NP-MRD: Showing NP-Card for Persicamidine E (NP0333159)

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Record Information

Version

1.0

Created at

2024-05-11 19:49:30 UTC

Updated at

2024-05-13 01:16:30 UTC

NP-MRD ID

NP0333159

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Persicamidine E

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01232322252D          

 56 64  0  0  1  0            999 V2000
   11.5500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125    0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7250    0.2211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5500    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125   -0.4934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7250   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750    0.2211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2500    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6127    2.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7560    3.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6942    3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    2.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6000    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9500    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1250    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0625    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.0789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4125    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.0789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8875    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1875    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    0.9355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6000    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  1  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  6  0  0  0
 18 14  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 21  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 31 30  1  6  0  0  0
 32 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 38 42  2  0  0  0  0
 43 42  1  0  0  0  0
 43 35  1  0  0  0  0
 43 44  1  1  0  0  0
 45 43  1  0  0  0  0
 45 46  1  1  0  0  0
 47 45  1  0  0  0  0
 32 47  1  0  0  0  0
 47 48  1  6  0  0  0
 32 48  1  6  0  0  0
 31 49  1  0  0  0  0
 49 26  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  1  0  0  0  0
 33 51  1  0  0  0  0
 51 52  2  0  0  0  0
 53 18  1  0  0  0  0
 23 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
 55 12  1  0  0  0  0
 55 56  1  1  0  0  0
M  END


  Mrv2104 01232322252D          

 56 64  0  0  1  0            999 V2000
   11.5500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125    0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7250    0.2211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5500    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125   -0.4934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7250   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750    0.2211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2500    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6127    2.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7560    3.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6942    3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    2.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6000    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9500    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1250    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0625    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.0789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4125    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.0789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8875    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1875    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    0.9355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6000    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  1  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  6  0  0  0
 18 14  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 21  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 31 30  1  6  0  0  0
 32 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 38 42  2  0  0  0  0
 43 42  1  0  0  0  0
 43 35  1  0  0  0  0
 43 44  1  1  0  0  0
 45 43  1  0  0  0  0
 45 46  1  1  0  0  0
 47 45  1  0  0  0  0
 32 47  1  0  0  0  0
 47 48  1  6  0  0  0
 32 48  1  6  0  0  0
 31 49  1  0  0  0  0
 49 26  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  1  0  0  0  0
 33 51  1  0  0  0  0
 51 52  2  0  0  0  0
 53 18  1  0  0  0  0
 23 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
 55 12  1  0  0  0  0
 55 56  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0333159

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCNC1=N[C@]2(C)[C@@H](O)[C@@H]3O[C@@]33[C@@H]4CC[C@@H]5[C@](C)(CC[C@H]6[C@@]5(C)CC[C@H]5[C@@](C)(CO)C[C@H](O[C@H]7C[C@@H](OC)[C@H](O)[C@@H](C)O7)[C@@H](O)[C@]65C)[C@H]4CC(=O)[C@]3(C)C2=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C44H68N2O10/c1-10-45-37-46-43(8)30(20-53-37)42(7)31(48)17-24-23(44(42)36(56-44)35(43)51)11-12-28-39(24,4)15-14-29-40(28,5)16-13-27-38(3,21-47)19-26(34(50)41(27,29)6)55-32-18-25(52-9)33(49)22(2)54-32/h20,22-29,32-36,47,49-51H,10-19,21H2,1-9H3,(H,45,46)/t22-,23-,24+,25-,26+,27+,28-,29+,32+,33-,34-,35+,36+,38-,39-,40+,41+,42+,43+,44+/m1/s1

> <INCHI_KEY>
VPXWQPAJKSHMRC-YJMNUTLMSA-N

> <FORMULA>
C44H68N2O10

> <MOLECULAR_WEIGHT>
785.032

> <EXACT_MASS>
784.487396398

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
90.1431324299256

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,6R,7S,8S,10S,11S,14S,15R,18R,19R,21S,22R,23S,29R)-25-(ethylamino)-7,22-dihydroxy-8-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-10-(hydroxymethyl)-2,6,10,14,23,29-hexamethyl-20,26-dioxa-24-azaoctacyclo[16.13.0.0^{2,15}.0^{5,14}.0^{6,11}.0^{19,21}.0^{19,29}.0^{23,28}]hentriaconta-24,27-dien-30-one

> <JCHEM_LOGP>
3.649788904666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.296589584002113

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.75145999236034

> <JCHEM_PKA_STRONGEST_BASIC>
5.498754883030896

> <JCHEM_POLAR_SURFACE_AREA>
171.82999999999998

> <JCHEM_REFRACTIVITY>
205.71850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,6R,7S,8S,10S,11S,14S,15R,18R,19R,21S,22R,23S,29R)-25-(ethylamino)-7,22-dihydroxy-8-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-10-(hydroxymethyl)-2,6,10,14,23,29-hexamethyl-20,26-dioxa-24-azaoctacyclo[16.13.0.0^{2,15}.0^{5,14}.0^{6,11}.0^{19,21}.0^{19,29}.0^{23,28}]hentriaconta-24,27-dien-30-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JAN-23         0                                  
HETATM    1  C   UNK     0      21.560   3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      20.020   3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      19.250   1.746   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.020   0.413   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      21.560   0.413   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      19.250  -0.921   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.020  -2.255   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      17.710  -0.921   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      17.710   1.746   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.940   0.413   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      15.400   0.413   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.630   1.746   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.400   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.630   4.414   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.077   4.940   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.345   6.457   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      14.363   5.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.090   4.414   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.320   5.747   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.780   5.747   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.010   4.414   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.240   5.747   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.780   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.010   1.746   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.470   1.746   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.700   3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.930   1.746   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.470   4.414   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.700   5.747   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.160   5.747   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.390   4.414   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.850   4.414   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.080   3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.310   1.746   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.540   3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.770   1.746   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.770   1.746   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.540   3.080   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      -3.080   3.080   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      -3.850   4.414   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.390   4.414   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      -0.770   4.414   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       0.770   4.414   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.000   5.747   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.540   5.747   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.770   7.081   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.080   5.747   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.620   5.747   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.160   3.080   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.390   1.746   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.850   1.746   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.080   0.413   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      12.320   3.080   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.550   1.746   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.090   1.746   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      12.320   0.413   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   10                                                       
CONECT    9    3   10                                                       
CONECT   10    9    8   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   55                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17   18                                             
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14                                                            
CONECT   18   14   19   53                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   28                                             
CONECT   22   21                                                            
CONECT   23   21   24   53                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   49                                             
CONECT   27   26                                                            
CONECT   28   26   21   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   49                                                  
CONECT   32   31   33   47   48                                             
CONECT   33   32   34   35   51                                             
CONECT   34   33                                                            
CONECT   35   33   36   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   38   43                                                       
CONECT   43   42   35   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   32   48                                                  
CONECT   48   47   32                                                       
CONECT   49   31   26   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   33   52                                                  
CONECT   52   51                                                            
CONECT   53   18   23   54   55                                             
CONECT   54   53                                                            
CONECT   55   53   12   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₆₈N₂O₁₀

Average Mass

785.0320 Da

Monoisotopic Mass

784.48740 Da

IUPAC Name

(1S,2R,5S,6R,7S,8S,10S,11S,14S,15R,18R,19R,21S,22R,23S,29R)-25-(ethylamino)-7,22-dihydroxy-8-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-10-(hydroxymethyl)-2,6,10,14,23,29-hexamethyl-20,26-dioxa-24-azaoctacyclo[16.13.0.0^{2,15}.0^{5,14}.0^{6,11}.0^{19,21}.0^{19,29}.0^{23,28}]hentriaconta-24,27-dien-30-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CCNC1=N[C@]2(C)[C@@H](O)[C@@H]3O[C@@]33[C@@H]4CC[C@@H]5[C@](C)(CC[C@H]6[C@@]5(C)CC[C@H]5[C@@](C)(CO)C[C@H](O[C@H]7C[C@@H](OC)[C@H](O)[C@@H](C)O7)[C@@H](O)[C@]65C)[C@H]4CC(=O)[C@]3(C)C2=CO1

InChI Identifier

InChI=1S/C44H68N2O10/c1-10-45-37-46-43(8)30(20-53-37)42(7)31(48)17-24-23(44(42)36(56-44)35(43)51)11-12-28-39(24,4)15-14-29-40(28,5)16-13-27-38(3,21-47)19-26(34(50)41(27,29)6)55-32-18-25(52-9)33(49)22(2)54-32/h20,22-29,32-36,47,49-51H,10-19,21H2,1-9H3,(H,45,46)/t22-,23-,24+,25-,26+,27+,28-,29+,32+,33-,34-,35+,36+,38-,39-,40+,41+,42+,43+,44+/m1/s1

InChI Key

VPXWQPAJKSHMRC-YJMNUTLMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2024-05-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2024-05-11	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2024-05-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2024-05-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2024-05-11	View Spectrum
MLEV NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2024-05-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2024-05-11	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
persicum		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.65	ChemAxon
pKa (Strongest Acidic)	12.75	ChemAxon
pKa (Strongest Basic)	5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	171.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	205.72 m³·mol⁻¹	ChemAxon
Polarizability	90.14 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Keller L, Oueis E, Kaur A, Safaei N, Kirsch SH, Gunesch AP, Haid S, Rand U, Cicin-Sain L, Fu C, Wink J, Pietschmann T, Muller R: Persicamidines-Unprecedented Sesquarterpenoids with Potent Antiviral Bioactivity against Coronaviruses. Angew Chem Int Ed Engl. 2023 Feb 1;62(6):e202214595. doi: 10.1002/anie.202214595. Epub 2023 Jan 4. [PubMed:36422061 ]

Showing NP-Card for Persicamidine E (NP0333159)

MOL for NP0333159 (Persicamidine E)

3D MOL for NP0333159 (Persicamidine E)

3D SDF for NP0333159 (Persicamidine E)

3D-SDF for NP0333159 (Persicamidine E)

PDB for NP0333159 (Persicamidine E)

3D PDB for NP0333159 (Persicamidine E)

SMILES for NP0333159 (Persicamidine E)

INCHI for NP0333159 (Persicamidine E)

Structure for NP0333159 (Persicamidine E)

3D Structure for NP0333159 (Persicamidine E)