-8-deoxoevonimine)

3D SDF for NP0059640 (((8alpha)-8-(Acetyloxy)-O2-benzoyl-O2,O6-dideacetyl-8-deoxoevonimine)

3D-SDF for NP0059640 (((8alpha)-8-(Acetyloxy)-O2-benzoyl-O2,O6-dideacetyl-8-deoxoevonimine)

PDB for NP0059640 (((8alpha)-8-(Acetyloxy)-O2-benzoyl-O2,O6-dideacetyl-8-deoxoevonimine)

3D PDB for NP0059640 (((8alpha)-8-(Acetyloxy)-O2-benzoyl-O2,O6-dideacetyl-8-deoxoevonimine)

SMILES for NP0059640 (((8alpha)-8-(Acetyloxy)-O2-benzoyl-O2,O6-dideacetyl-8-deoxoevonimine)

INCHI for NP0059640 (((8alpha)-8-(Acetyloxy)-O2-benzoyl-O2,O6-dideacetyl-8-deoxoevonimine)

Structure for NP0059640 (((8alpha)-8-(Acetyloxy)-O2-benzoyl-O2,O6-dideacetyl-8-deoxoevonimine)

3D Structure for NP0059640 (((8alpha)-8-(Acetyloxy)-O2-benzoyl-O2,O6-dideacetyl-8-deoxoevonimine)