NP-MRD: Showing NP-Card for Safracin B (NP0021916)

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Record Information

Version

1.0

Created at

2021-01-06 07:09:50 UTC

Updated at

2021-07-15 17:37:38 UTC

NP-MRD ID

NP0021916

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Safracin B

Provided By

NPAtlas

Description

Safracin B is found in Pseudomonas fluorescens. It was first documented in 1983 (PMID: 6643278). Based on a literature review very few articles have been published on Safracin B (PMID: 26456466) (PMID: 22187429) (PMID: 17981978).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105193D          

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M  END

     RDKit          3D

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


  Mrv1652306242105193D          

 75 79  0  0  0  0            999 V2000
   -5.8886   -3.1403    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235   -3.0929   -0.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898   -2.4527   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -2.3474   -2.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329   -2.9052   -3.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -1.6752   -2.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -1.5694   -3.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559   -1.1205   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -1.2376    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228   -1.9087    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286   -2.0044    1.3233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -0.6496    1.2097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4936    0.8154    1.2385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8466    1.2885    1.3651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377    2.7016    1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841    3.5156    1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069    3.2031    1.5289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4221    2.7204    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297    4.6330    1.5400 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.0526   -1.0706    1.0875 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628   -1.4482    2.2241 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2260   -2.7797    2.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096   -0.5634    2.3607 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2509   -1.2492    1.9006 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8092   -0.6435    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174   -0.8998    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569   -0.3612   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735   -0.6572   -1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    0.4574   -1.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627    0.9889   -2.8483 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1407    2.2273   -2.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947    0.7165   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780    1.5452   -2.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703    0.1763   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782    0.4717    0.2137 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7493   -0.6980   -0.0737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1248   -0.4782   -1.2575 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7216    0.6566    1.6708 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.5739    1.7484    2.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1093   -2.1220    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3630   -3.7660    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8805   -3.6341    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968   -3.9633   -3.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -2.9382   -3.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033   -2.3096   -4.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287   -1.0978    2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    1.2484    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497    1.3895    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303    0.6202    1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965    2.8603    2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4446    2.6362    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1119    1.7728   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4846    3.4693   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484    5.0840    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3856    5.0414    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378   -1.4111    3.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -3.3529    2.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -0.2865    3.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345   -1.1117    2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296   -2.3528    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074   -1.5398    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7198    0.0603   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3271   -1.7123   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2300   -0.4981   -2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6462    2.4671   -1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019    3.0601   -3.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9547    2.1240   -3.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    1.8395   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2653    1.4003   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419   -1.5600   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595    0.5772   -1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460   -1.0008   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    1.7210    3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706    2.6939    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897    1.6784    1.5992 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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  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
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 10  3  1  0  0  0  0
 36 20  1  0  0  0  0
 37  8  1  0  0  0  0
 38 23  1  0  0  0  0
 34 25  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
 12 46  1  1  0  0  0
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 17 50  1  1  0  0  0
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 19 55  1  0  0  0  0
 21 56  1  1  0  0  0
 22 57  1  0  0  0  0
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 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 26 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 33 68  1  0  0  0  0
 35 69  1  6  0  0  0
 36 70  1  6  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021916

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=C([H])C(=C1OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])[C@]2([H])[C@@]2([H])N([C@@]1([H])O[H])[C@]([H])(C1=C(C(=O)C(=C(OC([H])([H])[H])C1=O)C([H])([H])[H])C2([H])[H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H36N4O7/c1-11-7-14-8-17-28(37)32-16(21(31(17)4)19(14)23(34)25(11)38-5)9-15-20(18(32)10-30-27(36)13(3)29)24(35)26(39-6)12(2)22(15)33/h7,13,16-18,21,28,34,37H,8-10,29H2,1-6H3,(H,30,36)/t13-,16-,17+,18-,21+,28-/m0/s1

> <INCHI_KEY>
GKUZBRIJGIGFKC-ZWWMATSUSA-N

> <FORMULA>
C28H36N4O7

> <MOLECULAR_WEIGHT>
540.617

> <EXACT_MASS>
540.258399515

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
57.71651367240089

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-N-{[(1S,2S,10R,12S,13R)-12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl}propanamide

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
0.7639535950499973

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.957810320503278

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.361168773632855

> <JCHEM_PKA_STRONGEST_BASIC>
7.975128950735985

> <JCHEM_POLAR_SURFACE_AREA>
154.66

> <JCHEM_REFRACTIVITY>
145.00409999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-N-{[(1S,2S,10R,12S,13R)-12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl}propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
   -5.8886   -3.1403    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235   -3.0929   -0.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898   -2.4527   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -2.3474   -2.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329   -2.9052   -3.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -1.6752   -2.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -1.5694   -3.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559   -1.1205   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -1.2376    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228   -1.9087    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286   -2.0044    1.3233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -0.6496    1.2097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4936    0.8154    1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    1.2885    1.3651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377    2.7016    1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841    3.5156    1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069    3.2031    1.5289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4221    2.7204    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297    4.6330    1.5400 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526   -1.0706    1.0875 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628   -1.4482    2.2241 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2260   -2.7797    2.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096   -0.5634    2.3607 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2509   -1.2492    1.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092   -0.6435    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174   -0.8998    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569   -0.3612   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735   -0.6572   -1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    0.4574   -1.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627    0.9889   -2.8483 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1407    2.2273   -2.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947    0.7165   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780    1.5452   -2.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703    0.1763   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782    0.4717    0.2137 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7493   -0.6980   -0.0737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1248   -0.4782   -1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7216    0.6566    1.6708 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739    1.7484    2.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1093   -2.1220    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3630   -3.7660    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7968   -3.9633   -3.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7287   -1.0978    2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    1.2484    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497    1.3895    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303    0.6202    1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965    2.8603    2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4446    2.6362    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1119    1.7728   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4846    3.4693   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484    5.0840    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8678   -3.3529    2.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -0.2865    3.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345   -1.1117    2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296   -2.3528    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074   -1.5398    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7198    0.0603   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3271   -1.7123   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2300   -0.4981   -2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6462    2.4671   -1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019    3.0601   -3.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9547    2.1240   -3.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    1.8395   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2653    1.4003   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419   -1.5600   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595    0.5772   -1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460   -1.0008   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    1.7210    3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706    2.6939    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897    1.6784    1.5992 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
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
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  9 10  1  0
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  9 12  1  0
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 35 38  1  0
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 10  3  1  0
 36 20  1  0
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 38 23  1  0
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  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
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 12 46  1  1
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 33 68  1  0
 35 69  1  6
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 37 71  1  0
 37 72  1  0
 39 73  1  0
 39 74  1  0
 39 75  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.889  -3.140   0.358  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.223  -3.093  -0.877  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.990  -2.453  -1.007  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.442  -2.347  -2.207  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.133  -2.905  -3.409  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.153  -1.675  -2.300  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.619  -1.569  -3.439  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.456  -1.121  -1.133  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.033  -1.238   0.056  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.323  -1.909   0.183  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.829  -2.004   1.323  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.298  -0.650   1.210  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.494   0.815   1.238  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.847   1.289   1.365  0.00  0.00           N+0
HETATM   15  C   UNK     0      -3.138   2.702   1.401  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.184   3.516   1.319  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.507   3.203   1.529  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.422   2.720   0.427  0.00  0.00           C+0
HETATM   19  N   UNK     0      -4.530   4.633   1.540  0.00  0.00           N+0
HETATM   20  N   UNK     0       0.053  -1.071   1.087  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.763  -1.448   2.224  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.226  -2.780   2.119  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.010  -0.563   2.361  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.251  -1.249   1.901  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.809  -0.644   0.644  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.117  -0.900   0.256  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.657  -0.361  -0.893  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.074  -0.657  -1.285  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.913   0.457  -1.704  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.463   0.989  -2.848  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.141   2.227  -2.892  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.595   0.717  -1.314  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.878   1.545  -2.158  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.070   0.176  -0.172  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.678   0.472   0.214  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.749  -0.698  -0.074  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.125  -0.478  -1.258  0.00  0.00           C+0
HETATM   38  N   UNK     0       1.722   0.657   1.671  0.00  0.00           N+0
HETATM   39  C   UNK     0       2.574   1.748   2.038  0.00  0.00           C+0
HETATM   40  H   UNK     0      -6.109  -2.122   0.728  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.363  -3.766   1.104  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.880  -3.634   0.195  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.797  -3.963  -3.488  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.218  -2.938  -3.175  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.903  -2.310  -4.307  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.729  -1.098   2.118  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.963   1.248   2.155  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.050   1.389   0.402  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.630   0.620   1.433  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.896   2.860   2.524  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.445   2.636   0.842  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.112   1.773  -0.015  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.485   3.469  -0.395  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.648   5.084   1.228  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.386   5.041   1.072  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.138  -1.411   3.140  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.868  -3.353   2.829  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.062  -0.287   3.455  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.035  -1.112   2.678  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.130  -2.353   1.780  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.707  -1.540   0.885  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.720   0.060  -0.745  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.327  -1.712  -1.048  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.230  -0.498  -2.367  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.646   2.467  -1.920  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.502   3.060  -3.244  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.955   2.124  -3.654  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.928   1.839  -2.046  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.265   1.400  -0.210  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.442  -1.560  -0.323  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.160   0.577  -1.588  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.346  -1.001  -2.158  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.706   1.721   3.134  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.071   2.694   1.789  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.590   1.678   1.599  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   43   44   45                                             
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   37                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11    3                                                  
CONECT   11   10                                                            
CONECT   12    9   13   20   46                                             
CONECT   13   12   14   47   48                                             
CONECT   14   13   15   49                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   50                                             
CONECT   18   17   51   52   53                                             
CONECT   19   17   54   55                                                  
CONECT   20   12   21   36                                                  
CONECT   21   20   22   23   56                                             
CONECT   22   21   57                                                       
CONECT   23   21   24   38   58                                             
CONECT   24   23   25   59   60                                             
CONECT   25   24   26   34                                                  
CONECT   26   25   27   61                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   62   63   64                                             
CONECT   29   27   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   65   66   67                                             
CONECT   32   29   33   34                                                  
CONECT   33   32   68                                                       
CONECT   34   32   35   25                                                  
CONECT   35   34   36   38   69                                             
CONECT   36   35   37   20   70                                             
CONECT   37   36    8   71   72                                             
CONECT   38   35   39   23                                                  
CONECT   39   38   73   74   75                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   26                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   33                                                            
CONECT   69   35                                                            
CONECT   70   36                                                            
CONECT   71   37                                                            
CONECT   72   37                                                            
CONECT   73   39                                                            
CONECT   74   39                                                            
CONECT   75   39                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  158    0
END

RDKit          3D

75 79  0  0  0  0  0  0  0  0999 V2000
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   -5.2235   -3.0929   -0.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898   -2.4527   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -2.3474   -2.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329   -2.9052   -3.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -1.6752   -2.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -1.5694   -3.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559   -1.1205   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -1.2376    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228   -1.9087    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286   -2.0044    1.3233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -0.6496    1.2097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4936    0.8154    1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    1.2885    1.3651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377    2.7016    1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841    3.5156    1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2509   -1.2492    1.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092   -0.6435    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174   -0.8998    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569   -0.3612   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735   -0.6572   -1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    0.4574   -1.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627    0.9889   -2.8483 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1407    2.2273   -2.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947    0.7165   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780    1.5452   -2.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703    0.1763   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782    0.4717    0.2137 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7493   -0.6980   -0.0737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1248   -0.4782   -1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7216    0.6566    1.6708 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739    1.7484    2.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1093   -2.1220    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3630   -3.7660    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8805   -3.6341    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968   -3.9633   -3.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -2.9382   -3.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033   -2.3096   -4.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287   -1.0978    2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    1.2484    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497    1.3895    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303    0.6202    1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965    2.8603    2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4446    2.6362    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1119    1.7728   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4846    3.4693   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484    5.0840    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3856    5.0414    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378   -1.4111    3.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -3.3529    2.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -0.2865    3.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345   -1.1117    2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296   -2.3528    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074   -1.5398    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7198    0.0603   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3271   -1.7123   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2300   -0.4981   -2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6462    2.4671   -1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019    3.0601   -3.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9547    2.1240   -3.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    1.8395   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2653    1.4003   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419   -1.5600   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595    0.5772   -1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460   -1.0008   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    1.7210    3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706    2.6939    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897    1.6784    1.5992 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
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
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 15 17  1  0
 17 18  1  0
 17 19  1  0
 12 20  1  0
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 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 10  3  1  0
 36 20  1  0
 37  8  1  0
 38 23  1  0
 34 25  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
  5 44  1  0
  5 45  1  0
 12 46  1  1
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 35 69  1  6
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 37 71  1  0
 37 72  1  0
 39 73  1  0
 39 74  1  0
 39 75  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-Amino-N-{[(1S,2S,10R,13R)-12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0,.0,.0,]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl}propanimidate	Generator

Chemical Formula

C₂₈H₃₆N₄O₇

Average Mass

540.6170 Da

Monoisotopic Mass

540.25840 Da

IUPAC Name

(2S)-2-amino-N-{[(1S,2S,10R,12S,13R)-12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl}propanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(C)C=C2C[C@@H]3C(O)N4[C@@H](CC5=C([C@@H]4CNC(=O)[C@H](C)N)C(=O)C(OC)=C(C)C5=O)[C@@H](N3C)C2=C1O

InChI Identifier

InChI=1S/C28H36N4O7/c1-11-7-14-8-17-28(37)32-16(21(31(17)4)19(14)23(34)25(11)38-5)9-15-20(18(32)10-30-27(36)13(3)29)24(35)26(39-6)12(2)22(15)33/h7,13,16-18,21,28,34,37H,8-10,29H2,1-6H3,(H,30,36)/t13-,16-,17+,18-,21+,28?/m0/s1

InChI Key

GKUZBRIJGIGFKC-ZWWMATSUSA-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
Pseudomonas fluorescens	NPAtlas	6643278

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	0.33	ALOGPS
logP	0.76	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.36	ChemAxon
pKa (Strongest Basic)	7.98	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	154.66 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	145 m³·mol⁻¹	ChemAxon
Polarizability	57.72 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA020412

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438717

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588822

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ikeda Y, Matsuki H, Ogawa T, Munakata T: Safracins, new antitumor antibiotics. II. Physicochemical properties and chemical structures. J Antibiot (Tokyo). 1983 Oct;36(10):1284-9. doi: 10.7164/antibiotics.36.1284. [PubMed:6643278 ]
Tang GL, Tang MC, Song LQ, Zhang Y: Biosynthesis of Tetrahydroisoquinoline Antibiotics. Curr Top Med Chem. 2016;16(15):1717-26. doi: 10.2174/1568026616666151012112329. [PubMed:26456466 ]
Tang MC, Fu CY, Tang GL: Characterization of SfmD as a Heme peroxidase that catalyzes the regioselective hydroxylation of 3-methyltyrosine to 3-hydroxy-5-methyltyrosine in saframycin A biosynthesis. J Biol Chem. 2012 Feb 10;287(7):5112-21. doi: 10.1074/jbc.M111.306316. Epub 2011 Dec 20. [PubMed:22187429 ]
Li L, Deng W, Song J, Ding W, Zhao QF, Peng C, Song WW, Tang GL, Liu W: Characterization of the saframycin A gene cluster from Streptomyces lavendulae NRRL 11002 revealing a nonribosomal peptide synthetase system for assembling the unusual tetrapeptidyl skeleton in an iterative manner. J Bacteriol. 2008 Jan;190(1):251-63. doi: 10.1128/JB.00826-07. Epub 2007 Nov 2. [PubMed:17981978 ]

Showing NP-Card for Safracin B (NP0021916)

MOL for NP0021916 (Safracin B)

3D MOL for NP0021916 (Safracin B)

3D SDF for NP0021916 (Safracin B)

3D-SDF for NP0021916 (Safracin B)

PDB for NP0021916 (Safracin B)

3D PDB for NP0021916 (Safracin B)

SMILES for NP0021916 (Safracin B)

INCHI for NP0021916 (Safracin B)

Structure for NP0021916 (Safracin B)

3D Structure for NP0021916 (Safracin B)