NP-MRD: Showing NP-Card for Gliocladine B (NP0006094)

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Record Information

Version

2.0

Created at

2020-12-09 03:09:48 UTC

Updated at

2021-07-15 16:53:49 UTC

NP-MRD ID

NP0006094

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gliocladine B

Provided By

NPAtlas

Description

Gliocladine B is found in Gliocladium.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119033D          

 76 85  0  0  0  0            999 V2000
    2.5047   -2.5078   -2.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635   -1.7417   -1.6919 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -0.3210   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7399    0.4688   -0.5100 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2707    1.1963    0.1484 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9924    0.5129   -0.8475 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987   -1.4971   -1.4540 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180   -2.6753   -0.0743 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453   -2.4857   -0.4348 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4079   -3.8400   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 25  1  0  0  0  0
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M  END

     RDKit          3D

 76 85  0  0  0  0  0  0  0  0999 V2000
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 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 23 22  1  1
 23 24  1  0
 24 25  1  6
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 40 39  1  1
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 40 45  1  0
 45 46  1  0
 23 47  1  0
 47 48  1  0
 10  2  1  0
 23 15  1  0
 32 24  1  0
 40 33  1  0
 14  5  1  0
 22 17  1  0
 45 24  1  0
 47  5  1  0
 30 25  1  0
 43 36  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 11 52  1  0
 11 53  1  0
 11 54  1  0
 15 55  1  1
 16 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 31 65  1  0
 32 66  1  6
 37 67  1  0
 37 68  1  0
 37 69  1  0
 44 70  1  0
 44 71  1  0
 44 72  1  0
 45 73  1  6
 46 74  1  0
 47 75  1  6
 48 76  1  0
M  END


  Mrv1652307012119033D          

 76 85  0  0  0  0            999 V2000
    2.5047   -2.5078   -2.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635   -1.7417   -1.6919 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -0.3210   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    0.2406   -2.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399    0.4688   -0.5100 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2707    1.1963    0.1484 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9924    0.5129   -0.8475 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987   -1.4971   -1.4540 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180   -2.6753   -0.0743 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453   -2.4857   -0.4348 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4079   -3.8400   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -1.7033    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942   -2.3397    1.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -0.3596    0.5132 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091    0.5285    1.2998 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3073    1.3003    2.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036    2.5859    2.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112    3.5696    3.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    4.7640    3.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517    4.9324    2.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    3.9688    1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    2.7616    1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    1.5302    0.3420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6255    1.1029   -0.1560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0244    1.7506   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    3.0146   -2.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379    3.3127   -3.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0612    2.3737   -4.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579    1.1111   -3.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483    0.7894   -2.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -0.4709   -1.6011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -0.3492   -0.4225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3713   -1.0115    0.6736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4664   -2.3288    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659   -3.1963    1.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795   -2.7930    1.7731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0521   -4.2044    1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394   -2.2516    3.5068 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -0.2158    3.2250 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -0.0232    1.3995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5548   -0.4545    1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4392    0.3728    0.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707   -1.8796    1.1732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -2.4870    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389    1.2968    0.9026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2137    1.9438    2.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    1.5395   -0.7624 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1656    1.4096   -2.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162   -3.1114   -3.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -1.8632   -3.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054   -3.2446   -2.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318   -4.2608    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558   -3.8421   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266   -4.5452   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -0.0410    1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095    0.9533    2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828    3.4194    3.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    5.5445    3.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    5.8682    2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    4.1641    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074    3.8011   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311    4.3396   -3.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523    2.6210   -5.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6479    0.3256   -4.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930   -1.3253   -1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642   -0.8876   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0864   -4.7402    1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4791   -4.7575    2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885   -4.3538    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7688   -1.7431    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7222   -2.9223   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3436   -3.3068    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950    1.8508    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196    1.8259    2.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436    2.5119   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.4790   -2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  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
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 23 47  1  0  0  0  0
 47 48  1  0  0  0  0
 10  2  1  0  0  0  0
 23 15  1  0  0  0  0
 32 24  1  0  0  0  0
 40 33  1  0  0  0  0
 14  5  1  0  0  0  0
 22 17  1  0  0  0  0
 45 24  1  0  0  0  0
 47  5  1  0  0  0  0
 30 25  1  0  0  0  0
 43 36  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 15 55  1  1  0  0  0
 16 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  6  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
 44 70  1  0  0  0  0
 44 71  1  0  0  0  0
 44 72  1  0  0  0  0
 45 73  1  6  0  0  0
 46 74  1  0  0  0  0
 47 75  1  6  0  0  0
 48 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006094

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@@]23SS[C@@](N(C2=O)C([H])([H])[H])(C(=O)N3[C@@]2([H])N([H])C3=C([H])C([H])=C([H])C([H])=C3[C@@]12[C@@]12C3=C([H])C([H])=C([H])C([H])=C3N([H])[C@]1([H])N1C(=O)[C@@]3(SSSS[C@]1(C(=O)N3C([H])([H])[H])[C@@]2([H])O[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H28N6O6S6/c1-25-21(39)35-19-27(13-9-5-7-11-15(13)31-19,17(37)29(35,45-43-25)23(41)33(25)3)28-14-10-6-8-12-16(14)32-20(28)36-22(40)26(2)34(4)24(42)30(36,18(28)38)46-48-47-44-26/h5-12,17-20,31-32,37-38H,1-4H3/t17-,18-,19+,20+,25+,26-,27+,28+,29+,30-/m0/s1

> <INCHI_KEY>
IRLKNNGUSBXLNJ-WBVDLWNCSA-N

> <FORMULA>
C30H28N6O6S6

> <MOLECULAR_WEIGHT>
760.95

> <EXACT_MASS>
760.03945969

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
71.9043469468372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1R,2S,3S,11R,14R)-2-hydroxy-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-trien-3-yl]-14,20-dimethyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.0^{1,12}.0^{3,11}.0^{4,9}]icosa-4,6,8-triene-13,19-dione

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.4812117640000007

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.429055516061126

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.82068606759627

> <JCHEM_PKA_STRONGEST_BASIC>
2.2149983419546975

> <JCHEM_POLAR_SURFACE_AREA>
145.76

> <JCHEM_REFRACTIVITY>
188.55420000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1R,2S,3S,11R,14R)-2-hydroxy-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-trien-3-yl]-14,20-dimethyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.0^{1,12}.0^{3,11}.0^{4,9}]icosa-4,6,8-triene-13,19-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 85  0  0  0  0  0  0  0  0999 V2000
    2.5047   -2.5078   -2.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635   -1.7417   -1.6919 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -0.3210   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    0.2406   -2.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399    0.4688   -0.5100 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2707    1.1963    0.1484 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9924    0.5129   -0.8475 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987   -1.4971   -1.4540 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180   -2.6753   -0.0743 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453   -2.4857   -0.4348 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4079   -3.8400   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -1.7033    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942   -2.3397    1.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -0.3596    0.5132 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091    0.5285    1.2998 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3073    1.3003    2.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036    2.5859    2.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112    3.5696    3.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    4.7640    3.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517    4.9324    2.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    3.9688    1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    2.7616    1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    1.5302    0.3420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6255    1.1029   -0.1560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0244    1.7506   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    3.0146   -2.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379    3.3127   -3.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0612    2.3737   -4.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579    1.1111   -3.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483    0.7894   -2.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -0.4709   -1.6011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -0.3492   -0.4225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3713   -1.0115    0.6736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4664   -2.3288    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659   -3.1963    1.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795   -2.7930    1.7731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0521   -4.2044    1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394   -2.2516    3.5068 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -0.2158    3.2250 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -0.0232    1.3995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5548   -0.4545    1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4392    0.3728    0.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707   -1.8796    1.1732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -2.4870    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389    1.2968    0.9026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2137    1.9438    2.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    1.5395   -0.7624 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1656    1.4096   -2.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162   -3.1114   -3.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -1.8632   -3.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054   -3.2446   -2.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318   -4.2608    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558   -3.8421   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266   -4.5452   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -0.0410    1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095    0.9533    2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828    3.4194    3.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    5.5445    3.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    5.8682    2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    4.1641    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074    3.8011   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311    4.3396   -3.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523    2.6210   -5.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6479    0.3256   -4.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930   -1.3253   -1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642   -0.8876   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0864   -4.7402    1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4791   -4.7575    2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885   -4.3538    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7688   -1.7431    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7222   -2.9223   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3436   -3.3068    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950    1.8508    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196    1.8259    2.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436    2.5119   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.4790   -2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 23 22  1  1
 23 24  1  0
 24 25  1  6
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 40 39  1  1
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 40 45  1  0
 45 46  1  0
 23 47  1  0
 47 48  1  0
 10  2  1  0
 23 15  1  0
 32 24  1  0
 40 33  1  0
 14  5  1  0
 22 17  1  0
 45 24  1  0
 47  5  1  0
 30 25  1  0
 43 36  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 11 52  1  0
 11 53  1  0
 11 54  1  0
 15 55  1  1
 16 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 31 65  1  0
 32 66  1  6
 37 67  1  0
 37 68  1  0
 37 69  1  0
 44 70  1  0
 44 71  1  0
 44 72  1  0
 45 73  1  6
 46 74  1  0
 47 75  1  6
 48 76  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       2.505  -2.508  -2.860  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.864  -1.742  -1.692  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.050  -0.321  -1.696  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.482   0.241  -2.727  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.740   0.469  -0.510  0.00  0.00           C+0
HETATM    6  S   UNK     0       4.271   1.196   0.148  0.00  0.00           S+0
HETATM    7  S   UNK     0       5.992   0.513  -0.848  0.00  0.00           S+0
HETATM    8  S   UNK     0       5.899  -1.497  -1.454  0.00  0.00           S+0
HETATM    9  S   UNK     0       4.818  -2.675  -0.074  0.00  0.00           S+0
HETATM   10  C   UNK     0       3.045  -2.486  -0.435  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.408  -3.840  -0.467  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.476  -1.703   0.691  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.294  -2.340   1.778  0.00  0.00           O+0
HETATM   14  N   UNK     0       2.179  -0.360   0.513  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.309   0.529   1.300  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.307   1.300   2.067  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.704   2.586   2.145  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.011   3.570   3.098  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.332   4.764   3.127  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.352   4.932   2.185  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.062   3.969   1.264  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.721   2.762   1.200  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.710   1.530   0.342  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.626   1.103  -0.156  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.024   1.751  -1.454  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.935   3.015  -2.002  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.438   3.313  -3.245  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.061   2.374  -4.029  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.158   1.111  -3.507  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.648   0.789  -2.236  0.00  0.00           C+0
HETATM   31  N   UNK     0      -1.616  -0.471  -1.601  0.00  0.00           N+0
HETATM   32  C   UNK     0      -0.730  -0.349  -0.423  0.00  0.00           C+0
HETATM   33  N   UNK     0      -1.371  -1.012   0.674  0.00  0.00           N+0
HETATM   34  C   UNK     0      -1.466  -2.329   1.134  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.566  -3.196   1.079  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.780  -2.793   1.773  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.052  -4.204   1.564  0.00  0.00           C+0
HETATM   38  S   UNK     0      -2.639  -2.252   3.507  0.00  0.00           S+0
HETATM   39  S   UNK     0      -1.959  -0.216   3.225  0.00  0.00           S+0
HETATM   40  C   UNK     0      -2.144  -0.023   1.399  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.555  -0.455   1.154  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.439   0.373   0.953  0.00  0.00           O+0
HETATM   43  N   UNK     0      -3.771  -1.880   1.173  0.00  0.00           N+0
HETATM   44  C   UNK     0      -4.950  -2.487   0.615  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.739   1.297   0.903  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.214   1.944   2.055  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.699   1.540  -0.762  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.166   1.410  -2.044  0.00  0.00           O+0
HETATM   49  H   UNK     0       3.416  -3.111  -3.132  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.245  -1.863  -3.726  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.705  -3.245  -2.679  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.432  -4.261   0.566  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.356  -3.842  -0.768  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.027  -4.545  -1.073  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.633  -0.041   1.897  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.209   0.953   2.441  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.783   3.419   3.827  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.535   5.545   3.837  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.196   5.868   2.193  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.735   4.164   0.594  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.407   3.801  -1.448  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.331   4.340  -3.612  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.452   2.621  -5.002  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.648   0.326  -4.098  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.093  -1.325  -1.865  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.164  -0.888  -0.703  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.086  -4.740   1.323  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.479  -4.758   2.429  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.688  -4.354   0.654  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.769  -1.743   0.514  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.722  -2.922  -0.386  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.344  -3.307   1.254  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.595   1.851   0.499  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.920   1.826   2.738  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.244   2.512  -0.741  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.208   0.479  -2.376  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3   10                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   14   47                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12    2                                             
CONECT   11   10   52   53   54                                             
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15    5                                                  
CONECT   15   14   16   23   55                                             
CONECT   16   15   17   56                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   57                                                  
CONECT   19   18   20   58                                                  
CONECT   20   19   21   59                                                  
CONECT   21   20   22   60                                                  
CONECT   22   21   23   17                                                  
CONECT   23   22   24   47   15                                             
CONECT   24   23   25   32   45                                             
CONECT   25   24   26   30                                                  
CONECT   26   25   27   61                                                  
CONECT   27   26   28   62                                                  
CONECT   28   27   29   63                                                  
CONECT   29   28   30   64                                                  
CONECT   30   29   31   25                                                  
CONECT   31   30   32   65                                                  
CONECT   32   31   33   24   66                                             
CONECT   33   32   34   40                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   43                                             
CONECT   37   36   67   68   69                                             
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   45   33                                             
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   36                                                  
CONECT   44   43   70   71   72                                             
CONECT   45   40   46   24   73                                             
CONECT   46   45   74                                                       
CONECT   47   23   48    5   75                                             
CONECT   48   47   76                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
CONECT   67   37                                                            
CONECT   68   37                                                            
CONECT   69   37                                                            
CONECT   70   44                                                            
CONECT   71   44                                                            
CONECT   72   44                                                            
CONECT   73   45                                                            
CONECT   74   46                                                            
CONECT   75   47                                                            
CONECT   76   48                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  170    0
END

RDKit          3D

76 85  0  0  0  0  0  0  0  0999 V2000
    2.5047   -2.5078   -2.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635   -1.7417   -1.6919 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -0.3210   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    0.2406   -2.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399    0.4688   -0.5100 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2707    1.1963    0.1484 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9924    0.5129   -0.8475 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987   -1.4971   -1.4540 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180   -2.6753   -0.0743 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453   -2.4857   -0.4348 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4079   -3.8400   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -1.7033    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942   -2.3397    1.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -0.3596    0.5132 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091    0.5285    1.2998 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3073    1.3003    2.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036    2.5859    2.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112    3.5696    3.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    4.7640    3.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517    4.9324    2.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    3.9688    1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    2.7616    1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    1.5302    0.3420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6255    1.1029   -0.1560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0244    1.7506   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    3.0146   -2.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379    3.3127   -3.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0612    2.3737   -4.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579    1.1111   -3.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483    0.7894   -2.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -0.4709   -1.6011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -0.3492   -0.4225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3713   -1.0115    0.6736 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6326   -0.0410    1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095    0.9533    2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828    3.4194    3.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7354    4.1641    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0930   -1.3253   -1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642   -0.8876   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₂₈N₆O₆S₆

Average Mass

760.9500 Da

Monoisotopic Mass

760.03946 Da

IUPAC Name

(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1R,2S,3S,11R,14R)-2-hydroxy-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-trien-3-yl]-14,20-dimethyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.0^{1,12}.0^{3,11}.0^{4,9}]icosa-4,6,8-triene-13,19-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CN1C(=O)[C@@]23SSC1(C)C(=O)N2[C@H]1NC2=CC=CC=C2C1([C@@H]3O)[C@]12[C@H](NC3=CC=CC=C13)N1C(=O)[C@]3(C)SSSS[C@@]1([C@H]2O)C(=O)N3C

InChI Identifier

InChI=1S/C30H28N6O6S6/c1-25-21(39)35-19-27(13-9-5-7-11-15(13)31-19,17(37)29(35,45-43-25)23(41)33(25)3)28-14-10-6-8-12-16(14)32-20(28)36-22(40)26(2)34(4)24(42)30(36,18(28)38)46-48-47-44-26/h5-12,17-20,31-32,37-38H,1-4H3/t17-,18-,19+,20+,25?,26-,27?,28+,29+,30-/m0/s1

InChI Key

IRLKNNGUSBXLNJ-WBVDLWNCSA-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
Gliocladium	NPAtlas	16252916

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	3.4	ALOGPS
logP	3.48	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.82	ChemAxon
pKa (Strongest Basic)	2.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	145.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	188.55 m³·mol⁻¹	ChemAxon
Polarizability	71.9 Å³	ChemAxon
Number of Rings	10	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 Gliocladine B (NP0006094)

MOL for NP0006094 (Gliocladine B)

3D MOL for NP0006094 (Gliocladine B)

3D SDF for NP0006094 (Gliocladine B)

3D-SDF for NP0006094 (Gliocladine B)

PDB for NP0006094 (Gliocladine B)

3D PDB for NP0006094 (Gliocladine B)

SMILES for NP0006094 (Gliocladine B)

INCHI for NP0006094 (Gliocladine B)

Structure for NP0006094 (Gliocladine B)

3D Structure for NP0006094 (Gliocladine B)