NP-MRD: Showing NP-Card for Largazole (NP0007511)

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Record Information

Version

2.0

Created at

2020-12-09 04:22:29 UTC

Updated at

2021-07-15 16:57:47 UTC

NP-MRD ID

NP0007511

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Largazole

Provided By

NPAtlas

Description

Largazole is found in Hyrtios reticulatus and Symploca. Largazole was first documented in 2008 (PMID: 18205365). Based on a literature review very few articles have been published on LARGAZOLE.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119523D          

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M  END

     RDKit          3D

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   -7.1726    1.6742    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3212    0.4885    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7544    1.4575    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3177   -1.3264   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3553   -0.4371   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -1.8213    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -2.6065    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124   -3.5270   -1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7937   -4.3289    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958   -5.4188   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1784   -4.7478   -0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220   -2.0236   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9313   -3.2587   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669   -3.7551   -2.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 28 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 35 39  1  0
 39 40  2  0
 39 41  1  0
 41 15  1  0
 25 21  1  0
 31 26  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 14 62  1  0
 15 63  1  6
 16 64  1  0
 16 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 24 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 34 75  1  0
 35 76  1  1
 36 77  1  6
 37 78  1  0
 37 79  1  0
 37 80  1  0
 38 81  1  0
 38 82  1  0
 38 83  1  0
M  END


  Mrv1652307012119523D          

 83 85  0  0  0  0            999 V2000
    9.6167    2.6051   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8697    2.1977    0.2589 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0561    0.7226    0.5607 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5625   -0.1682   -0.5360 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0931   -0.0189   -0.8179 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2795   -0.3651    0.4085 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7822   -0.2709    0.1423 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0175   -0.6179    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882   -0.0294    2.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -1.8322    1.4244 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759   -2.6215   -0.1364 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6948   -1.6577   -1.0902 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3979   -1.1880   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052    0.0903   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841    0.6320    0.2350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8448    0.8079    1.7005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6462    1.8463    2.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273    1.7815    3.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659    2.8324    1.8612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    3.9017    0.9320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2104    3.8395   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933    2.7982   -0.3175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8854    2.7593   -1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9483    3.8735   -2.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    4.8669   -1.4356 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6960    1.5165   -1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2145    0.4138   -0.8728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1903   -0.1711    0.0014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6382    0.9333    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4348   -0.4667   -0.8523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3360    1.0870   -1.8673 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6994   -1.3481    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6424   -2.0474    1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3706   -1.7733    0.9310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890   -2.1560   -0.0268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7925   -3.2849   -0.9460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0836   -4.4826   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9828   -3.0141   -1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583   -1.0038   -0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253   -1.1752   -2.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265    0.0126   -0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9020    2.6882   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3902    1.8254   -1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0764    3.5962   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8051    2.4715    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3169    2.7423    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419    0.4862    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5206    0.4907    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1327   -0.0426   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7717   -1.2143   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9403    1.0471   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7930   -0.6623   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5512   -1.4210    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5170    0.3389    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615    0.7550   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883   -0.9603   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734   -3.0256   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649   -3.4519    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091   -0.8062   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -2.2318   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -1.8832   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982    0.8261   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1215    1.6901   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598   -0.1608    2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272    1.0166    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870    2.8371    2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658    3.9427    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534    4.9117    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6462    4.0002   -2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1726    1.6742    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3212    0.4885    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7544    1.4575    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3177   -1.3264   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3553   -0.4371   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -1.8213    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -2.6065    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124   -3.5270   -1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7937   -4.3289    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958   -5.4188   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1784   -4.7478   -0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220   -2.0236   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9313   -3.2587   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669   -3.7551   -2.6396 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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 15  1  0  0  0  0
 25 21  1  0  0  0  0
 31 26  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  0  0  0  0
  2 46  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  5 51  1  0  0  0  0
  5 52  1  0  0  0  0
  6 53  1  0  0  0  0
  6 54  1  0  0  0  0
  7 55  1  0  0  0  0
  7 56  1  0  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
 12 59  1  0  0  0  0
 12 60  1  0  0  0  0
 13 61  1  0  0  0  0
 14 62  1  0  0  0  0
 15 63  1  6  0  0  0
 16 64  1  0  0  0  0
 16 65  1  0  0  0  0
 19 66  1  0  0  0  0
 20 67  1  0  0  0  0
 20 68  1  0  0  0  0
 24 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 34 75  1  0  0  0  0
 35 76  1  1  0  0  0
 36 77  1  6  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
 38 81  1  0  0  0  0
 38 82  1  0  0  0  0
 38 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007511

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]2(N=C(SC2([H])[H])C2=C([H])SC(=N2)C1([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C(\[H])=C(/[H])C([H])([H])C([H])([H])SC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H42N4O5S3/c1-5-6-7-8-9-13-24(35)39-14-11-10-12-20-15-22(34)30-16-23-31-21(17-40-23)26-33-29(4,18-41-26)28(37)32-25(19(2)3)27(36)38-20/h10,12,17,19-20,25H,5-9,11,13-16,18H2,1-4H3,(H,30,34)(H,32,37)/b12-10+/t20-,25+,29+/m1/s1

> <INCHI_KEY>
AXESYCSCGBQJBL-SZPBEECKSA-N

> <FORMULA>
C29H42N4O5S3

> <MOLECULAR_WEIGHT>
622.86

> <EXACT_MASS>
622.23173399

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
66.79137924904128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,8S,11S)-5-methyl-11-[(1E)-4-(octanoylsulfanyl)but-1-en-1-yl]-8-(propan-2-yl)-10-oxa-3,17-dithia-7,14,19,20-tetraazatricyclo[14.2.1.1^{2,5}]icosa-1(18),2(20),16(19)-triene-6,9,13-trione

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
5.157719677666668

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.61945257233392

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.360528362341304

> <JCHEM_PKA_STRONGEST_BASIC>
1.0564467816063252

> <JCHEM_POLAR_SURFACE_AREA>
126.82000000000001

> <JCHEM_REFRACTIVITY>
165.55760000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11S)-8-isopropyl-5-methyl-11-[(1E)-4-(octanoylsulfanyl)but-1-en-1-yl]-10-oxa-3,17-dithia-7,14,19,20-tetraazatricyclo[14.2.1.1^{2,5}]icosa-1(18),2(20),16(19)-triene-6,9,13-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 85  0  0  0  0  0  0  0  0999 V2000
    9.6167    2.6051   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8697    2.1977    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0561    0.7226    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5625   -0.1682   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0931   -0.0189   -0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795   -0.3651    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7822   -0.2709    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175   -0.6179    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882   -0.0294    2.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -1.8322    1.4244 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759   -2.6215   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948   -1.6577   -1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979   -1.1880   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052    0.0903   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841    0.6320    0.2350 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.6960    1.5165   -1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6382    0.9333    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4348   -0.4667   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3360    1.0870   -1.8673 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6994   -1.3481    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6424   -2.0474    1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3706   -1.7733    0.9310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890   -2.1560   -0.0268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7925   -3.2849   -0.9460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0836   -4.4826   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9828   -3.0141   -1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583   -1.0038   -0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253   -1.1752   -2.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265    0.0126   -0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9020    2.6882   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3902    1.8254   -1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0764    3.5962   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8051    2.4715    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3169    2.7423    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419    0.4862    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5206    0.4907    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1327   -0.0426   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7717   -1.2143   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9403    1.0471   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7930   -0.6623   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5512   -1.4210    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5170    0.3389    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615    0.7550   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883   -0.9603   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734   -3.0256   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649   -3.4519    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091   -0.8062   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -2.2318   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -1.8832   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982    0.8261   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1215    1.6901   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598   -0.1608    2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272    1.0166    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870    2.8371    2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658    3.9427    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534    4.9117    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6462    4.0002   -2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1726    1.6742    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3212    0.4885    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7544    1.4575    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3177   -1.3264   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3553   -0.4371   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -1.8213    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -2.6065    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124   -3.5270   -1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7937   -4.3289    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958   -5.4188   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1784   -4.7478   -0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220   -2.0236   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9313   -3.2587   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669   -3.7551   -2.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 28 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 35 39  1  0
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 25 21  1  0
 31 26  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
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 24 69  1  0
 29 70  1  0
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 29 72  1  0
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 34 75  1  0
 35 76  1  1
 36 77  1  6
 37 78  1  0
 37 79  1  0
 37 80  1  0
 38 81  1  0
 38 82  1  0
 38 83  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       9.617   2.605  -0.992  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.870   2.198   0.259  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.056   0.723   0.561  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.563  -0.168  -0.536  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.093  -0.019  -0.818  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.279  -0.365   0.409  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.782  -0.271   0.142  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.018  -0.618   1.367  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.288  -0.029   2.417  0.00  0.00           O+0
HETATM   10  S   UNK     0       2.740  -1.832   1.424  0.00  0.00           S+0
HETATM   11  C   UNK     0       2.376  -2.622  -0.136  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.695  -1.658  -1.090  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.398  -1.188  -0.538  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.205   0.090  -0.323  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.084   0.632   0.235  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.845   0.808   1.700  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.646   1.846   2.375  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.527   1.782   3.658  0.00  0.00           O+0
HETATM   19  N   UNK     0      -2.466   2.832   1.861  0.00  0.00           N+0
HETATM   20  C   UNK     0      -2.171   3.902   0.932  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.210   3.840  -0.170  0.00  0.00           C+0
HETATM   22  N   UNK     0      -3.993   2.798  -0.318  0.00  0.00           N+0
HETATM   23  C   UNK     0      -4.885   2.759  -1.267  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.948   3.874  -2.094  0.00  0.00           C+0
HETATM   25  S   UNK     0      -3.727   4.867  -1.436  0.00  0.00           S+0
HETATM   26  C   UNK     0      -5.696   1.517  -1.312  0.00  0.00           C+0
HETATM   27  N   UNK     0      -5.215   0.414  -0.873  0.00  0.00           N+0
HETATM   28  C   UNK     0      -6.190  -0.171   0.001  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.638   0.933   0.958  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.435  -0.467  -0.852  0.00  0.00           C+0
HETATM   31  S   UNK     0      -7.336   1.087  -1.867  0.00  0.00           S+0
HETATM   32  C   UNK     0      -5.699  -1.348   0.740  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.642  -2.047   1.262  0.00  0.00           O+0
HETATM   34  N   UNK     0      -4.371  -1.773   0.931  0.00  0.00           N+0
HETATM   35  C   UNK     0      -3.389  -2.156  -0.027  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.793  -3.285  -0.946  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.084  -4.483  -0.067  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.983  -3.014  -1.785  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.758  -1.004  -0.773  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.825  -1.175  -2.057  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.227   0.013  -0.119  0.00  0.00           O+0
HETATM   42  H   UNK     0       8.902   2.688  -1.834  0.00  0.00           H+0
HETATM   43  H   UNK     0      10.390   1.825  -1.180  0.00  0.00           H+0
HETATM   44  H   UNK     0      10.076   3.596  -0.802  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.805   2.471   0.210  0.00  0.00           H+0
HETATM   46  H   UNK     0       9.317   2.742   1.121  0.00  0.00           H+0
HETATM   47  H   UNK     0      10.142   0.486   0.701  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.521   0.491   1.489  0.00  0.00           H+0
HETATM   49  H   UNK     0       9.133  -0.043  -1.483  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.772  -1.214  -0.220  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.940   1.047  -1.092  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.793  -0.662  -1.667  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.551  -1.421   0.679  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.517   0.339   1.234  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.561   0.755  -0.193  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.588  -0.960  -0.701  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.273  -3.026  -0.648  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.665  -3.452   0.051  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.309  -0.806  -1.389  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.426  -2.232  -2.022  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.394  -1.883  -0.307  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.998   0.826  -0.548  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.121   1.690  -0.186  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.060  -0.161   2.207  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.227   1.017   1.869  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.487   2.837   2.184  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.166   3.943   0.541  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.353   4.912   1.411  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.646   4.000  -2.941  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.173   1.674   0.325  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.321   0.489   1.676  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.754   1.458   1.395  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.318  -1.326  -1.502  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.355  -0.437  -0.259  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.057  -1.821   1.964  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.496  -2.607   0.516  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.912  -3.527  -1.573  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.794  -4.329   0.974  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.596  -5.419  -0.440  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.178  -4.748  -0.050  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.022  -2.024  -2.246  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.931  -3.259  -1.229  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.967  -3.755  -2.640  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3   45   46                                             
CONECT    3    2    4   47   48                                             
CONECT    4    3    5   49   50                                             
CONECT    5    4    6   51   52                                             
CONECT    6    5    7   53   54                                             
CONECT    7    6    8   55   56                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   57   58                                             
CONECT   12   11   13   59   60                                             
CONECT   13   12   14   61                                                  
CONECT   14   13   15   62                                                  
CONECT   15   14   16   41   63                                             
CONECT   16   15   17   64   65                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   66                                                  
CONECT   20   19   21   67   68                                             
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25   69                                                  
CONECT   25   24   21                                                       
CONECT   26   23   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30   32                                             
CONECT   29   28   70   71   72                                             
CONECT   30   28   31   73   74                                             
CONECT   31   30   26                                                       
CONECT   32   28   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   75                                                  
CONECT   35   34   36   39   76                                             
CONECT   36   35   37   38   77                                             
CONECT   37   36   78   79   80                                             
CONECT   38   36   81   82   83                                             
CONECT   39   35   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   15                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   24                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   37                                                            
CONECT   80   37                                                            
CONECT   81   38                                                            
CONECT   82   38                                                            
CONECT   83   38                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  170    0
END

RDKit          3D

83 85  0  0  0  0  0  0  0  0999 V2000
    9.6167    2.6051   -0.9920 C   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

C₂₉H₄₂N₄O₅S₃

Average Mass

622.8600 Da

Monoisotopic Mass

622.23173 Da

IUPAC Name

(5R,8S,11S)-5-methyl-11-[(1E)-4-(octanoylsulfanyl)but-1-en-1-yl]-8-(propan-2-yl)-10-oxa-3,17-dithia-7,14,19,20-tetraazatricyclo[14.2.1.1^{2,5}]icosa-1(18),2(20),16(19)-triene-6,9,13-trione

Traditional Name

(5R,8S,11S)-8-isopropyl-5-methyl-11-[(1E)-4-(octanoylsulfanyl)but-1-en-1-yl]-10-oxa-3,17-dithia-7,14,19,20-tetraazatricyclo[14.2.1.1^{2,5}]icosa-1(18),2(20),16(19)-triene-6,9,13-trione

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)SCC\C=C\[C@@H]1CC(=O)NCC2=NC(=CS2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1

InChI Identifier

InChI=1S/C29H42N4O5S3/c1-5-6-7-8-9-13-24(35)39-14-11-10-12-20-15-22(34)30-16-23-31-21(17-40-23)26-33-29(4,18-41-26)28(37)32-25(19(2)3)27(36)38-20/h10,12,17,19-20,25H,5-9,11,13-16,18H2,1-4H3,(H,30,34)(H,32,37)/b12-10+/t20-,25+,29+/m1/s1

InChI Key

AXESYCSCGBQJBL-SZPBEECKSA-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
Hyrtios reticulatus	LOTUS Database	35616633
Symploca	NPAtlas	18205365

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	4.89	ALOGPS
logP	5.16	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	10.36	ChemAxon
pKa (Strongest Basic)	1.06	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	126.82 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	165.56 m³·mol⁻¹	ChemAxon
Polarizability	66.79 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA018921

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24747365

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24757913

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Taori K, Paul VJ, Luesch H: Structure and activity of largazole, a potent antiproliferative agent from the Floridian marine cyanobacterium Symploca sp. J Am Chem Soc. 2008 Feb 13;130(6):1806-7. doi: 10.1021/ja7110064. Epub 2008 Jan 19. [PubMed:18205365 ]

Showing NP-Card for Largazole (NP0007511)

MOL for NP0007511 (Largazole)

3D MOL for NP0007511 (Largazole)

3D SDF for NP0007511 (Largazole)

3D-SDF for NP0007511 (Largazole)

PDB for NP0007511 (Largazole)

3D PDB for NP0007511 (Largazole)

SMILES for NP0007511 (Largazole)

INCHI for NP0007511 (Largazole)

Structure for NP0007511 (Largazole)

3D Structure for NP0007511 (Largazole)