NP-MRD: Showing NP-Card for Acremolide B (NP0007583)

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Record Information

Version

2.0

Created at

2020-12-09 04:25:31 UTC

Updated at

2021-07-15 16:57:59 UTC

NP-MRD ID

NP0007583

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Acremolide B

Provided By

NPAtlas

Description

Acremolide B is found in Acremonium. Acremolide B was first documented in 2010 (PMID: 21105664). Based on a literature review very few articles have been published on ACREMOLIDE B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119523D          

 76 78  0  0  0  0            999 V2000
    8.9902    1.3433    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1857    0.9871   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3505    1.5591   -1.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1625   -0.0783   -0.6795 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7703    0.5202   -0.5291 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7364   -0.6040   -0.4318 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3447   -0.0363   -0.2804 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3939   -1.2013   -0.1928 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7180   -2.0849    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432   -0.7789   -0.1698 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1237   -2.0638   -0.0805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9280   -1.9999   -1.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9050   -3.1826   -1.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -1.7557   -0.5567 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.2917    2.0273    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1205    1.5984    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2252   -1.7363   -2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 76 78  0  0  0  0  0  0  0  0999 V2000
    8.9902    1.3433    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1857    0.9871   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3505    1.5591   -1.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1625   -0.0783   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703    0.5202   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   -0.6040   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447   -0.0363   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939   -1.2013   -0.1928 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.9280   -1.9999   -1.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.9609   -0.6593   -1.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1343    0.6498   -0.8175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400    1.0361    0.5395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9462    1.2054    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6853   -0.0466    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3929    1.5327    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4073   -0.7116    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  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
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 10  1  0
 26 21  1  0
 33 29  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  6
  9 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  6
 11 53  1  0
 11 54  1  0
 12 55  1  6
 13 56  1  0
 14 57  1  1
 15 58  1  0
 15 59  1  0
 15 60  1  0
 18 61  1  0
 19 62  1  1
 20 63  1  0
 20 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  6
M  END


  Mrv1652307012119523D          

 76 78  0  0  0  0            999 V2000
    8.9902    1.3433    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1857    0.9871   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3505    1.5591   -1.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1625   -0.0783   -0.6795 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7703    0.5202   -0.5291 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7364   -0.6040   -0.4318 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3447   -0.0363   -0.2804 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3939   -1.2013   -0.1928 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7180   -2.0849    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432   -0.7789   -0.1698 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1237   -2.0638   -0.0805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9280   -1.9999   -1.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9050   -3.1826   -1.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -1.7557   -0.5567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1208   -3.0196   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609   -0.6593   -1.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154   -0.9445   -2.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    0.6498   -0.8175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400    1.0361    0.5395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9462    1.2054    0.7363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6853   -0.0466    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9325   -0.9741    1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6304   -2.1526    1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0917   -2.4217   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8515   -1.5023   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1548   -0.3293   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    2.3124    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176    3.0530    1.7911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577    2.7779    0.3306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450    4.1482   -0.0641 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2382    4.1955    0.2054 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7425    2.7976   -0.0466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4558    1.8833    0.0530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1813    0.9685    1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654    1.1555    2.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052   -0.0615    1.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6202    2.2223    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3929    1.5327    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6421    0.4671    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2002   -0.7565   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4073   -0.7116    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571    1.1052   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7430    1.1569    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365   -1.2547   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0395   -1.1998    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793    0.6594    0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188    0.4863   -1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421   -1.8177   -1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805   -2.9958    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039   -1.4980    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285   -2.3050    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024   -0.2116   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617   -2.1785    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454   -2.9683   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -1.1842   -1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717   -3.8369   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691   -1.5742    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553   -3.1360   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822   -3.8630   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023   -2.9827   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0358    1.4453   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104    0.2199    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2917    2.0273    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1205    1.5984    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5718   -0.7705    2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8270   -2.8825    1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6449   -3.3449   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2252   -1.7363   -2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    0.3581   -1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    4.2970   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    4.8856    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530    4.5707    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398    4.8640   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114    2.5892    0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    2.7071   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196    1.3206   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 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  2  0  0  0  0
 34 36  1  0  0  0  0
 36 10  1  0  0  0  0
 26 21  1  0  0  0  0
 33 29  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  6  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 52  1  6  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 12 55  1  6  0  0  0
 13 56  1  0  0  0  0
 14 57  1  1  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 18 61  1  0  0  0  0
 19 62  1  1  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 33 76  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0007583

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H40N2O6/c1-18(10-7-8-11-19(2)31)25-17-24(32)20(3)26(33)29-22(16-21-12-5-4-6-13-21)27(34)30-15-9-14-23(30)28(35)36-25/h4-6,12-13,18,20,22-25,32H,7-11,14-17H2,1-3H3,(H,29,33)/t18-,20+,22-,23+,24-,25-/m1/s1

> <INCHI_KEY>
AOQQOEQINNPMNK-HJZYFBBOSA-N

> <FORMULA>
C28H40N2O6

> <MOLECULAR_WEIGHT>
500.636

> <EXACT_MASS>
500.288637016

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
54.9803980237768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.781183790333331

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.838019501885999

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.439854176730751

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6914145845099307

> <JCHEM_POLAR_SURFACE_AREA>
113.01

> <JCHEM_REFRACTIVITY>
134.89329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 78  0  0  0  0  0  0  0  0999 V2000
    8.9902    1.3433    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1857    0.9871   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3505    1.5591   -1.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1625   -0.0783   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703    0.5202   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   -0.6040   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447   -0.0363   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939   -1.2013   -0.1928 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7180   -2.0849    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432   -0.7789   -0.1698 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1237   -2.0638   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -1.9999   -1.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9050   -3.1826   -1.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -1.7557   -0.5567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1208   -3.0196   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609   -0.6593   -1.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154   -0.9445   -2.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    0.6498   -0.8175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400    1.0361    0.5395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9462    1.2054    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6853   -0.0466    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9325   -0.9741    1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6304   -2.1526    1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0917   -2.4217   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8515   -1.5023   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1548   -0.3293   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    2.3124    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176    3.0530    1.7911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577    2.7779    0.3306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450    4.1482   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    4.1955    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    2.7976   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558    1.8833    0.0530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1813    0.9685    1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654    1.1555    2.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052   -0.0615    1.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6202    2.2223    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3929    1.5327    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6421    0.4671    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2002   -0.7565   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4073   -0.7116    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571    1.1052   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7430    1.1569    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365   -1.2547   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0395   -1.1998    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793    0.6594    0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188    0.4863   -1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421   -1.8177   -1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805   -2.9958    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039   -1.4980    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285   -2.3050    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024   -0.2116   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617   -2.1785    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454   -2.9683   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -1.1842   -1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717   -3.8369   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691   -1.5742    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553   -3.1360   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822   -3.8630   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023   -2.9827   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0358    1.4453   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104    0.2199    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2917    2.0273    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1205    1.5984    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5718   -0.7705    2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8270   -2.8825    1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6449   -3.3449   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2252   -1.7363   -2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    0.3581   -1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    4.2970   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    4.8856    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530    4.5707    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398    4.8640   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114    2.5892    0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    2.7071   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196    1.3206   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 10  1  0
 26 21  1  0
 33 29  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  6
  9 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  6
 11 53  1  0
 11 54  1  0
 12 55  1  6
 13 56  1  0
 14 57  1  1
 15 58  1  0
 15 59  1  0
 15 60  1  0
 18 61  1  0
 19 62  1  1
 20 63  1  0
 20 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  6
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       8.990   1.343   0.395  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.186   0.987  -0.777  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.351   1.559  -1.830  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.162  -0.078  -0.680  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.770   0.520  -0.529  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.736  -0.604  -0.432  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.345  -0.036  -0.280  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.394  -1.201  -0.193  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.718  -2.085   0.994  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.943  -0.779  -0.170  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.124  -2.064  -0.081  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.928  -2.000  -1.189  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.905  -3.183  -1.924  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.296  -1.756  -0.557  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.121  -3.020  -0.807  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.961  -0.659  -1.283  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.415  -0.945  -2.442  0.00  0.00           O+0
HETATM   18  N   UNK     0      -3.134   0.650  -0.818  0.00  0.00           N+0
HETATM   19  C   UNK     0      -3.440   1.036   0.540  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.946   1.205   0.736  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.685  -0.047   0.456  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.933  -0.974   1.444  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.630  -2.153   1.177  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.092  -2.422  -0.083  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.851  -1.502  -1.081  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.155  -0.329  -0.807  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.795   2.312   0.920  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.318   3.053   1.791  0.00  0.00           O+0
HETATM   29  N   UNK     0      -1.558   2.778   0.331  0.00  0.00           N+0
HETATM   30  C   UNK     0      -1.245   4.148  -0.064  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.238   4.196   0.205  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.743   2.798  -0.047  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.456   1.883   0.053  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.181   0.969   1.184  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.765   1.155   2.267  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.705  -0.062   1.022  0.00  0.00           O+0
HETATM   37  H   UNK     0       9.620   2.222   0.181  0.00  0.00           H+0
HETATM   38  H   UNK     0       8.393   1.533   1.315  0.00  0.00           H+0
HETATM   39  H   UNK     0       9.642   0.467   0.648  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.200  -0.757  -1.573  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.407  -0.712   0.190  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.557   1.105  -1.435  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.743   1.157   0.360  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.837  -1.255  -1.308  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.040  -1.200   0.459  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.279   0.659   0.562  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.119   0.486  -1.250  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.542  -1.818  -1.103  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.281  -2.996   0.708  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.404  -1.498   1.647  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.829  -2.305   1.598  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.702  -0.212  -1.066  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.362  -2.179   0.906  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.745  -2.968  -0.230  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.683  -1.184  -1.916  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.272  -3.837  -1.504  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.169  -1.574   0.519  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.155  -3.136  -1.918  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.482  -3.863  -0.442  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.102  -2.983  -0.335  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.036   1.445  -1.512  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.110   0.220   1.210  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.292   2.027   0.044  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.120   1.598   1.758  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.572  -0.771   2.445  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.827  -2.882   1.946  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.645  -3.345  -0.319  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.225  -1.736  -2.068  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.996   0.358  -1.638  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.433   4.297  -1.141  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.754   4.886   0.580  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.453   4.571   1.207  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.740   4.864  -0.534  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.511   2.589   0.715  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.218   2.707  -1.045  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.620   1.321  -0.898  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   40   41                                             
CONECT    5    4    6   42   43                                             
CONECT    6    5    7   44   45                                             
CONECT    7    6    8   46   47                                             
CONECT    8    7    9   10   48                                             
CONECT    9    8   49   50   51                                             
CONECT   10    8   11   36   52                                             
CONECT   11   10   12   53   54                                             
CONECT   12   11   13   14   55                                             
CONECT   13   12   56                                                       
CONECT   14   12   15   16   57                                             
CONECT   15   14   58   59   60                                             
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   61                                                  
CONECT   19   18   20   27   62                                             
CONECT   20   19   21   63   64                                             
CONECT   21   20   22   26                                                  
CONECT   22   21   23   65                                                  
CONECT   23   22   24   66                                                  
CONECT   24   23   25   67                                                  
CONECT   25   24   26   68                                                  
CONECT   26   25   21   69                                                  
CONECT   27   19   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   33                                                  
CONECT   30   29   31   70   71                                             
CONECT   31   30   32   72   73                                             
CONECT   32   31   33   74   75                                             
CONECT   33   32   34   29   76                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   10                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  156    0
END

RDKit          3D

76 78  0  0  0  0  0  0  0  0999 V2000
    8.9902    1.3433    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1857    0.9871   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3505    1.5591   -1.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1625   -0.0783   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703    0.5202   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   -0.6040   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447   -0.0363   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939   -1.2013   -0.1928 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7180   -2.0849    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432   -0.7789   -0.1698 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1237   -2.0638   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -1.9999   -1.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9050   -3.1826   -1.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -1.7557   -0.5567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1208   -3.0196   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609   -0.6593   -1.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154   -0.9445   -2.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    0.6498   -0.8175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400    1.0361    0.5395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9462    1.2054    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6853   -0.0466    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9325   -0.9741    1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6304   -2.1526    1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0917   -2.4217   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8515   -1.5023   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1548   -0.3293   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    2.3124    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176    3.0530    1.7911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577    2.7779    0.3306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450    4.1482   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    4.1955    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    2.7976   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558    1.8833    0.0530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1813    0.9685    1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654    1.1555    2.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052   -0.0615    1.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6202    2.2223    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3929    1.5327    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6421    0.4671    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2002   -0.7565   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4073   -0.7116    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571    1.1052   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7430    1.1569    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3617   -2.1785    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1104    0.2199    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2917    2.0273    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1205    1.5984    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₄₀N₂O₆

Average Mass

500.6360 Da

Monoisotopic Mass

500.28864 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(CCCCC(C)=O)C1CC(O)C(C)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N2CCC[C@H]2C(=O)O1

InChI Identifier

InChI=1S/C28H40N2O6/c1-18(10-7-8-11-19(2)31)25-17-24(32)20(3)26(33)29-22(16-21-12-5-4-6-13-21)27(34)30-15-9-14-23(30)28(35)36-25/h4-6,12-13,18,20,22-25,32H,7-11,14-17H2,1-3H3,(H,29,33)/t18?,20?,22-,23+,24?,25?/m1/s1

InChI Key

AOQQOEQINNPMNK-HJZYFBBOSA-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

Species Where Detected

Species Name	Source	Reference
Acremonium sp. MST-MF588a	KNApSAcK Database	22123792

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	2.46	ALOGPS
logP	2.78	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	11.44	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	113.01 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	134.89 m³·mol⁻¹	ChemAxon
Polarizability	54.98 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA007493

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00038350

Chemspider ID

23314409

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24853812

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

ElMarrouni A, Fukuda A, Heras M, Arseniyadis S, Cossy J: Expedient synthesis of a stereoisomer of acremolide B. J Org Chem. 2010 Dec 17;75(24):8478-86. doi: 10.1021/jo1017487. Epub 2010 Nov 24. [PubMed:21105664 ]

Showing NP-Card for Acremolide B (NP0007583)

MOL for NP0007583 (Acremolide B)

3D MOL for NP0007583 (Acremolide B)

3D SDF for NP0007583 (Acremolide B)

3D-SDF for NP0007583 (Acremolide B)

PDB for NP0007583 (Acremolide B)

3D PDB for NP0007583 (Acremolide B)

SMILES for NP0007583 (Acremolide B)

INCHI for NP0007583 (Acremolide B)

Structure for NP0007583 (Acremolide B)

3D Structure for NP0007583 (Acremolide B)