NP-MRD: Showing NP-Card for gukulenin D (NP0043647)

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Record Information

Version

1.0

Created at

2021-06-21 00:59:41 UTC

Updated at

2021-06-30 00:19:27 UTC

NP-MRD ID

NP0043647

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gukulenin D

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2419838 belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. gukulenin D is found in Phorbas gukhulensis. It was first documented in 2013 (Jeon, J. -E., et al.). Based on a literature review very few articles have been published on CHEMBL2419838.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102593D          

110115  0  0  0  0            999 V2000
   -2.0867   -5.6813   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -4.1804   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044   -3.5079   -0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869   -3.6555   -2.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180   -2.2485   -2.3346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8672   -1.9008   -3.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984   -1.3232   -1.1103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4782   -1.7938   -0.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713    0.2036   -1.4048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6362    0.3824   -2.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049    0.8647   -2.0040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0601    2.2653   -1.3926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3215    2.5086   -0.5639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2620    3.6415    0.4932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9729    3.7397    1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3423    0.1331    2.2605 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7403    1.1700    1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9505    3.5612    1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294    4.7821    1.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280    3.5718   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    4.5048   -1.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6230    1.2287   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3979   -1.2429   -1.6514 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8644   -2.5734   -1.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7591   -2.1533   -1.9499 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7739   -1.3632   -1.1437 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.4884    1.8689   -2.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7754    0.4945   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5702   -0.0384   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

110115  0  0  0  0  0  0  0  0999 V2000
   -2.0867   -5.6813   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212102593D          

110115  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0043647

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C3C(=C(C1=O)C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(O[H])[C@]3([H])O[C@](O[H])(C1=C([H])C(=C(C(=O)C(O[H])=C1[H])C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])N([H])C(=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H57NO10/c1-18(2)25-10-12-40(8,38(50)39(51)43-22(7)44)32(25)27-15-24(16-29(46)34(47)20(27)5)42(52)17-23-14-28(45)35(48)21(6)30-31(23)36(53-42)37(49)41(9)13-11-26(19(3)4)33(30)41/h14-16,18-19,25-26,32-33,36-39,49-52H,10-13,17H2,1-9H3,(H,43,44)(H,45,48)(H,46,47)/t25-,26-,32-,33-,36-,37+,38+,39-,40-,41-,42+/m1/s1

> <INCHI_KEY>
YCFYADCPFFAXDP-SHDREKDXSA-N

> <FORMULA>
C42H57NO10

> <MOLECULAR_WEIGHT>
735.915

> <EXACT_MASS>
735.398247039

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
78.9719820348592

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1R,2R)-1,2-dihydroxy-2-[(1R,2R,3R)-2-{4-hydroxy-2-methyl-3-oxo-6-[(1R,3S,11R,12R,15R,16R)-3,7,16-trihydroxy-9,15-dimethyl-8-oxo-12-(propan-2-yl)-2-oxatetracyclo[8.6.1.0^{5,17}.0^{11,15}]heptadeca-5(17),6,9-trien-3-yl]cyclohepta-1,4,6-trien-1-yl}-1-methyl-3-(propan-2-yl)cyclopentyl]ethyl]acetamide

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
3.580129081999998

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.831629537709606

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.193235062344998

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2811448909349914

> <JCHEM_POLAR_SURFACE_AREA>
193.84999999999997

> <JCHEM_REFRACTIVITY>
203.47490000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R,2R)-1,2-dihydroxy-2-[(1R,2R,3R)-2-{4-hydroxy-2-methyl-3-oxo-6-[(1R,3S,11R,12R,15R,16R)-3,7,16-trihydroxy-12-isopropyl-9,15-dimethyl-8-oxo-2-oxatetracyclo[8.6.1.0^{5,17}.0^{11,15}]heptadeca-5(17),6,9-trien-3-yl]cyclohepta-1,4,6-trien-1-yl}-3-isopropyl-1-methylcyclopentyl]ethyl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

110115  0  0  0  0  0  0  0  0999 V2000
   -2.0867   -5.6813   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -4.1804   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044   -3.5079   -0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869   -3.6555   -2.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180   -2.2485   -2.3346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8672   -1.9008   -3.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984   -1.3232   -1.1103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4782   -1.7938   -0.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713    0.2036   -1.4048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6362    0.3824   -2.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049    0.8647   -2.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601    2.2653   -1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215    2.5086   -0.5639 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.9775    0.2068    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2546   -0.8493    1.7824 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5592   -2.1554    2.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423    0.1331    2.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    1.1700    1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062    2.4238    1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505    3.5612    1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294    4.7821    1.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280    3.5718   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    4.5048   -1.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423    2.5668   -1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627    3.2824   -2.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230    1.2287   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321    0.6528   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992   -0.8260   -0.1877 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2804   -0.9831    0.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979   -1.2429   -1.6514 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8644   -2.5734   -1.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034   -1.1237   -2.4273 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4228   -1.3666   -3.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591   -2.1533   -1.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -1.3632   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499   -0.0327   -1.8898 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7333    1.0532   -1.2125 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4884    1.8689   -2.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7754    0.4945   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    0.2949   -2.1991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4861   -0.7916    3.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811   -0.5411    4.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738   -0.9952    5.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091    0.3463    3.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3183    0.9131    4.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503    0.5757    2.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6359    0.8228    2.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846   -6.0505   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9658   -5.9774   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -6.1250   -1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4125   -4.2904   -2.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1047   -2.2469   -2.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   -1.4440   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2341   -2.6526   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278    1.4324   -2.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5702   -0.0384   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164   -0.1085   -3.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518    0.9289   -3.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1505    2.2959   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0971    3.5011    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6648    2.5701    2.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    5.4396    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9995    4.0111   -2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -1.5159    0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398   -0.5992   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793   -2.6885   -0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761   -0.6604   -4.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -1.2400   -4.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475   -2.3804   -4.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421   -2.9750   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -2.6130   -2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7341   -1.8884   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -1.2270   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3152   -0.2607   -2.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1142    1.7432   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9880    2.7288   -1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8271    2.2459   -3.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2562    1.2600   -2.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    1.3015    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    0.0053    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4407   -0.2252   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    0.7882   -3.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337   -1.3594    4.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262   -0.4947    5.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1805    0.5029    3.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0694    0.2419    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8406    1.8872    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
 50 52  1  0
 52 18  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 52 53  1  0
 18 17  1  0
 13 14  1  0
 13 17  1  0
 42 46  1  0
 32 33  1  0
 34 35  1  0
 33 24  2  0
 17  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 24 23  1  0
  9  7  1  1
 23 21  1  0
 50 51  2  0
 21 35  1  0
 48 49  1  0
 38 36  1  0
 38 39  1  6
 42 43  1  0
 42 97  1  6
 32 30  2  0
 46105  1  6
 43 44  1  0
 30 31  1  0
 46 32  1  0
 36 37  1  0
 43 45  1  0
 21 22  1  1
 24 25  1  0
 34 87  1  1
 28 29  2  0
 14 15  1  0
 34 36  1  0
 26 27  1  0
 14 16  1  0
 30 28  1  0
 13 69  1  6
 21 20  1  0
  9 10  1  0
 46 38  1  0
  7  5  1  0
 20 47  1  0
  5  4  1  0
 25 26  2  0
  5  6  1  0
 47 48  2  0
  7  8  1  0
 28 26  1  0
  4  2  1  0
 20 19  2  0
  2  3  2  0
 34 33  1  0
  2  1  1  0
 48 50  1  0
  5 58  1  6
 19 18  1  0
 17 77  1  1
 36 88  1  6
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 25 82  1  0
 23 80  1  0
 23 81  1  0
 43 98  1  1
 44 99  1  0
 44100  1  0
 44101  1  0
 45102  1  0
 45103  1  0
 45104  1  0
 27 83  1  0
 47106  1  0
 19 78  1  0
 14 70  1  1
 11 65  1  0
 11 66  1  0
 12 67  1  0
 12 68  1  0
  7 60  1  1
 49107  1  0
 39 90  1  0
 39 91  1  0
 39 92  1  0
 31 84  1  0
 31 85  1  0
 31 86  1  0
 37 89  1  0
 22 79  1  0
 15 71  1  0
 15 72  1  0
 15 73  1  0
 53108  1  0
 53109  1  0
 53110  1  0
 16 74  1  0
 16 75  1  0
 16 76  1  0
 10 62  1  0
 10 63  1  0
 10 64  1  0
  4 57  1  0
  6 59  1  0
  8 61  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.087  -5.681  -0.982  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.033  -4.180  -1.072  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.304  -3.508  -0.349  0.00  0.00           O+0
HETATM    4  N   UNK     0      -2.887  -3.656  -2.008  0.00  0.00           N+0
HETATM    5  C   UNK     0      -3.018  -2.248  -2.335  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.867  -1.901  -3.068  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.298  -1.323  -1.110  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.478  -1.794  -0.433  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.471   0.204  -1.405  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.636   0.382  -2.422  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.205   0.865  -2.004  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.060   2.265  -1.393  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.321   2.509  -0.564  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.262   3.642   0.493  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.973   3.740   1.312  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.484   5.002  -0.191  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.784   1.086  -0.115  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.267   0.610   1.289  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.978   0.207   1.380  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.176  -0.418   2.276  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.255  -0.849   1.782  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.559  -2.155   2.268  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.342   0.133   2.260  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.740   1.170   1.186  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.806   2.424   1.673  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.950   3.561   1.002  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.929   4.782   1.654  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.928   3.572  -0.505  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.327   4.505  -1.012  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.642   2.567  -1.402  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.263   3.282  -2.583  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.623   1.229  -1.147  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.032   0.653  -0.049  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.599  -0.826  -0.188  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.280  -0.983   0.369  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.398  -1.243  -1.651  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.864  -2.573  -1.738  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.703  -1.124  -2.427  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.423  -1.367  -3.925  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.759  -2.153  -1.950  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.774  -1.363  -1.144  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.850  -0.033  -1.890  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.733   1.053  -1.212  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.488   1.869  -2.272  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.775   0.495  -0.233  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.335   0.295  -2.199  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.486  -0.792   3.536  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.581  -0.541   4.248  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.674  -0.995   5.558  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.709   0.346   3.761  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.318   0.913   4.654  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.150   0.576   2.319  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.636   0.823   2.189  0.00  0.00           C+0
HETATM   54  H   UNK     0      -1.185  -6.051  -0.486  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.966  -5.977  -0.403  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.142  -6.125  -1.980  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.413  -4.290  -2.594  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.874  -2.208  -3.016  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.105  -2.247  -2.566  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.464  -1.444  -0.423  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.234  -2.653  -0.043  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.828   1.432  -2.662  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.570  -0.038  -2.034  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.416  -0.109  -3.376  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.252   0.929  -3.097  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.308   0.290  -1.767  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.151   2.296  -0.786  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.946   3.024  -2.174  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.089   2.839  -1.278  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.097   3.501   1.190  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.115   3.997   0.683  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.064   4.529   2.067  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.743   2.821   1.849  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.494   5.812   0.547  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.695   5.215  -0.919  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.446   5.025  -0.713  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.876   1.145  -0.065  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.445   0.391   0.450  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.173  -2.704   1.929  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.254  -0.423   2.527  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.033   0.599   3.205  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.665   2.570   2.746  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.718   5.440   0.958  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.493   3.823  -3.146  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.766   2.647  -3.307  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.999   4.011  -2.227  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.281  -1.516   0.323  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.640  -0.599  -2.111  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.279  -2.688  -0.953  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.676  -0.660  -4.306  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.332  -1.240  -4.524  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.047  -2.380  -4.103  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.342  -2.975  -1.359  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.271  -2.613  -2.805  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.734  -1.888  -1.123  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.442  -1.227  -0.111  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.315  -0.261  -2.862  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.114   1.743  -0.634  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.988   2.729  -1.813  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.827   2.246  -3.053  0.00  0.00           H+0
HETATM  101  H   UNK     0       7.256   1.260  -2.763  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.398   1.302   0.170  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.297   0.005   0.621  0.00  0.00           H+0
HETATM  104  H   UNK     0       7.441  -0.225  -0.722  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.296   0.788  -3.174  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.734  -1.359   4.090  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.426  -0.495   5.942  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.181   0.503   3.085  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.069   0.242   1.369  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.841   1.887   2.040  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2   57                                                  
CONECT    5    7    4    6   58                                             
CONECT    6    5   59                                                       
CONECT    7    9    5    8   60                                             
CONECT    8    7   61                                                       
CONECT    9   17   11    7   10                                             
CONECT   10    9   62   63   64                                             
CONECT   11    9   12   65   66                                             
CONECT   12   11   13   67   68                                             
CONECT   13   14   17   12   69                                             
CONECT   14   13   15   16   70                                             
CONECT   15   14   71   72   73                                             
CONECT   16   14   74   75   76                                             
CONECT   17   18   13    9   77                                             
CONECT   18   52   17   19                                                  
CONECT   19   20   18   78                                                  
CONECT   20   21   47   19                                                  
CONECT   21   23   35   22   20                                             
CONECT   22   21   79                                                       
CONECT   23   24   21   80   81                                             
CONECT   24   33   23   25                                                  
CONECT   25   24   26   82                                                  
CONECT   26   27   25   28                                                  
CONECT   27   26   83                                                       
CONECT   28   29   30   26                                                  
CONECT   29   28                                                            
CONECT   30   32   31   28                                                  
CONECT   31   30   84   85   86                                             
CONECT   32   33   30   46                                                  
CONECT   33   32   24   34                                                  
CONECT   34   35   87   36   33                                             
CONECT   35   34   21                                                       
CONECT   36   38   37   34   88                                             
CONECT   37   36   89                                                       
CONECT   38   40   36   39   46                                             
CONECT   39   38   90   91   92                                             
CONECT   40   38   41   93   94                                             
CONECT   41   40   42   95   96                                             
CONECT   42   41   46   43   97                                             
CONECT   43   42   44   45   98                                             
CONECT   44   43   99  100  101                                             
CONECT   45   43  102  103  104                                             
CONECT   46   42  105   32   38                                             
CONECT   47   20   48  106                                                  
CONECT   48   49   47   50                                                  
CONECT   49   48  107                                                       
CONECT   50   52   51   48                                                  
CONECT   51   50                                                            
CONECT   52   50   18   53                                                  
CONECT   53   52  108  109  110                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    6                                                            
CONECT   60    7                                                            
CONECT   61    8                                                            
CONECT   62   10                                                            
CONECT   63   10                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   11                                                            
CONECT   67   12                                                            
CONECT   68   12                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   15                                                            
CONECT   72   15                                                            
CONECT   73   15                                                            
CONECT   74   16                                                            
CONECT   75   16                                                            
CONECT   76   16                                                            
CONECT   77   17                                                            
CONECT   78   19                                                            
CONECT   79   22                                                            
CONECT   80   23                                                            
CONECT   81   23                                                            
CONECT   82   25                                                            
CONECT   83   27                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   34                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   40                                                            
CONECT   94   40                                                            
CONECT   95   41                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   43                                                            
CONECT   99   44                                                            
CONECT  100   44                                                            
CONECT  101   44                                                            
CONECT  102   45                                                            
CONECT  103   45                                                            
CONECT  104   45                                                            
CONECT  105   46                                                            
CONECT  106   47                                                            
CONECT  107   49                                                            
CONECT  108   53                                                            
CONECT  109   53                                                            
CONECT  110   53                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  230    0
END

RDKit          3D

110115  0  0  0  0  0  0  0  0999 V2000
   -2.0867   -5.6813   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₇NO₁₀

Average Mass

735.9150 Da

Monoisotopic Mass

735.39825 Da

IUPAC Name

N-[(1R,2R)-1,2-dihydroxy-2-[(1R,2R,3R)-2-{4-hydroxy-2-methyl-3-oxo-6-[(1R,3S,11R,12R,15R,16R)-3,7,16-trihydroxy-9,15-dimethyl-8-oxo-12-(propan-2-yl)-2-oxatetracyclo[8.6.1.0^{5,17}.0^{11,15}]heptadeca-5(17),6,9-trien-3-yl]cyclohepta-1,4,6-trien-1-yl}-1-methyl-3-(propan-2-yl)cyclopentyl]ethyl]acetamide

Traditional Name

N-[(1R,2R)-1,2-dihydroxy-2-[(1R,2R,3R)-2-{4-hydroxy-2-methyl-3-oxo-6-[(1R,3S,11R,12R,15R,16R)-3,7,16-trihydroxy-12-isopropyl-9,15-dimethyl-8-oxo-2-oxatetracyclo[8.6.1.0^{5,17}.0^{11,15}]heptadeca-5(17),6,9-trien-3-yl]cyclohepta-1,4,6-trien-1-yl}-3-isopropyl-1-methylcyclopentyl]ethyl]acetamide

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C3C(=C(C1=O)C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(O[H])[C@]3([H])O[C@](O[H])(C1=C([H])C(=C(C(=O)C(O[H])=C1[H])C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])N([H])C(=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C42H57NO10/c1-18(2)25-10-12-40(8,38(50)39(51)43-22(7)44)32(25)27-15-24(16-29(46)34(47)20(27)5)42(52)17-23-14-28(45)35(48)21(6)30-31(23)36(53-42)37(49)41(9)13-11-26(19(3)4)33(30)41/h14-16,18-19,25-26,32-33,36-39,49-52H,10-13,17H2,1-9H3,(H,43,44)(H,45,48)(H,46,47)/t25-,26-,32-,33-,36-,37+,38+,39-,40-,41-,42+/m1/s1

InChI Key

YCFYADCPFFAXDP-SHDREKDXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phorbas gukhulensis	JEOL database	Jeon, J. -E., et al, J. Nat. Prod. 76, 1679 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Iridoids and derivatives

Alternative Parents

Substituents

Aromatic monoterpenoid
11-noriridane monoterpenoid
Tropolone
Tropone
Acetamide
Carboxamide group
Hemiacetal
Secondary alcohol
Secondary carboxylic acid amide
Cyclic ketone
Polyol
Alkanolamine
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	2.91	ALOGPS
logP	3.58	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	10.19	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	193.85 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	203.47 m³·mol⁻¹	ChemAxon
Polarizability	78.97 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

30820985

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73356789

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jeon, J. -E., et al. (2013). Jeon, J. -E., et al, J. Nat. Prod. 76, 1679 (2013). J. Nat. Prod..

Showing NP-Card for gukulenin D (NP0043647)

MOL for NP0043647 (gukulenin D)

3D MOL for NP0043647 (gukulenin D)

3D SDF for NP0043647 (gukulenin D)

3D-SDF for NP0043647 (gukulenin D)

PDB for NP0043647 (gukulenin D)

3D PDB for NP0043647 (gukulenin D)

SMILES for NP0043647 (gukulenin D)

INCHI for NP0043647 (gukulenin D)

Structure for NP0043647 (gukulenin D)

3D Structure for NP0043647 (gukulenin D)