NP-MRD: Showing NP-Card for Gypsetin (NP0022765)

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Record Information

Version

2.0

Created at

2021-01-06 07:56:21 UTC

Updated at

2021-07-15 17:39:55 UTC

NP-MRD ID

NP0022765

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gypsetin

Provided By

NPAtlas

Description

Gypsetin is found in Nannizzia. Gypsetin was first documented in 1994 (PMID: 8150711). Based on a literature review very few articles have been published on Gypsetin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108113D          

 76 82  0  0  0  0            999 V2000
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   -6.3109   -2.2131    2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 32 31  1  6
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  1
 36 37  2  3
 21 38  1  0
 38 39  2  0
 38 40  1  0
 14  6  1  0
 40 17  1  0
 40  6  1  0
 13  8  1  0
 32 20  1  0
 32 23  1  0
 30 25  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  4 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  5 49  1  0
  7 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  1
 21 59  1  1
 22 60  1  0
 22 61  1  0
 24 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 31 67  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
M  END


  Mrv1652307042108113D          

 76 82  0  0  0  0            999 V2000
   -1.4784    1.7493   -2.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193    0.8446   -1.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171    1.0430   -0.7867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6196    2.5156   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568    0.8988   -1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234    0.0789    0.3328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7552    0.3627    1.2373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658   -0.7707    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6711   -0.9780    2.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3109   -2.2131    2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8838   -3.2109    1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7852   -2.9600    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1174   -1.7695    0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482   -1.2882   -0.2235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1153   -1.3016   -1.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -2.1781    0.0455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0596   -1.4537    1.1300 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4107   -1.5710    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545   -2.7410    0.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915   -0.4720    0.9952 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    0.6516    1.8651 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7381    1.7854    1.3730 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0492    1.0428    1.0816 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7930    0.8514    2.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    1.8982    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359    2.8188    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957    3.4861   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    3.2103   -2.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    2.2757   -2.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559    1.5823   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610    0.5907   -0.9432 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420   -0.1232    0.3396 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4375   -1.2059   -0.0375 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7411   -0.7189   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -1.9827   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176   -2.2020    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -2.2226    2.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427    0.8568    1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551    1.9289    2.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122   -0.0639    1.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961    1.6185   -3.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108    2.6223   -2.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649   -0.0104   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1356    3.1547   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721    2.8863   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027    1.8783   -1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6943    0.1979   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023    0.6264   -2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861    1.2915    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0402   -0.2169    2.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3989   -4.1509    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4668   -3.7521   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277   -2.0602   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -3.2286    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862   -2.2628   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065   -1.8618    2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782    0.3913    2.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.6049    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349    2.0944    0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463    1.4933    2.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    3.0239    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9887    4.2094   -0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409    3.7645   -2.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    2.0715   -3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    0.4075   -1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940   -1.6286   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2907   -0.0133   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085   -0.3869   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450   -1.5821   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520   -1.8139   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487   -3.0552   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117   -3.1064    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530   -3.0801    2.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229   -1.5180    2.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  3  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  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
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  1  0  0  0
 36 37  2  3  0  0  0
 21 38  1  0  0  0  0
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 38 40  1  0  0  0  0
 14  6  1  0  0  0  0
 40 17  1  0  0  0  0
 40  6  1  0  0  0  0
 13  8  1  0  0  0  0
 32 20  1  0  0  0  0
 32 23  1  0  0  0  0
 30 25  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  7 50  1  0  0  0  0
  9 51  1  0  0  0  0
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 12 54  1  0  0  0  0
 15 55  1  0  0  0  0
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 16 57  1  0  0  0  0
 17 58  1  1  0  0  0
 21 59  1  1  0  0  0
 22 60  1  0  0  0  0
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 24 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 31 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 36 74  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022765

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C3=C([H])C([H])=C([H])C([H])=C3N([H])[C@]1(N1C(=O)[C@@]3([H])N(C(=O)[C@]1([H])C2([H])[H])[C@]1(N([H])C2=C([H])C([H])=C([H])C([H])=C2[C@@]1(O[H])C3([H])[H])C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H])C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H36N4O4/c1-7-27(3,4)31-29(39,19-13-9-11-15-21(19)33-31)17-23-26(38)36-24(25(37)35(23)31)18-30(40)20-14-10-12-16-22(20)34-32(30,36)28(5,6)8-2/h7-16,23-24,33-34,39-40H,1-2,17-18H2,3-6H3/t23-,24-,29-,30+,31+,32-/m0/s1

> <INCHI_KEY>
CXDDBHFLLPBKRS-OVYULKEKSA-N

> <FORMULA>
C32H36N4O4

> <MOLECULAR_WEIGHT>
540.664

> <EXACT_MASS>
540.273655655

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
58.03167260868567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,12S,14S,17S,25R)-12,25-dihydroxy-4,17-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetraazaheptacyclo[14.10.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{17,25}.0^{19,24}]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.7220274546666667

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.672219874947782

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.141345537678585

> <JCHEM_PKA_STRONGEST_BASIC>
0.5898515146478651

> <JCHEM_POLAR_SURFACE_AREA>
105.14

> <JCHEM_REFRACTIVITY>
153.32800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,12S,14S,17S,25R)-12,25-dihydroxy-4,17-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetraazaheptacyclo[14.10.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{17,25}.0^{19,24}]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 82  0  0  0  0  0  0  0  0999 V2000
   -1.4784    1.7493   -2.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193    0.8446   -1.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171    1.0430   -0.7867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6196    2.5156   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568    0.8988   -1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234    0.0789    0.3328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7552    0.3627    1.2373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658   -0.7707    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6711   -0.9780    2.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3109   -2.2131    2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8838   -3.2109    1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7852   -2.9600    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9482   -1.2882   -0.2235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1153   -1.3016   -1.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -2.1781    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -1.4537    1.1300 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8545   -2.7410    0.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915   -0.4720    0.9952 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    0.6516    1.8651 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7381    1.7854    1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    1.0428    1.0816 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7930    0.8514    2.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    1.8982    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359    2.8188    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957    3.4861   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    3.2103   -2.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1610    0.5907   -0.9432 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420   -0.1232    0.3396 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4375   -1.2059   -0.0375 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7411   -0.7189   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -1.9827   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176   -2.2020    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -2.2226    2.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427    0.8568    1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551    1.9289    2.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122   -0.0639    1.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961    1.6185   -3.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108    2.6223   -2.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649   -0.0104   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561    2.7647    0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356    3.1547   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721    2.8863   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027    1.8783   -1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6943    0.1979   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023    0.6264   -2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861    1.2915    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0402   -0.2169    2.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1865   -2.4176    2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3989   -4.1509    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4668   -3.7521   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277   -2.0602   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -3.2286    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862   -2.2628   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065   -1.8618    2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782    0.3913    2.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.6049    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349    2.0944    0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463    1.4933    2.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    3.0239    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9887    4.2094   -0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409    3.7645   -2.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    2.0715   -3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    0.4075   -1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940   -1.6286   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2907   -0.0133   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085   -0.3869   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450   -1.5821   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520   -1.8139   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487   -3.0552   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117   -3.1064    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530   -3.0801    2.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229   -1.5180    2.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  6  3  1  0
  6  7  1  1
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 32 31  1  6
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  1
 36 37  2  3
 21 38  1  0
 38 39  2  0
 38 40  1  0
 14  6  1  0
 40 17  1  0
 40  6  1  0
 13  8  1  0
 32 20  1  0
 32 23  1  0
 30 25  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  4 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  5 49  1  0
  7 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  1
 21 59  1  1
 22 60  1  0
 22 61  1  0
 24 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 31 67  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -1.478   1.749  -2.759  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.619   0.845  -1.800  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.717   1.043  -0.787  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.620   2.516  -0.384  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.057   0.899  -1.456  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.623   0.079   0.333  0.00  0.00           C+0
HETATM    7  N   UNK     0      -3.755   0.363   1.237  0.00  0.00           N+0
HETATM    8  C   UNK     0      -4.566  -0.771   1.381  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.671  -0.978   2.213  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.311  -2.213   2.168  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.884  -3.211   1.338  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.785  -2.960   0.533  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.117  -1.770   0.533  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.948  -1.288  -0.224  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.115  -1.302  -1.605  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.787  -2.178   0.046  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.060  -1.454   1.130  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.411  -1.571   0.996  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.855  -2.741   0.878  0.00  0.00           O+0
HETATM   20  N   UNK     0       1.292  -0.472   0.995  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.899   0.652   1.865  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.738   1.785   1.373  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.049   1.043   1.082  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.793   0.851   2.202  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.742   1.898   0.076  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.736   2.819   0.227  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.196   3.486  -0.884  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.647   3.210  -2.106  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.643   2.276  -2.237  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.156   1.582  -1.127  0.00  0.00           C+0
HETATM   31  N   UNK     0       2.161   0.591  -0.943  0.00  0.00           N+0
HETATM   32  C   UNK     0       2.542  -0.123   0.340  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.438  -1.206  -0.038  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.741  -0.719  -0.674  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.753  -1.983  -1.189  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.818  -2.202   0.968  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.573  -2.223   2.258  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.543   0.857   1.657  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.055   1.929   2.053  0.00  0.00           O+0
HETATM   40  N   UNK     0      -1.412  -0.064   1.039  0.00  0.00           N+0
HETATM   41  H   UNK     0      -0.696   1.619  -3.490  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.111   2.622  -2.853  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.965  -0.010  -1.752  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.156   2.765   0.526  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.136   3.155  -1.173  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.572   2.886  -0.452  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.603   1.878  -1.383  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.694   0.198  -0.874  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.002   0.626  -2.520  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.886   1.292   1.682  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.040  -0.217   2.882  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.186  -2.418   2.807  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.399  -4.151   1.327  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.467  -3.752  -0.109  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.628  -2.060  -1.928  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.057  -3.229   0.307  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.086  -2.263  -0.830  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.407  -1.862   2.115  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.078   0.391   2.923  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.866   2.605   2.085  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.335   2.094   0.384  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.446   1.493   2.901  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.159   3.024   1.208  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.989   4.209  -0.707  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.041   3.765  -2.967  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.225   2.071  -3.191  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.368   0.408  -1.548  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.394  -1.629  -0.735  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.291  -0.013  -0.020  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.609  -0.387  -1.703  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.745  -1.582  -1.361  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.352  -1.814  -2.117  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.749  -3.055  -1.007  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.412  -3.106   0.623  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.953  -3.080   2.857  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.023  -1.518   2.844  0.00  0.00           H+0
CONECT    1    2   41   42                                                  
CONECT    2    1    3   43                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3   44   45   46                                             
CONECT    5    3   47   48   49                                             
CONECT    6    3    7   14   40                                             
CONECT    7    6    8   50                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   51                                                  
CONECT   10    9   11   52                                                  
CONECT   11   10   12   53                                                  
CONECT   12   11   13   54                                                  
CONECT   13   12   14    8                                                  
CONECT   14   13   15   16    6                                             
CONECT   15   14   55                                                       
CONECT   16   14   17   56   57                                             
CONECT   17   16   18   40   58                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   32                                                  
CONECT   21   20   22   38   59                                             
CONECT   22   21   23   60   61                                             
CONECT   23   22   24   25   32                                             
CONECT   24   23   62                                                       
CONECT   25   23   26   30                                                  
CONECT   26   25   27   63                                                  
CONECT   27   26   28   64                                                  
CONECT   28   27   29   65                                                  
CONECT   29   28   30   66                                                  
CONECT   30   29   31   25                                                  
CONECT   31   30   32   67                                                  
CONECT   32   31   33   20   23                                             
CONECT   33   32   34   35   36                                             
CONECT   34   33   68   69   70                                             
CONECT   35   33   71   72   73                                             
CONECT   36   33   37   74                                                  
CONECT   37   36   75   76                                                  
CONECT   38   21   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   17    6                                                  
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    5                                                            
CONECT   49    5                                                            
CONECT   50    7                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   24                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   31                                                            
CONECT   68   34                                                            
CONECT   69   34                                                            
CONECT   70   34                                                            
CONECT   71   35                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   36                                                            
CONECT   75   37                                                            
CONECT   76   37                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  164    0
END

RDKit          3D

76 82  0  0  0  0  0  0  0  0999 V2000
   -1.4784    1.7493   -2.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193    0.8446   -1.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171    1.0430   -0.7867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6196    2.5156   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568    0.8988   -1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234    0.0789    0.3328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7552    0.3627    1.2373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658   -0.7707    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6711   -0.9780    2.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3109   -2.2131    2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8838   -3.2109    1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7852   -2.9600    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1174   -1.7695    0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482   -1.2882   -0.2235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1153   -1.3016   -1.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -2.1781    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -1.4537    1.1300 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4107   -1.5710    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545   -2.7410    0.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915   -0.4720    0.9952 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    0.6516    1.8651 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7381    1.7854    1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    1.0428    1.0816 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7930    0.8514    2.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    1.8982    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359    2.8188    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957    3.4861   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    3.2103   -2.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    2.2757   -2.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559    1.5823   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610    0.5907   -0.9432 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420   -0.1232    0.3396 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4375   -1.2059   -0.0375 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7411   -0.7189   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -1.9827   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176   -2.2020    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -2.2226    2.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427    0.8568    1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551    1.9289    2.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122   -0.0639    1.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961    1.6185   -3.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108    2.6223   -2.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649   -0.0104   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561    2.7647    0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356    3.1547   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721    2.8863   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027    1.8783   -1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6943    0.1979   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023    0.6264   -2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861    1.2915    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0402   -0.2169    2.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1865   -2.4176    2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3989   -4.1509    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4668   -3.7521   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277   -2.0602   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -3.2286    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862   -2.2628   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065   -1.8618    2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782    0.3913    2.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.6049    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349    2.0944    0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463    1.4933    2.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    3.0239    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9887    4.2094   -0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409    3.7645   -2.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    2.0715   -3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    0.4075   -1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940   -1.6286   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2907   -0.0133   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085   -0.3869   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450   -1.5821   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520   -1.8139   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487   -3.0552   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117   -3.1064    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530   -3.0801    2.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229   -1.5180    2.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  6  3  1  0
  6  7  1  1
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 32 31  1  6
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  1
 36 37  2  3
 21 38  1  0
 38 39  2  0
 38 40  1  0
 14  6  1  0
 40 17  1  0
 40  6  1  0
 13  8  1  0
 32 20  1  0
 32 23  1  0
 30 25  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  4 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  5 49  1  0
  7 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  1
 21 59  1  1
 22 60  1  0
 22 61  1  0
 24 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 31 67  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
8a,16a-Dihydroxy-5a,13a-bis(1,1-dimethylallyl)-(1)-benzazolidine-(3''',2''':4'',5'')azolidino-(1'',2'':4',5')(1,4)perhydrodiazin-(1',2':1,5)azolidino-(2,3-b)-(1)-benzazolidine-7,15-dione	MeSH

Chemical Formula

C₃₂H₃₆N₄O₄

Average Mass

540.6640 Da

Monoisotopic Mass

540.27366 Da

IUPAC Name

(1S,4R,12S,14S,17S,25R)-12,25-dihydroxy-4,17-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetraazaheptacyclo[14.10.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{17,25}.0^{19,24}]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione

Traditional Name

(1S,4R,12S,14S,17S,25R)-12,25-dihydroxy-4,17-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetraazaheptacyclo[14.10.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{17,25}.0^{19,24}]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione

CAS Registry Number

Not Available

SMILES

CC(C)(C=C)[C@]12NC3=CC=CC=C3[C@@]1(O)C[C@@H]1N2C(=O)[C@@H]2C[C@@]3(O)C4=CC=CC=C4N[C@]3(N2C1=O)C(C)(C)C=C

InChI Identifier

InChI=1S/C32H36N4O4/c1-7-27(3,4)31-29(39,19-13-9-11-15-21(19)33-31)17-23-26(38)36-24(25(37)35(23)31)18-30(40)20-14-10-12-16-22(20)34-32(30,36)28(5,6)8-2/h7-16,23-24,33-34,39-40H,1-2,17-18H2,3-6H3/t23-,24-,29-,30+,31+,32-/m0/s1

InChI Key

CXDDBHFLLPBKRS-OVYULKEKSA-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
Nannizzia	NPAtlas	8150711

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	3.26	ALOGPS
logP	3.72	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.14	ChemAxon
pKa (Strongest Basic)	0.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	105.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	153.33 m³·mol⁻¹	ChemAxon
Polarizability	58.03 Å³	ChemAxon
Number of Rings	7	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

NPA015373

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016935

Chemspider ID

140962

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

160406

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shinohara C, Hasumi K, Takei Y, Endo A: Gypsetin, a new inhibitor of acyl-CoA:cholesterol acyltransferase produced by Nannizzia gypsea var. incurvata IFO 9228. I. Fermentation, isolation, physico-chemical properties and biological activity. J Antibiot (Tokyo). 1994 Feb;47(2):163-7. doi: 10.7164/antibiotics.47.163. [PubMed:8150711 ]

Showing NP-Card for Gypsetin (NP0022765)

MOL for NP0022765 (Gypsetin)

3D MOL for NP0022765 (Gypsetin)

3D SDF for NP0022765 (Gypsetin)

3D-SDF for NP0022765 (Gypsetin)

PDB for NP0022765 (Gypsetin)

3D PDB for NP0022765 (Gypsetin)

SMILES for NP0022765 (Gypsetin)

INCHI for NP0022765 (Gypsetin)

Structure for NP0022765 (Gypsetin)

3D Structure for NP0022765 (Gypsetin)