NP-MRD: Showing NP-Card for 2-(2-{[(6e)-11-[(14e,18z)-4-carboxy-19-(6-carboxy-4-ethyl-6-methyl-3-oxohexyl)-12-hydroxy-11,13,15,17-tetramethyl-2,6-dioxo-1,7-dioxacycloicosa-14,18-dien-8-yl]-5-methylundec-6-en-2-yl]oxy}-2-oxoethyl)butanedioic acid (NP0250722)

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Record Information

Version

2.0

Created at

2022-09-07 13:38:33 UTC

Updated at

2022-09-07 13:38:34 UTC

NP-MRD ID

NP0250722

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(2-{[(6e)-11-[(14e,18z)-4-carboxy-19-(6-carboxy-4-ethyl-6-methyl-3-oxohexyl)-12-hydroxy-11,13,15,17-tetramethyl-2,6-dioxo-1,7-dioxacycloicosa-14,18-dien-8-yl]-5-methylundec-6-en-2-yl]oxy}-2-oxoethyl)butanedioic acid

Description

ACTINOPLANIC ACID A, also known as actinoplanate a, belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 2-(2-{[(6e)-11-[(14e,18z)-4-carboxy-19-(6-carboxy-4-ethyl-6-methyl-3-oxohexyl)-12-hydroxy-11,13,15,17-tetramethyl-2,6-dioxo-1,7-dioxacycloicosa-14,18-dien-8-yl]-5-methylundec-6-en-2-yl]oxy}-2-oxoethyl)butanedioic acid was first documented in 2018 (PMID: 30327433). Based on a literature review very few articles have been published on ACTINOPLANIC ACID A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072215382D          

 67 67  0  0  0  0            999 V2000
   -7.8592   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.0125    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 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
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 47 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 30 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 59 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 14 67  1  0  0  0  0
M  END

     RDKit          3D

147147  0  0  0  0  0  0  0  0999 V2000
   -9.5277    0.3844   -2.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1912    1.7281   -2.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2339    1.8127   -0.5277 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8973    3.0971   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9973    3.2703    1.3831 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7656    2.1720    2.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7332    3.4954    2.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3488    2.6305    2.9599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9010    4.5761    1.9086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8449    1.6568   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6280    0.6719    0.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7222    2.5382   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6206    1.9817   -1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9348    0.7989   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9575   -0.3107   -1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3164   -1.5563   -0.8284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4434   -2.5132   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974   -2.1685   -2.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3989   -2.9634   -1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336   -4.2183   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -2.5492   -1.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633   -1.3318   -2.5356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9680   -1.4763   -4.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852   -1.0713   -2.2171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1016   -1.5264   -0.9199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732    0.3672   -2.3027 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1636    0.9977    0.8167 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2052    0.2400    2.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525   -0.7999    2.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -2.1805    2.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7306   -2.9029    2.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2065   -3.3765    1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5804   -3.6743    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1464   -2.3032    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4258   -2.1657   -0.4295 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4121   -3.2526    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9701   -1.0452   -0.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4638   -0.2469   -2.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8821    1.9877   -1.6245 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2114    2.5045   -2.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5385    3.1062   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7701    3.1470   -0.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0125   -0.8988    2.9937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648    1.3416    2.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214    1.0930    3.1212 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.2984   -1.2342    3.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2031    1.6650   -2.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8606    0.9718   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2500    2.8034    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072215382D          

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M  END
> <DATABASE_ID>
NP0250722

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(CC(C)C(O)=O)C(=O)CC\C1=C\C(C)C\C(C)=C\C(C)C(O)C(C)CCC(CCCC\C=C\C(C)CCC(C)OC(=O)CC(CC(O)=O)C(O)=O)OC(=O)CC(CC(=O)OC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C51H80O16/c1-9-39(25-36(7)49(59)60)43(52)21-19-38-24-33(4)22-32(3)23-35(6)48(58)34(5)17-20-42(67-47(57)29-41(51(63)64)27-45(55)65-30-38)15-13-11-10-12-14-31(2)16-18-37(8)66-46(56)28-40(50(61)62)26-44(53)54/h12,14,23-24,31,33-37,39-42,48,58H,9-11,13,15-22,25-30H2,1-8H3,(H,53,54)(H,59,60)(H,61,62)(H,63,64)/b14-12+,32-23+,38-24-

> <INCHI_KEY>
ZJCPEIGQYKMZFE-PXQKRTIOSA-N

> <FORMULA>
C51H80O16

> <MOLECULAR_WEIGHT>
949.185

> <EXACT_MASS>
948.544636496

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
106.17662110681843

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{[(6E)-11-[(14E,18Z)-4-carboxy-19-(6-carboxy-4-ethyl-6-methyl-3-oxohexyl)-12-hydroxy-11,13,15,17-tetramethyl-2,6-dioxo-1,7-dioxacycloicosa-14,18-dien-8-yl]-5-methylundec-6-en-2-yl]oxy}-2-oxoethyl)butanedioic acid

> <JCHEM_LOGP>
8.549002331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
4.173625204073977

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.66872360266757

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7993857092380939

> <JCHEM_POLAR_SURFACE_AREA>
265.4

> <JCHEM_REFRACTIVITY>
250.98260000000025

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{[(6E)-11-[(14E,18Z)-4-carboxy-19-(6-carboxy-4-ethyl-6-methyl-3-oxohexyl)-12-hydroxy-11,13,15,17-tetramethyl-2,6-dioxo-1,7-dioxacycloicosa-14,18-dien-8-yl]-5-methylundec-6-en-2-yl]oxy}-2-oxoethyl)butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0     -14.670  19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.004  20.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.338  19.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -18.672  20.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -18.672  21.560   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -17.338  22.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.005  22.330   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -20.005  23.870   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0     -21.339  21.560   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -17.338  17.710   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -18.672  16.940   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -16.004  16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.004  15.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.670  14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.337  15.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.003  14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669  15.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.336  14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002  15.400   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668  14.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -8.002  12.320   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -9.336  10.010   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -10.669  12.320   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -12.003  10.010   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -13.337  10.780   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0     -14.670   8.470   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -12.003   8.470   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0     -14.670  10.010   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -16.004  10.780   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -17.338  10.010   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -16.004  12.320   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0     -14.670  13.090   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   67                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   55                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   47   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   30   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   63                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   59   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   14                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  134    0
END

View in JSmol

Synonyms

Value	Source
ACTINOPLANate a	Generator

Chemical Formula

C₅₁H₈₀O₁₆

Average Mass

949.1850 Da

Monoisotopic Mass

948.54464 Da

IUPAC Name

2-(2-{[(6E)-11-[(14E,18Z)-4-carboxy-19-(6-carboxy-4-ethyl-6-methyl-3-oxohexyl)-12-hydroxy-11,13,15,17-tetramethyl-2,6-dioxo-1,7-dioxacycloicosa-14,18-dien-8-yl]-5-methylundec-6-en-2-yl]oxy}-2-oxoethyl)butanedioic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(CC(C)C(O)=O)C(=O)CC\C1=C\C(C)C\C(C)=C\C(C)C(O)C(C)CCC(CCCC\C=C\C(C)CCC(C)OC(=O)CC(CC(O)=O)C(O)=O)OC(=O)CC(CC(=O)OC1)C(O)=O

InChI Identifier

InChI=1S/C51H80O16/c1-9-39(25-36(7)49(59)60)43(52)21-19-38-24-33(4)22-32(3)23-35(6)48(58)34(5)17-20-42(67-47(57)29-41(51(63)64)27-45(55)65-30-38)15-13-11-10-12-14-31(2)16-18-37(8)66-46(56)28-40(50(61)62)26-44(53)54/h12,14,23-24,31,33-37,39-42,48,58H,9-11,13,15-22,25-30H2,1-8H3,(H,53,54)(H,59,60)(H,61,62)(H,63,64)/b14-12+,32-23+,38-24-

InChI Key

ZJCPEIGQYKMZFE-PXQKRTIOSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Fatty acid ester
Fatty acyl
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	8.55	ChemAxon
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	-0.8	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	265.4 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	250.98 m³·mol⁻¹	ChemAxon
Polarizability	106.18 Å³	ChemAxon
Number of Rings	1	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10290501

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10102380

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mrak P, Krastel P, Pivk Lukancic P, Tao J, Pistorius D, Moore CM: Discovery of the actinoplanic acid pathway in Streptomyces rapamycinicus reveals a genetically conserved synergism with rapamycin. J Biol Chem. 2018 Dec 28;293(52):19982-19995. doi: 10.1074/jbc.RA118.005314. Epub 2018 Oct 16. [PubMed:30327433 ]
LOTUS database [Link]

Showing NP-Card for 2-(2-{[(6e)-11-[(14e,18z)-4-carboxy-19-(6-carboxy-4-ethyl-6-methyl-3-oxohexyl)-12-hydroxy-11,13,15,17-tetramethyl-2,6-dioxo-1,7-dioxacycloicosa-14,18-dien-8-yl]-5-methylundec-6-en-2-yl]oxy}-2-oxoethyl)butanedioic acid (NP0250722)

MOL for NP0250722 (2-(2-{[(6e)-11-[(14e,18z)-4-carboxy-19-(6-carboxy-4-ethyl-6-methyl-3-oxohexyl)-12-hydroxy-11,13,15,17-tetramethyl-2,6-dioxo-1,7-dioxacycloicosa-14,18-dien-8-yl]-5-methylundec-6-en-2-yl]oxy}-2-oxoethyl)butanedioic acid)

3D MOL for NP0250722 (2-(2-{[(6e)-11-[(14e,18z)-4-carboxy-19-(6-carboxy-4-ethyl-6-methyl-3-oxohexyl)-12-hydroxy-11,13,15,17-tetramethyl-2,6-dioxo-1,7-dioxacycloicosa-14,18-dien-8-yl]-5-methylundec-6-en-2-yl]oxy}-2-oxoethyl)butanedioic acid)

3D SDF for NP0250722 (2-(2-{[(6e)-11-[(14e,18z)-4-carboxy-19-(6-carboxy-4-ethyl-6-methyl-3-oxohexyl)-12-hydroxy-11,13,15,17-tetramethyl-2,6-dioxo-1,7-dioxacycloicosa-14,18-dien-8-yl]-5-methylundec-6-en-2-yl]oxy}-2-oxoethyl)butanedioic acid)

3D-SDF for NP0250722 (2-(2-{[(6e)-11-[(14e,18z)-4-carboxy-19-(6-carboxy-4-ethyl-6-methyl-3-oxohexyl)-12-hydroxy-11,13,15,17-tetramethyl-2,6-dioxo-1,7-dioxacycloicosa-14,18-dien-8-yl]-5-methylundec-6-en-2-yl]oxy}-2-oxoethyl)butanedioic acid)

PDB for NP0250722 (2-(2-{[(6e)-11-[(14e,18z)-4-carboxy-19-(6-carboxy-4-ethyl-6-methyl-3-oxohexyl)-12-hydroxy-11,13,15,17-tetramethyl-2,6-dioxo-1,7-dioxacycloicosa-14,18-dien-8-yl]-5-methylundec-6-en-2-yl]oxy}-2-oxoethyl)butanedioic acid)

3D PDB for NP0250722 (2-(2-{[(6e)-11-[(14e,18z)-4-carboxy-19-(6-carboxy-4-ethyl-6-methyl-3-oxohexyl)-12-hydroxy-11,13,15,17-tetramethyl-2,6-dioxo-1,7-dioxacycloicosa-14,18-dien-8-yl]-5-methylundec-6-en-2-yl]oxy}-2-oxoethyl)butanedioic acid)

SMILES for NP0250722 (2-(2-{[(6e)-11-[(14e,18z)-4-carboxy-19-(6-carboxy-4-ethyl-6-methyl-3-oxohexyl)-12-hydroxy-11,13,15,17-tetramethyl-2,6-dioxo-1,7-dioxacycloicosa-14,18-dien-8-yl]-5-methylundec-6-en-2-yl]oxy}-2-oxoethyl)butanedioic acid)

INCHI for NP0250722 (2-(2-{[(6e)-11-[(14e,18z)-4-carboxy-19-(6-carboxy-4-ethyl-6-methyl-3-oxohexyl)-12-hydroxy-11,13,15,17-tetramethyl-2,6-dioxo-1,7-dioxacycloicosa-14,18-dien-8-yl]-5-methylundec-6-en-2-yl]oxy}-2-oxoethyl)butanedioic acid)

Structure for NP0250722 (2-(2-{[(6e)-11-[(14e,18z)-4-carboxy-19-(6-carboxy-4-ethyl-6-methyl-3-oxohexyl)-12-hydroxy-11,13,15,17-tetramethyl-2,6-dioxo-1,7-dioxacycloicosa-14,18-dien-8-yl]-5-methylundec-6-en-2-yl]oxy}-2-oxoethyl)butanedioic acid)

3D Structure for NP0250722 (2-(2-{[(6e)-11-[(14e,18z)-4-carboxy-19-(6-carboxy-4-ethyl-6-methyl-3-oxohexyl)-12-hydroxy-11,13,15,17-tetramethyl-2,6-dioxo-1,7-dioxacycloicosa-14,18-dien-8-yl]-5-methylundec-6-en-2-yl]oxy}-2-oxoethyl)butanedioic acid)