NP-MRD: Showing NP-Card for Acremolide D (NP0007585)

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Record Information

Version

2.0

Created at

2020-12-09 04:25:37 UTC

Updated at

2021-07-15 16:57:59 UTC

NP-MRD ID

NP0007585

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Acremolide D

Provided By

NPAtlas

Description

Acremolide D is found in Acremonium and Acremonium sp. MST-MF588a. Based on a literature review very few articles have been published on ACREMOLIDE D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118413D          

 74 75  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  7 44  1  0
  7 45  1  0
  8 46  1  6
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  1
 11 51  1  0
 11 52  1  0
 12 53  1  6
 13 54  1  0
 14 55  1  6
 15 56  1  0
 15 57  1  0
 15 58  1  0
 18 59  1  0
 19 60  1  6
 20 61  1  1
 21 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  1
M  END


  Mrv1652306242118413D          

 74 75  0  0  0  0            999 V2000
    7.3387   -0.5120   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704   -0.1170    0.6862 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1125    0.0419    1.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8009    1.2406    0.3752 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0712    1.2558   -0.9380 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9183    0.2834   -0.9764 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9166    0.6249    0.1186 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7669   -0.3533    0.0291 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3422   -1.7039    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152   -0.0265    0.9526 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0063    1.3521    0.6281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5836    1.4944   -0.7141 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4111    1.8586   -1.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156    2.3961   -0.9700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1106    3.8236   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354    2.3009   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045    3.1594    0.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822    1.5336   -0.6462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222    0.0847   -0.4106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5620   -0.0814    0.5864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3242    0.5385    1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8696    0.3860   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2257   -0.4642    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654    0.4935    1.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -1.5615    0.2558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -2.1383   -0.6887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2545   -3.4525   -0.8914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0906   -3.8811    0.5693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0794   -2.5450    1.3129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6355   -2.1802    1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172   -3.1205    2.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -0.9922    1.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2161   -1.0624    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479   -1.1527   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7398    0.4018   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5709   -0.8714    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3279   -0.8495    2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1438    1.6198    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6465    1.9668    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8307    1.0160   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758    2.2608   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -0.7626   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621    0.3264   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201    0.5594    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568    1.6365   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -0.2427   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182   -2.0246   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133   -2.5101    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218   -1.6724    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    0.2760    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    1.6312    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716    2.0915    0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    0.4945   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673    1.7363   -2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    2.4078   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321    3.9009   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223    3.8485    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669    4.5850   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666    1.9807   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701   -0.4012   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6794   -1.1831    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3290    0.5467    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032   -0.1380    2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6292    0.2472    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8587    1.4378   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2314   -0.3055   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244   -1.7523   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130   -2.5529   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849   -4.0290   -1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -3.2188   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914   -4.4676    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7344   -2.6655    2.1370 H   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 10  1  0  0  0  0
 29 25  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  1  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  1  6  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 50  1  1  0  0  0
 11 51  1  0  0  0  0
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 15 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  6  0  0  0
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 21 62  1  0  0  0  0
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 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 26 68  1  0  0  0  0
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 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0007585

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)[C@@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H42N2O6/c1-14(2)21-23(30)26-12-8-11-18(26)24(31)32-20(13-19(28)17(5)22(29)25-21)15(3)9-6-7-10-16(4)27/h14-21,27-28H,6-13H2,1-5H3,(H,25,29)/t15-,16-,17+,18+,19+,20-,21-/m1/s1

> <INCHI_KEY>
JKARYSQDCYPQGG-AGASRBRESA-N

> <FORMULA>
C24H42N2O6

> <MOLECULAR_WEIGHT>
454.608

> <EXACT_MASS>
454.30428708

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.527654052606536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6S,9R,14aS)-5-hydroxy-3-[(2R,7R)-7-hydroxyoctan-2-yl]-6-methyl-9-(propan-2-yl)-dodecahydro-1H-pyrrolo[2,1-c]1-oxa-4,7-diazacyclododecane-1,7,10-trione

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.9828652943333336

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.838240181304666

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.500133018704085

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9799908069391708

> <JCHEM_POLAR_SURFACE_AREA>
116.17

> <JCHEM_REFRACTIVITY>
120.40089999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6S,9R,14aS)-5-hydroxy-3-[(2R,7R)-7-hydroxyoctan-2-yl]-9-isopropyl-6-methyl-decahydropyrrolo[2,1-c]1-oxa-4,7-diazacyclododecane-1,7,10-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 75  0  0  0  0  0  0  0  0999 V2000
    7.3387   -0.5120   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704   -0.1170    0.6862 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1125    0.0419    1.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8009    1.2406    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0712    1.2558   -0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183    0.2834   -0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    0.6249    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669   -0.3533    0.0291 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3422   -1.7039    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152   -0.0265    0.9526 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.5836    1.4944   -0.7141 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.7156    2.3961   -0.9700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1106    3.8236   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2257   -0.4642    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4621    0.3264   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201    0.5594    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2032    0.2760    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7792    2.4078   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321    3.9009   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223    3.8485    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669    4.5850   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666    1.9807   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701   -0.4012   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6794   -1.1831    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9866    1.5721    1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3290    0.5467    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032   -0.1380    2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6292    0.2472    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8587    1.4378   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2314   -0.3055   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244   -1.7523   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130   -2.5529   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849   -4.0290   -1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -3.2188   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914   -4.4676    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -4.4197    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -2.6655    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
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 12 14  1  0
 14 15  1  0
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 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 10  1  0
 29 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  1
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
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  7 45  1  0
  8 46  1  6
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  1
 11 51  1  0
 11 52  1  0
 12 53  1  6
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 22 66  1  0
 22 67  1  0
 26 68  1  0
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 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  1
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       7.339  -0.512  -0.396  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.370  -0.117   0.686  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.112   0.042   1.879  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.801   1.241   0.375  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.071   1.256  -0.938  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.918   0.283  -0.976  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.917   0.625   0.119  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.767  -0.353   0.029  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.342  -1.704   0.206  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.615  -0.027   0.953  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.006   1.352   0.628  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.584   1.494  -0.714  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.411   1.859  -1.676  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.716   2.396  -0.970  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.111   3.824  -0.781  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.035   2.301  -0.407  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.204   3.159   0.579  0.00  0.00           O+0
HETATM   18  N   UNK     0      -4.182   1.534  -0.646  0.00  0.00           N+0
HETATM   19  C   UNK     0      -4.422   0.085  -0.411  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.562  -0.081   0.586  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.324   0.539   1.912  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.870   0.386  -0.005  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.226  -0.464   0.261  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.965   0.494   1.120  0.00  0.00           O+0
HETATM   25  N   UNK     0      -2.382  -1.562   0.256  0.00  0.00           N+0
HETATM   26  C   UNK     0      -1.437  -2.138  -0.689  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.255  -3.453  -0.891  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.091  -3.881   0.569  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.079  -2.545   1.313  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.636  -2.180   1.732  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.117  -3.120   2.373  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.195  -0.992   1.369  0.00  0.00           O+0
HETATM   33  H   UNK     0       8.216  -1.062   0.006  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.848  -1.153  -1.138  0.00  0.00           H+0
HETATM   35  H   UNK     0       7.740   0.402  -0.906  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.571  -0.871   0.824  0.00  0.00           H+0
HETATM   37  H   UNK     0       7.328  -0.850   2.226  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.144   1.620   1.181  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.646   1.967   0.264  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.831   1.016  -1.719  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.676   2.261  -1.159  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.278  -0.763  -0.803  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.462   0.326  -1.972  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.420   0.559   1.119  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.557   1.637  -0.055  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.354  -0.243  -1.013  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.718  -2.025  -0.817  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.713  -2.510   0.535  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.222  -1.672   0.894  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.203   0.276   1.908  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.678   1.631   1.435  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.872   2.091   0.673  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.893   0.495  -1.073  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.067   1.736  -2.550  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.779   2.408  -2.137  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.232   3.901  -1.453  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.722   3.849   0.260  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.867   4.585  -0.961  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.067   1.981  -1.045  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.770  -0.401  -1.312  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.679  -1.183   0.759  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.987   1.572   1.923  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.329   0.547   2.433  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.703  -0.138   2.548  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.629   0.247   0.823  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.859   1.438  -0.288  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.231  -0.306  -0.805  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.224  -1.752  -1.638  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.513  -2.553  -0.268  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.685  -4.029  -1.597  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.285  -3.219  -1.152  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.991  -4.468   0.817  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.150  -4.420   0.709  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.734  -2.666   2.137  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3    4   36                                             
CONECT    3    2   37                                                       
CONECT    4    2    5   38   39                                             
CONECT    5    4    6   40   41                                             
CONECT    6    5    7   42   43                                             
CONECT    7    6    8   44   45                                             
CONECT    8    7    9   10   46                                             
CONECT    9    8   47   48   49                                             
CONECT   10    8   11   32   50                                             
CONECT   11   10   12   51   52                                             
CONECT   12   11   13   14   53                                             
CONECT   13   12   54                                                       
CONECT   14   12   15   16   55                                             
CONECT   15   14   56   57   58                                             
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   59                                                  
CONECT   19   18   20   23   60                                             
CONECT   20   19   21   22   61                                             
CONECT   21   20   62   63   64                                             
CONECT   22   20   65   66   67                                             
CONECT   23   19   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29                                                  
CONECT   26   25   27   68   69                                             
CONECT   27   26   28   70   71                                             
CONECT   28   27   29   72   73                                             
CONECT   29   28   30   25   74                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   10                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  150    0
END

RDKit          3D

74 75  0  0  0  0  0  0  0  0999 V2000
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    3.9183    0.2834   -0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    0.6249    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669   -0.3533    0.0291 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3422   -1.7039    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152   -0.0265    0.9526 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0063    1.3521    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    1.4944   -0.7141 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.8307    1.0160   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758    2.2608   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4621    0.3264   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5568    1.6365   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -0.2427   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7133   -2.5101    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218   -1.6724    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    0.2760    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2321    3.9009   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223    3.8485    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669    4.5850   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666    1.9807   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701   -0.4012   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6794   -1.1831    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9866    1.5721    1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3290    0.5467    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032   -0.1380    2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6292    0.2472    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8587    1.4378   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2314   -0.3055   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244   -1.7523   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130   -2.5529   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849   -4.0290   -1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -3.2188   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914   -4.4676    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -4.4197    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -2.6655    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
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 16 18  1  0
 18 19  1  0
 19 20  1  0
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 20 22  1  0
 19 23  1  0
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 23 25  1  0
 25 26  1  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
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 32 10  1  0
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  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  1
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  6
  9 47  1  0
  9 48  1  0
  9 49  1  0
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 28 73  1  0
 29 74  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₄H₄₂N₂O₆

Average Mass

454.6080 Da

Monoisotopic Mass

454.30429 Da

IUPAC Name

(5S,6S,9R,14aS)-5-hydroxy-3-[(2R,7R)-7-hydroxyoctan-2-yl]-6-methyl-9-(propan-2-yl)-dodecahydro-1H-pyrrolo[2,1-c]1-oxa-4,7-diazacyclododecane-1,7,10-trione

Traditional Name

(5S,6S,9R,14aS)-5-hydroxy-3-[(2R,7R)-7-hydroxyoctan-2-yl]-9-isopropyl-6-methyl-decahydropyrrolo[2,1-c]1-oxa-4,7-diazacyclododecane-1,7,10-trione

CAS Registry Number

Not Available

SMILES

CC(O)CCCCC(C)C1CC(O)C(C)C(=O)N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)O1

InChI Identifier

InChI=1S/C24H42N2O6/c1-14(2)21-23(30)26-12-8-11-18(26)24(31)32-20(13-19(28)17(5)22(29)25-21)15(3)9-6-7-10-16(4)27/h14-21,27-28H,6-13H2,1-5H3,(H,25,29)/t15?,16?,17?,18-,19?,20?,21+/m0/s1

InChI Key

JKARYSQDCYPQGG-AGASRBRESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acremonium	NPAtlas	18288804
Acremonium sp. MST-MF588a	Fungi	KNApSAcK

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	1.95	ALOGPS
logP	1.98	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.5	ChemAxon
pKa (Strongest Basic)	-0.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.17 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	120.4 m³·mol⁻¹	ChemAxon
Polarizability	50.53 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA013607

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00038352

Chemspider ID

23314383

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24853813

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Acremolide D (NP0007585)

MOL for NP0007585 (Acremolide D)

3D MOL for NP0007585 (Acremolide D)

3D SDF for NP0007585 (Acremolide D)

3D-SDF for NP0007585 (Acremolide D)

PDB for NP0007585 (Acremolide D)

3D PDB for NP0007585 (Acremolide D)

SMILES for NP0007585 (Acremolide D)

INCHI for NP0007585 (Acremolide D)

Structure for NP0007585 (Acremolide D)

3D Structure for NP0007585 (Acremolide D)