NP-MRD: Showing NP-Card for Zygosporin A (NP0021641)

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Record Information

Version

2.0

Created at

2021-01-06 06:55:21 UTC

Updated at

2021-07-15 17:36:53 UTC

NP-MRD ID

NP0021641

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Zygosporin A

Provided By

NPAtlas

Description

Zygosporin A is found in Coriolus vernicipes, Engleromyces goetzii, Hypoxylon terricola, Metarrhizium anisopliae, Zygosporium and Zygosporium masonii. Zygosporin A was first documented in 1970 (PMID: 5460653).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105173D          

 74 77  0  0  0  0            999 V2000
    1.3808   -4.0001    2.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836   -2.7678    2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603   -2.5091    2.1153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0327   -2.4327    3.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512   -1.1656    1.4162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1291   -1.1892    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -0.2299    1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313    0.9521    1.9753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2392    2.2092    1.2493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7033    2.4560    1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    2.1016   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827    1.6105   -0.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6305    2.4444   -2.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4854   -1.8687   -0.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6118   -0.1626   -2.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037    0.9393   -3.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    2.1927   -3.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2550   -2.1740   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4888   -1.1256   -3.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7457    3.0734   -3.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    3.2720   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1538    0.0113    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7190   -2.5599    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23  5  1  0  0  0  0
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 37 72  1  0  0  0  0
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M  END

     RDKit          3D

 74 77  0  0  0  0  0  0  0  0999 V2000
    1.3808   -4.0001    2.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23  5  1  0
 34 29  1  0
 35 23  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  6
  4 41  1  0
  5 42  1  1
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  1
 10 48  1  0
 10 49  1  0
 10 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  6
 21 58  1  0
 21 59  1  0
 21 60  1  0
 26 61  1  0
 27 62  1  1
 28 63  1  0
 28 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  1
 36 71  1  1
 37 72  1  0
 37 73  1  0
 37 74  1  0
M  END


  Mrv1652306242105173D          

 74 77  0  0  0  0            999 V2000
    1.3808   -4.0001    2.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836   -2.7678    2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603   -2.5091    2.1153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0327   -2.4327    3.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512   -1.1656    1.4162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1291   -1.1892    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -0.2299    1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313    0.9521    1.9753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2392    2.2092    1.2493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7033    2.4560    1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    2.1016   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827    1.6105   -0.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112    2.6576   -0.8055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1525    4.1900   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305    2.4444   -2.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    2.5267    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427    1.4381    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    0.2290   -0.5755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3935   -0.1479   -1.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945   -0.6478   -2.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011   -1.0584   -2.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874   -0.7513   -3.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589   -1.0073    0.3007 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2286   -2.1468   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -2.9475   -0.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281   -2.1719   -1.2314 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854   -1.8687   -0.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7690   -1.3361   -0.6775 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7686   -0.1007   -1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118   -0.1626   -2.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037    0.9393   -3.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    2.1927   -3.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    2.2996   -1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    1.1626   -0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761   -0.9816    0.7149 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7578   -1.5646    2.1213 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1313   -1.8488    2.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -4.8440    2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563   -4.1062    2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461   -3.3076    1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -3.3090    3.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -0.4280    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591   -2.0152    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9790   -0.3131    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056    0.8476    2.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    1.1795    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070    3.1189    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6828    2.6388    2.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3339    1.5815    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0195    3.3842    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    4.6713   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903    4.3012   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412    4.5642    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180    2.1705   -2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    3.3839    0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8942    1.4994    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    0.1037   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783   -2.1664   -3.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6971   -0.8722   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143   -0.6151   -3.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7694   -2.3747   -2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053   -2.8752    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550   -2.1740   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491   -1.1867    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.1256   -3.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813    0.8868   -4.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457    3.0734   -3.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    3.2720   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    1.2735    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    0.0113    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511   -0.7634    2.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353   -2.3702    3.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159   -0.9285    2.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -2.5599    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  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
  9 10  1  0  0  0  0
  9 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  6  0  0  0
 13 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
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  2  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
 36 37  1  0  0  0  0
 36  2  1  0  0  0  0
 23  5  1  0  0  0  0
 34 29  1  0  0  0  0
 35 23  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  6  0  0  0
  4 41  1  0  0  0  0
  5 42  1  1  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  1  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  6  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  1  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 69  1  0  0  0  0
 35 70  1  1  0  0  0
 36 71  1  1  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021641

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=C([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])[C@@]([H])(N([H])C(=O)[C@@]22[C@@]1([H])\C([H])=C([H])/C([H])([H])[C@@]([H])(C(=O)[C@](O[H])(\C([H])=C([H])/[C@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9-,15-14-/t17-,18+,22-,23-,24-,25-,26+,29+,30+/m0/s1

> <INCHI_KEY>
SDZRWUKZFQQKKV-SOQKLVEVSA-N

> <FORMULA>
C30H37NO6

> <MOLECULAR_WEIGHT>
507.627

> <EXACT_MASS>
507.262087915

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
53.30406416702698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,6S,6aR,10S,12R,15S,15aR,15bR)-3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1,11-dioxo-1H,2H,3H,4H,5H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.1152402896666667

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.004612692893485

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.848232228884065

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3728268033187411

> <JCHEM_POLAR_SURFACE_AREA>
112.93

> <JCHEM_REFRACTIVITY>
141.52280000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,6S,6aR,10S,12R,15S,15aR,15bR)-3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1,11-dioxo-2H,3H,4H,6H,6aH,9H,10H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 77  0  0  0  0  0  0  0  0999 V2000
    1.3808   -4.0001    2.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836   -2.7678    2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603   -2.5091    2.1153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0327   -2.4327    3.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512   -1.1656    1.4162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1291   -1.1892    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -0.2299    1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313    0.9521    1.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392    2.2092    1.2493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7033    2.4560    1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    2.1016   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827    1.6105   -0.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112    2.6576   -0.8055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1525    4.1900   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305    2.4444   -2.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    2.5267    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427    1.4381    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    0.2290   -0.5755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3935   -0.1479   -1.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945   -0.6478   -2.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011   -1.0584   -2.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874   -0.7513   -3.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589   -1.0073    0.3007 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2286   -2.1468   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -2.9475   -0.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281   -2.1719   -1.2314 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854   -1.8687   -0.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7690   -1.3361   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686   -0.1007   -1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118   -0.1626   -2.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037    0.9393   -3.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    2.1927   -3.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    2.2996   -1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    1.1626   -0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761   -0.9816    0.7149 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7578   -1.5646    2.1213 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1313   -1.8488    2.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -4.8440    2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563   -4.1062    2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461   -3.3076    1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -3.3090    3.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -0.4280    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591   -2.0152    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9790   -0.3131    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056    0.8476    2.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    1.1795    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070    3.1189    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6828    2.6388    2.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3339    1.5815    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0195    3.3842    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    4.6713   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903    4.3012   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412    4.5642    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180    2.1705   -2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    3.3839    0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8942    1.4994    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    0.1037   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783   -2.1664   -3.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6971   -0.8722   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143   -0.6151   -3.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7694   -2.3747   -2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053   -2.8752    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550   -2.1740   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491   -1.1867    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.1256   -3.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813    0.8868   -4.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457    3.0734   -3.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    3.2720   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    1.2735    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    0.0113    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511   -0.7634    2.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353   -2.3702    3.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159   -0.9285    2.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -2.5599    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  6
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  1  6
 24 25  2  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  1  0
 36  2  1  0
 23  5  1  0
 34 29  1  0
 35 23  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  6
  4 41  1  0
  5 42  1  1
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  1
 10 48  1  0
 10 49  1  0
 10 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  6
 21 58  1  0
 21 59  1  0
 21 60  1  0
 26 61  1  0
 27 62  1  1
 28 63  1  0
 28 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  1
 36 71  1  1
 37 72  1  0
 37 73  1  0
 37 74  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       1.381  -4.000   2.281  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.884  -2.768   2.178  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.560  -2.509   2.115  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.033  -2.433   3.443  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.751  -1.166   1.416  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.129  -1.189   0.896  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.958  -0.230   1.175  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.731   0.952   1.975  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.239   2.209   1.249  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.703   2.456   1.625  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.079   2.102  -0.224  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.883   1.611  -0.959  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.811   2.658  -0.806  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.152   4.190  -0.790  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.631   2.444  -2.136  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.670   2.527   0.078  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.043   1.438   0.158  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.159   0.229  -0.576  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.393  -0.148  -1.053  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.595  -0.648  -2.334  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.901  -1.058  -2.865  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.587  -0.751  -3.077  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.259  -1.007   0.301  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.229  -2.147  -0.650  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.723  -2.947  -0.917  0.00  0.00           O+0
HETATM   26  N   UNK     0       1.528  -2.172  -1.231  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.485  -1.869  -0.191  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.769  -1.336  -0.678  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.769  -0.101  -1.440  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.612  -0.163  -2.822  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.604   0.939  -3.621  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.755   2.193  -3.074  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.912   2.300  -1.722  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.919   1.163  -0.911  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.676  -0.982   0.715  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.758  -1.565   2.121  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.131  -1.849   2.603  0.00  0.00           C+0
HETATM   38  H   UNK     0       0.711  -4.844   2.319  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.456  -4.106   2.322  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.146  -3.308   1.634  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.429  -3.309   3.724  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.546  -0.428   2.176  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.459  -2.015   0.277  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.979  -0.313   0.750  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.406   0.848   2.885  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.768   1.180   2.376  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.707   3.119   1.656  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.683   2.639   2.736  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.334   1.581   1.404  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.019   3.384   1.154  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.335   4.671  -1.364  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.090   4.301  -1.337  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.141   4.564   0.231  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.518   2.171  -2.527  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.358   3.384   0.741  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.894   1.499   0.900  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.571   0.104  -1.442  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.878  -2.166  -3.050  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.697  -0.872  -2.139  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.114  -0.615  -3.878  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.769  -2.375  -2.224  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.705  -2.875   0.275  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.255  -2.174  -1.262  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.449  -1.187   0.186  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.489  -1.126  -3.318  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.481   0.887  -4.697  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.746   3.073  -3.737  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.033   3.272  -1.260  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.050   1.274   0.159  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.154   0.011   0.810  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.351  -0.763   2.817  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.035  -2.370   3.604  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.716  -0.929   2.848  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.719  -2.560   1.992  0.00  0.00           H+0
CONECT    1    2   38   39                                                  
CONECT    2    1    3   36                                                  
CONECT    3    2    4    5   40                                             
CONECT    4    3   41                                                       
CONECT    5    3    6   23   42                                             
CONECT    6    5    7   43                                                  
CONECT    7    6    8   44                                                  
CONECT    8    7    9   45   46                                             
CONECT    9    8   10   11   47                                             
CONECT   10    9   48   49   50                                             
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   16                                             
CONECT   14   13   51   52   53                                             
CONECT   15   13   54                                                       
CONECT   16   13   17   55                                                  
CONECT   17   16   18   56                                                  
CONECT   18   17   19   23   57                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   58   59   60                                             
CONECT   22   20                                                            
CONECT   23   18   24    5   35                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   61                                                  
CONECT   27   26   28   35   62                                             
CONECT   28   27   29   63   64                                             
CONECT   29   28   30   34                                                  
CONECT   30   29   31   65                                                  
CONECT   31   30   32   66                                                  
CONECT   32   31   33   67                                                  
CONECT   33   32   34   68                                                  
CONECT   34   33   29   69                                                  
CONECT   35   27   36   23   70                                             
CONECT   36   35   37    2   71                                             
CONECT   37   36   72   73   74                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   37                                                            
CONECT   73   37                                                            
CONECT   74   37                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  154    0
END

RDKit          3D

74 77  0  0  0  0  0  0  0  0999 V2000
    1.3808   -4.0001    2.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836   -2.7678    2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603   -2.5091    2.1153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0327   -2.4327    3.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512   -1.1656    1.4162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1291   -1.1892    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -0.2299    1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313    0.9521    1.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392    2.2092    1.2493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7033    2.4560    1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    2.1016   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827    1.6105   -0.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112    2.6576   -0.8055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1525    4.1900   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305    2.4444   -2.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    2.5267    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427    1.4381    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    0.2290   -0.5755 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.5874   -0.7513   -3.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589   -1.0073    0.3007 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2286   -2.1468   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -2.9475   -0.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4854   -1.8687   -0.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7690   -1.3361   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686   -0.1007   -1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118   -0.1626   -2.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037    0.9393   -3.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    2.1927   -3.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    2.2996   -1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    1.1626   -0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761   -0.9816    0.7149 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7578   -1.5646    2.1213 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1313   -1.8488    2.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -4.8440    2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563   -4.1062    2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461   -3.3076    1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -3.3090    3.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -0.4280    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591   -2.0152    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9790   -0.3131    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056    0.8476    2.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    1.1795    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070    3.1189    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6828    2.6388    2.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3339    1.5815    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0195    3.3842    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    4.6713   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903    4.3012   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412    4.5642    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180    2.1705   -2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    3.3839    0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8942    1.4994    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    0.1037   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783   -2.1664   -3.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6971   -0.8722   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143   -0.6151   -3.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7694   -2.3747   -2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053   -2.8752    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550   -2.1740   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491   -1.1867    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.1256   -3.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813    0.8868   -4.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457    3.0734   -3.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    3.2720   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    1.2735    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    0.0113    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511   -0.7634    2.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353   -2.3702    3.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159   -0.9285    2.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -2.5599    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  6
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  1  6
 24 25  2  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  1  0
 36  2  1  0
 23  5  1  0
 34 29  1  0
 35 23  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  6
  4 41  1  0
  5 42  1  1
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  1
 10 48  1  0
 10 49  1  0
 10 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  6
 21 58  1  0
 21 59  1  0
 21 60  1  0
 26 61  1  0
 27 62  1  1
 28 63  1  0
 28 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  1
 36 71  1  1
 37 72  1  0
 37 73  1  0
 37 74  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3S,4S,6S,6AR,10S,12R,15ar,15BR)-3-benzyl-1,6,12-trihydroxy-4,10,12-trimethyl-5-methylidene-11-oxo-3H,4H,5H,6H,6ah,9H,10H,11H,12H,15H,15BH-cycloundeca[e]isoindol-15-yl acetic acid	Generator

Chemical Formula

C₃₀H₃₇NO₆

Average Mass

507.6270 Da

Monoisotopic Mass

507.26209 Da

IUPAC Name

(3S,4S,6S,6aR,10S,12R,15S,15aR,15bR)-3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1,11-dioxo-1H,2H,3H,4H,5H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate

Traditional Name

(3S,4S,6S,6aR,10S,12R,15S,15aR,15bR)-3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1,11-dioxo-2H,3H,4H,6H,6aH,9H,10H,15H,15bH-cycloundeca[e]isoindol-15-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/C2OC(C)=O)[C@H](O)C1=C

InChI Identifier

InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9-,15-14-/t17-,18+,22-,23-,24?,25-,26+,29+,30+/m0/s1

InChI Key

SDZRWUKZFQQKKV-SOQKLVEVSA-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
Coriolus vernicipes	Fungi	KNApSAcK
Engleromyces goetzii	Fungi	KNApSAcK
Hypoxylon terricola	Fungi	KNApSAcK
Metarhizium anisopliae	-	KNApSAcK
Zygosporium	NPAtlas	5460653
Zygosporium masonii	-	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	2.89	ALOGPS
logP	3.12	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.85	ChemAxon
pKa (Strongest Basic)	-0.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	112.93 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	141.52 m³·mol⁻¹	ChemAxon
Polarizability	53.3 Å³	ChemAxon
Number of Rings	4	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

NPAtlas ID

NPA011229

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58134845

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Minato H, Matsumoto M: Studies on the metabolites of Zygosporium masonii. I. Structure of zygosporin A. J Chem Soc Perkin 1. 1970;1:38-45. doi: 10.1039/j39700000038. [PubMed:5460653 ]

Showing NP-Card for Zygosporin A (NP0021641)

MOL for NP0021641 (Zygosporin A)

3D MOL for NP0021641 (Zygosporin A)

3D SDF for NP0021641 (Zygosporin A)

3D-SDF for NP0021641 (Zygosporin A)

PDB for NP0021641 (Zygosporin A)

3D PDB for NP0021641 (Zygosporin A)

SMILES for NP0021641 (Zygosporin A)

INCHI for NP0021641 (Zygosporin A)

Structure for NP0021641 (Zygosporin A)

3D Structure for NP0021641 (Zygosporin A)