NP-MRD: Showing NP-Card for 12-hydroxylcytochalasin Q (NP0020168)

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Record Information

Version

2.0

Created at

2021-01-06 05:38:37 UTC

Updated at

2021-07-15 17:32:56 UTC

NP-MRD ID

NP0020168

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-hydroxylcytochalasin Q

Provided By

NPAtlas

Description

12-hydroxylcytochalasin Q is found in Xylaria longipes.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120273D          

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M  END

     RDKit          3D

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 33 34  2  0
 27 35  1  0
 35 36  1  0
 36 37  2  0
 38 36  1  1
 38  5  1  0
 38 18  1  0
 21 19  1  0
 38 26  1  0
 34 29  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  6
  6 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 13 49  1  1
 14 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  6
 19 58  1  1
 22 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  6
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  6
 27 67  1  1
 28 68  1  0
 28 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  1  0
M  END


  Mrv1652306242120273D          

 75 79  0  0  0  0            999 V2000
   -2.8038   -0.6975   -4.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -0.8445   -3.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -1.1939   -3.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -0.5929   -1.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -0.6894   -0.8646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6108   -1.7325    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569   -2.3608    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -2.2290    0.2618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3461   -3.2456   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7024   -2.9521    1.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366   -1.0619    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5014   -0.8726   -0.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107   -0.0104    1.2392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3956   -0.3502    2.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219    1.3450    0.8050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3700    1.4673   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    1.6755   -1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620    1.8162   -0.7024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6484    3.0305    0.1052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0374    4.1960   -0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973    3.2423    0.0645 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4576    3.7705    1.3083 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4324    4.1724    2.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    2.4178   -0.9249 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0290    2.7494   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968    0.9342   -0.8563 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2853    0.2748   -0.0025 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0662   -0.7880   -0.6588 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0671   -1.4496    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582   -0.9844    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2188   -1.6752    1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158   -2.7876    1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206   -3.2499    1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594   -2.5562    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482   -0.1324    1.1719 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156    0.4191    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    0.5988    2.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328    0.6407   -0.3002 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8669    0.3613   -4.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6147   -1.3402   -4.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973   -1.0443   -3.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109   -1.0040   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3776   -2.0215    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -3.1387    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698   -2.8721   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549   -3.4673   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460   -4.1846   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -3.8491    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9905    0.5737    3.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021   -0.7891    3.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438   -1.0480    2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181    1.6529    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2482    2.0820    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635    1.3797   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707    1.7485   -2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    2.0913   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904    3.4912    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626    2.9391    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902    4.6604    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647    4.7498    2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    2.7287   -2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    3.7263   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927    2.0328   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668    3.0122    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806    0.4937   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069    1.0314    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015   -0.3333   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -1.5644   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023   -0.1077   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -1.3001    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5337   -3.2986    2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340   -4.1203    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393   -2.9524    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787   -0.7250    1.9123 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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 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  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 38  5  1  0  0  0  0
 38 18  1  0  0  0  0
 21 19  1  0  0  0  0
 38 26  1  0  0  0  0
 34 29  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  5 42  1  6  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  0  0  0  0
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 17 56  1  0  0  0  0
 18 57  1  6  0  0  0
 19 58  1  1  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
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 24 62  1  6  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  6  0  0  0
 27 67  1  1  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020168

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]12O[C@@]1([H])[C@]1([H])\C([H])=C([H])/C([H])([H])[C@@]([H])(C(=O)[C@](O[H])(\C([H])=C([H])/[C@@]([H])(OC(=O)C([H])([H])[H])[C@]11C(=O)N([H])[C@@]([H])(C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]1([H])[C@]2([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H37NO7/c1-17-9-8-12-21-26-29(16-32,38-26)18(2)24-22(15-20-10-6-5-7-11-20)31-27(35)30(21,24)23(37-19(3)33)13-14-28(4,36)25(17)34/h5-8,10-14,17-18,21-24,26,32,36H,9,15-16H2,1-4H3,(H,31,35)/b12-8-,14-13-/t17-,18-,21-,22-,23+,24-,26-,28+,29+,30+/m0/s1

> <INCHI_KEY>
WSGXJGRFLOKRGJ-HRQMGNEHSA-N

> <FORMULA>
C30H37NO7

> <MOLECULAR_WEIGHT>
523.626

> <EXACT_MASS>
523.257002535

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.9768436095427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3Z,5R,7S,9Z,12S,14S,15S,16R,17S)-17-benzyl-5-hydroxy-14-(hydroxymethyl)-5,7,15-trimethyl-6,19-dioxo-13-oxa-18-azatetracyclo[9.8.0.0^{1,16}.0^{12,14}]nonadeca-3,9-dien-2-yl acetate

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.418379941333332

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.957107228096351

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.843899884397235

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3547948516222982

> <JCHEM_POLAR_SURFACE_AREA>
125.46000000000001

> <JCHEM_REFRACTIVITY>
141.30700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3Z,5R,7S,9Z,12S,14S,15S,16R,17S)-17-benzyl-5-hydroxy-14-(hydroxymethyl)-5,7,15-trimethyl-6,19-dioxo-13-oxa-18-azatetracyclo[9.8.0.0^{1,16}.0^{12,14}]nonadeca-3,9-dien-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
   -2.8038   -0.6975   -4.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -0.8445   -3.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -1.1939   -3.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -0.5929   -1.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -0.6894   -0.8646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6108   -1.7325    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569   -2.3608    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -2.2290    0.2618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3461   -3.2456   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7024   -2.9521    1.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366   -1.0619    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5014   -0.8726   -0.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107   -0.0104    1.2392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3956   -0.3502    2.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219    1.3450    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    1.4673   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    1.6755   -1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620    1.8162   -0.7024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6484    3.0305    0.1052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0374    4.1960   -0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973    3.2423    0.0645 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4576    3.7705    1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324    4.1724    2.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    2.4178   -0.9249 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0290    2.7494   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968    0.9342   -0.8563 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2853    0.2748   -0.0025 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0662   -0.7880   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671   -1.4496    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582   -0.9844    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2188   -1.6752    1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158   -2.7876    1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206   -3.2499    1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594   -2.5562    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482   -0.1324    1.1719 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156    0.4191    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    0.5988    2.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328    0.6407   -0.3002 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8669    0.3613   -4.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6147   -1.3402   -4.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3776   -2.0215    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -3.1387    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698   -2.8721   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549   -3.4673   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460   -4.1846   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -3.8491    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177    0.1119    1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    0.5737    3.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021   -0.7891    3.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438   -1.0480    2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181    1.6529    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2482    2.0820    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635    1.3797   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707    1.7485   -2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    2.0913   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904    3.4912    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626    2.9391    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902    4.6604    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647    4.7498    2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    2.7287   -2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    3.7263   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927    2.0328   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668    3.0122    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806    0.4937   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069    1.0314    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015   -0.3333   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -1.5644   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023   -0.1077   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -1.3001    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5337   -3.2986    2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340   -4.1203    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393   -2.9524    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787   -0.7250    1.9123 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  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  1
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 27 35  1  0
 35 36  1  0
 36 37  2  0
 38 36  1  1
 38  5  1  0
 38 18  1  0
 21 19  1  0
 38 26  1  0
 34 29  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  6
  6 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 13 49  1  1
 14 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  6
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 22 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  6
 25 63  1  0
 25 64  1  0
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 28 68  1  0
 28 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  1  0
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      -2.804  -0.698  -4.021  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.606  -0.845  -3.156  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.477  -1.194  -3.587  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.674  -0.593  -1.766  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.658  -0.689  -0.865  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.611  -1.732   0.127  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.657  -2.361   0.575  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.018  -2.229   0.262  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.346  -3.246  -0.864  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.702  -2.952   1.334  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.837  -1.062   0.215  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.501  -0.873  -0.790  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.011  -0.010   1.239  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.396  -0.350   2.565  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.422   1.345   0.805  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.370   1.467  -0.628  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.272   1.676  -1.281  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.962   1.816  -0.702  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.648   3.030   0.105  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.037   4.196  -0.594  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.797   3.242   0.065  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.458   3.771   1.308  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.432   4.172   2.197  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.537   2.418  -0.925  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.029   2.749  -0.731  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.297   0.934  -0.856  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.285   0.275  -0.003  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.066  -0.788  -0.659  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.067  -1.450   0.200  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.358  -0.984   0.292  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.219  -1.675   1.126  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.816  -2.788   1.844  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.521  -3.250   1.749  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.659  -2.556   0.912  0.00  0.00           C+0
HETATM   35  N   UNK     0       1.548  -0.132   1.172  0.00  0.00           N+0
HETATM   36  C   UNK     0       0.216   0.419   1.082  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.370   0.599   2.149  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.133   0.641  -0.300  0.00  0.00           C+0
HETATM   39  H   UNK     0      -2.867   0.361  -4.320  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.615  -1.340  -4.924  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.697  -1.044  -3.461  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.211  -1.004  -1.561  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.378  -2.022   0.529  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.381  -3.139   1.337  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.170  -2.872  -1.856  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.455  -3.467  -0.822  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.846  -4.185  -0.590  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.294  -3.849   1.394  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.118   0.112   1.496  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.990   0.574   3.058  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.102  -0.789   3.285  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.544  -1.048   2.488  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.618   1.653   1.432  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.248   2.082   1.143  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.364   1.380  -1.153  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.471   1.749  -2.397  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.381   2.091  -1.689  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.290   3.491   0.839  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.963   2.939   1.848  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.090   4.660   1.149  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.765   4.750   2.910  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.396   2.729  -2.005  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.244   3.726  -1.277  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.693   2.033  -1.211  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.267   3.012   0.317  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.281   0.494  -1.867  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.007   1.031   0.395  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.602  -0.333  -1.531  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.423  -1.564  -1.069  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.702  -0.108  -0.265  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.251  -1.300   1.196  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.534  -3.299   2.489  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.234  -4.120   2.321  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.639  -2.952   0.862  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.979  -0.725   1.912  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   38   42                                             
CONECT    6    5    7   43                                                  
CONECT    7    6    8   44                                                  
CONECT    8    7    9   10   11                                             
CONECT    9    8   45   46   47                                             
CONECT   10    8   48                                                       
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   49                                             
CONECT   14   13   50   51   52                                             
CONECT   15   13   16   53   54                                             
CONECT   16   15   17   55                                                  
CONECT   17   16   18   56                                                  
CONECT   18   17   19   38   57                                             
CONECT   19   18   20   21   58                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   24   19                                             
CONECT   22   21   23   59   60                                             
CONECT   23   22   61                                                       
CONECT   24   21   25   26   62                                             
CONECT   25   24   63   64   65                                             
CONECT   26   24   27   38   66                                             
CONECT   27   26   28   35   67                                             
CONECT   28   27   29   68   69                                             
CONECT   29   28   30   34                                                  
CONECT   30   29   31   70                                                  
CONECT   31   30   32   71                                                  
CONECT   32   31   33   72                                                  
CONECT   33   32   34   73                                                  
CONECT   34   33   29   74                                                  
CONECT   35   27   36   75                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    5   18   26                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  158    0
END

RDKit          3D

75 79  0  0  0  0  0  0  0  0999 V2000
   -2.8038   -0.6975   -4.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -0.8445   -3.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -1.1939   -3.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -0.5929   -1.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -0.6894   -0.8646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6108   -1.7325    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569   -2.3608    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -2.2290    0.2618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3461   -3.2456   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7024   -2.9521    1.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366   -1.0619    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5014   -0.8726   -0.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107   -0.0104    1.2392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3956   -0.3502    2.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219    1.3450    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    1.4673   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    1.6755   -1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620    1.8162   -0.7024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6484    3.0305    0.1052 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4324    4.1724    2.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    2.4178   -0.9249 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0290    2.7494   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968    0.9342   -0.8563 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2853    0.2748   -0.0025 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0662   -0.7880   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671   -1.4496    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582   -0.9844    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2188   -1.6752    1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158   -2.7876    1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206   -3.2499    1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594   -2.5562    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482   -0.1324    1.1719 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156    0.4191    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    0.5988    2.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328    0.6407   -0.3002 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8669    0.3613   -4.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6147   -1.3402   -4.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973   -1.0443   -3.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109   -1.0040   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3776   -2.0215    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -3.1387    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698   -2.8721   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549   -3.4673   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460   -4.1846   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -3.8491    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177    0.1119    1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    0.5737    3.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021   -0.7891    3.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438   -1.0480    2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181    1.6529    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2482    2.0820    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635    1.3797   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707    1.7485   -2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    2.0913   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904    3.4912    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626    2.9391    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902    4.6604    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647    4.7498    2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    2.7287   -2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    3.7263   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927    2.0328   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668    3.0122    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806    0.4937   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069    1.0314    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015   -0.3333   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -1.5644   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023   -0.1077   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -1.3001    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5337   -3.2986    2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340   -4.1203    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393   -2.9524    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787   -0.7250    1.9123 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  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  1
  8 11  1  0
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 29 30  2  0
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 32 33  1  0
 33 34  2  0
 27 35  1  0
 35 36  1  0
 36 37  2  0
 38 36  1  1
 38  5  1  0
 38 18  1  0
 21 19  1  0
 38 26  1  0
 34 29  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  6
  6 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 13 49  1  1
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 14 52  1  0
 15 53  1  0
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 22 59  1  0
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 26 66  1  6
 27 67  1  1
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 28 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₃₇NO₇

Average Mass

523.6260 Da

Monoisotopic Mass

523.25700 Da

IUPAC Name

(1R,2R,3Z,5R,7S,9Z,12S,14S,15S,16R,17S)-17-benzyl-5-hydroxy-14-(hydroxymethyl)-5,7,15-trimethyl-6,19-dioxo-13-oxa-18-azatetracyclo[9.8.0.0^{1,16}.0^{12,14}]nonadeca-3,9-dien-2-yl acetate

Traditional Name

(1R,2R,3Z,5R,7S,9Z,12S,14S,15S,16R,17S)-17-benzyl-5-hydroxy-14-(hydroxymethyl)-5,7,15-trimethyl-6,19-dioxo-13-oxa-18-azatetracyclo[9.8.0.0^{1,16}.0^{12,14}]nonadeca-3,9-dien-2-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](CC3=CC=CC=C3)NC(=O)[C@@]22[C@@H](\C=C/C[C@H](C)C(=O)[C@](C)(O)\C=C/[C@H]2OC(C)=O)[C@@H]2O[C@]12CO

InChI Identifier

InChI=1S/C30H37NO7/c1-17-9-8-12-21-26-29(16-32,38-26)18(2)24-22(15-20-10-6-5-7-11-20)31-27(35)30(21,24)23(37-19(3)33)13-14-28(4,36)25(17)34/h5-8,10-14,17-18,21-24,26,32,36H,9,15-16H2,1-4H3,(H,31,35)/b12-8-,14-13-/t17-,18-,21-,22-,23+,24-,26-,28+,29+,30+/m0/s1

InChI Key

WSGXJGRFLOKRGJ-HRQMGNEHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
Xylaria longipes	NPAtlas	31351910

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	2.47	ALOGPS
logP	2.42	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.84	ChemAxon
pKa (Strongest Basic)	-0.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	125.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	141.31 m³·mol⁻¹	ChemAxon
Polarizability	54.98 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Showing NP-Card for 12-hydroxylcytochalasin Q (NP0020168)

MOL for NP0020168 (12-hydroxylcytochalasin Q)

3D MOL for NP0020168 (12-hydroxylcytochalasin Q)

3D SDF for NP0020168 (12-hydroxylcytochalasin Q)

3D-SDF for NP0020168 (12-hydroxylcytochalasin Q)

PDB for NP0020168 (12-hydroxylcytochalasin Q)

3D PDB for NP0020168 (12-hydroxylcytochalasin Q)

SMILES for NP0020168 (12-hydroxylcytochalasin Q)

INCHI for NP0020168 (12-hydroxylcytochalasin Q)

Structure for NP0020168 (12-hydroxylcytochalasin Q)

3D Structure for NP0020168 (12-hydroxylcytochalasin Q)