NP-MRD: Showing NP-Card for Wilfordinine J (NP0080943)

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Record Information

Version

2.0

Created at

2022-04-29 01:54:51 UTC

Updated at

2022-04-29 01:54:51 UTC

NP-MRD ID

NP0080943

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Wilfordinine J

Description

[(1S,3R,13S,14S,17R,18S,19S,20R,21R,22R,23R,24S,25R)-18,21,22,24-tetrakis(acetyloxy)-19,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7,9,11-trien-20-yl]methyl acetate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Wilfordinine J is found in Tripterygium wilfordii . Based on a literature review very few articles have been published on [(1S,3R,13S,14S,17R,18S,19S,20R,21R,22R,23R,24S,25R)-18,21,22,24-tetrakis(acetyloxy)-19,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7,9,11-trien-20-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203542D          

 54 58  0  0  1  0            999 V2000
    0.3289   -1.5511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0981   -0.7835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4640   -0.0380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3094   -0.0173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6608   -0.8338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1514   -1.6089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9319   -2.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -0.9445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0134   -0.2610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6609    0.5147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9781    0.2334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4695   -0.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450   -0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1295    0.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7969   -1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    1.2188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3468    0.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    1.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    0.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9758    1.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268   -0.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236   -1.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191   -1.7033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.7111   -1.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9725   -1.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5085   -1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -0.5727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173   -0.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    2.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2424   -3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528   -1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -2.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823   -2.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839   -2.9617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742   -3.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718    0.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302    0.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801   -1.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -1.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099   -2.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603   -1.2426    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
  4 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  2 28  1  1  0  0  0
 25 29  1  6  0  0  0
 24 30  1  1  0  0  0
 23 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 22 34  1  0  0  0  0
 16 35  1  6  0  0  0
  9 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  8 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
  5 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
  3 49  1  1  0  0  0
  3 50  1  0  0  0  0
  1 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END

     RDKit          3D

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 49 51  2  0
 47 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 42 41  1  0
 41 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 35  1  0
 35 34  1  6
 34 32  1  0
 32 33  1  6
 32 31  1  0
 31 30  1  0
 30 28  1  0
 28 29  2  0
 28 27  1  0
 27 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 35 52  1  0
 52 53  1  0
 52 54  1  1
 22 20  1  0
 52 14  1  0
 35  6  1  0
 26 27  1  0
 32 41  1  0
 21 72  1  0
 21 73  1  0
 21 74  1  0
 20 71  1  1
 18 67  1  6
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 19 69  1  0
 19 70  1  0
 14 66  1  6
  9 62  1  1
 12 63  1  0
 12 64  1  0
 12 65  1  0
  7 60  1  1
  8 61  1  0
  5 58  1  0
  5 59  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
 47 92  1  1
 50 93  1  0
 50 94  1  0
 50 95  1  0
 42 88  1  6
 45 89  1  0
 45 90  1  0
 45 91  1  0
 41 87  1  1
 36 83  1  1
 39 84  1  0
 39 85  1  0
 39 86  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 31 78  1  0
 31 79  1  0
 23 75  1  0
 24 76  1  0
 26 77  1  0
 53 96  1  0
 53 97  1  0
 53 98  1  0
 54 99  1  0
M  END


  Mrv1652304292203542D          

 54 58  0  0  1  0            999 V2000
    0.3289   -1.5511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0981   -0.7835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4640   -0.0380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3094   -0.0173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6608   -0.8338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1514   -1.6089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9319   -2.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -0.9445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0134   -0.2610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6609    0.5147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9781    0.2334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4695   -0.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450   -0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1295    0.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7969   -1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    1.2188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3468    0.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    1.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    0.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9758    1.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268   -0.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236   -1.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191   -1.7033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6611   -1.9285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7111   -1.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392   -2.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725   -1.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -2.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758   -2.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7144   -1.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5085   -1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -0.5727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173   -0.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    2.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409   -0.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717    1.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6532    0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129   -2.3384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261   -3.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181   -4.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424   -3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528   -1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -2.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823   -2.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839   -2.9617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742   -3.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718    0.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302    0.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801   -1.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -1.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099   -2.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603   -1.2426    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
  4 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  2 28  1  1  0  0  0
 25 29  1  6  0  0  0
 24 30  1  1  0  0  0
 23 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 22 34  1  0  0  0  0
 16 35  1  6  0  0  0
  9 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  8 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
  5 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
  3 49  1  1  0  0  0
  3 50  1  0  0  0  0
  1 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0080943

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H](C)C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](O)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4[C@H](OC(C)=O)[C@]3(O[C@@]4(C)COC(=O)C3=C1C=CN=C3)[C@]2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-29-26(50-19(5)40)27(43)35(14-47-17(3)38)30(52-21(7)42)25(49-18(4)39)24-28(51-20(6)41)36(35,34(29,9)46)54-33(24,8)13-48-32(45)23-12-37-11-10-22(15)23/h10-12,15-16,24-30,43,46H,13-14H2,1-9H3/t15-,16-,24+,25+,26-,27+,28-,29+,30-,33-,34+,35+,36-/m0/s1

> <INCHI_KEY>
HVIXLNKRVQWIFN-LURGVRGDSA-N

> <FORMULA>
C36H45NO17

> <MOLECULAR_WEIGHT>
763.746

> <EXACT_MASS>
763.268748993

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
73.95413070582109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,3R,13S,14S,17R,18S,19S,20R,21R,22R,23R,24S,25R)-18,21,22,24-tetrakis(acetyloxy)-19,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7(12),8,10-trien-20-yl]methyl acetate

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
-0.813987458999999

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.486755534403219

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.647804465258304

> <JCHEM_PKA_STRONGEST_BASIC>
3.179110538232907

> <JCHEM_POLAR_SURFACE_AREA>
246.67999999999992

> <JCHEM_REFRACTIVITY>
174.043

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,3R,13S,14S,17R,18S,19S,20R,21R,22R,23R,24S,25R)-18,21,22,24-tetrakis(acetyloxy)-19,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7(12),8,10-trien-20-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       0.614  -2.895   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.183  -1.462   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.866  -0.071   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.444  -0.032   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.100  -1.556   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.149  -3.003   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.891  -4.988   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.708  -1.763   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.625  -0.487   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.967   0.961   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.692   0.436   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.906  -0.033   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.027  -1.348   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.624   0.216   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.921  -2.701   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.060   2.275   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.514   1.663   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.509   3.008   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.051   2.567   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.860   1.184   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.304   2.328   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.077  -0.412   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.697  -1.905   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.569  -3.180   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.967  -3.600   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.194  -3.093   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.567  -3.909   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.815  -1.976   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.497  -5.350   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.593  -4.884   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.800  -2.979   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.283  -2.562   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      10.662  -1.069   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       9.366  -0.095   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.436   3.793   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.342  -0.853   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.711   0.653   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.183   2.409   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.538   0.389   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.606  -4.014   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.444  -5.746   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.091  -7.441   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.859  -6.238   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.020  -2.822   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.797  -2.677   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.703  -4.599   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.585  -5.080   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.932  -6.315   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.113   1.412   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.798   0.086   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.062  -3.393   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.715  -3.524   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.744  -4.770   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.759  -2.335   0.000  0.00  0.00           C+0
CONECT    1    2    6   51                                                  
CONECT    2    1    3   28                                                  
CONECT    3    2    4   49   50                                             
CONECT    4    3    5   11   17                                             
CONECT    5    4    6    8   44                                             
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   40                                                  
CONECT    9    8   10   36                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10    4   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   10   17   18   35                                             
CONECT   17   16    4                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   34                                                  
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    2                                                       
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   22                                                       
CONECT   35   16                                                            
CONECT   36    9   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    8   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44    5   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    1   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Value	Source
[(1S,3R,13S,14S,17R,18S,19S,20R,21R,22R,23R,24S,25R)-18,21,22,24-Tetrakis(acetyloxy)-19,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0,.0,.0,]pentacosa-7,9,11-trien-20-yl]methyl acetic acid	Generator

Chemical Formula

C₃₆H₄₅NO₁₇

Average Mass

763.7460 Da

Monoisotopic Mass

763.26875 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H](C)C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](O)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4[C@H](OC(C)=O)[C@]3(O[C@@]4(C)COC(=O)C3=C1C=CN=C3)[C@]2(C)O

InChI Identifier

InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-29-26(50-19(5)40)27(43)35(14-47-17(3)38)30(52-21(7)42)25(49-18(4)39)24-28(51-20(6)41)36(35,34(29,9)46)54-33(24,8)13-48-32(45)23-12-37-11-10-22(15)23/h10-12,15-16,24-30,43,46H,13-14H2,1-9H3/t15-,16-,24+,25+,26-,27+,28-,29+,30-,33-,34+,35+,36-/m0/s1

InChI Key

HVIXLNKRVQWIFN-LURGVRGDSA-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
Pyridine carboxylic acid
Oxepane
Pyridine
Monosaccharide
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	1.62	ALOGPS
logP	-0.81	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.65	ChemAxon
pKa (Strongest Basic)	3.18	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	11	ChemAxon
Refractivity	174.04 m³·mol⁻¹	ChemAxon
Polarizability	73.95 Å³	ChemAxon
Number of Rings	5	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

162971507

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Wilfordinine J (NP0080943)

MOL for NP0080943 (Wilfordinine J)

3D MOL for NP0080943 (Wilfordinine J)

3D SDF for NP0080943 (Wilfordinine J)

3D-SDF for NP0080943 (Wilfordinine J)

PDB for NP0080943 (Wilfordinine J)

3D PDB for NP0080943 (Wilfordinine J)

SMILES for NP0080943 (Wilfordinine J)

INCHI for NP0080943 (Wilfordinine J)

Structure for NP0080943 (Wilfordinine J)

3D Structure for NP0080943 (Wilfordinine J)