NP-MRD: Showing NP-Card for Antibiotic FA 2097 (NP0062134)

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Record Information

Version

2.0

Created at

2022-04-28 06:47:42 UTC

Updated at

2022-04-28 06:47:42 UTC

NP-MRD ID

NP0062134

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antibiotic FA 2097

Description

(1R,3S,5S,8R,9S,13S,14S)-8-hydroxy-14-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-4,10-dioxa-15,16-dithia-11,18-diazapentacyclo[11.3.2.0¹,¹¹.0³,⁵.0³,⁹]Octadec-6-ene-12,17-dione belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Antibiotic FA 2097 is found in Eupenicillium abidjanum IFO 8939. Based on a literature review very few articles have been published on (1R,3S,5S,8R,9S,13S,14S)-8-hydroxy-14-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-4,10-dioxa-15,16-dithia-11,18-diazapentacyclo[11.3.2.0¹,¹¹.0³,⁵.0³,⁹]Octadec-6-ene-12,17-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208472D          

 33 38  0  0  1  0            999 V2000
    7.4693    1.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5451    1.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8163    2.4193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9656    2.2421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9760    1.3736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6637    0.8690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5267    0.0554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2339    0.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931    1.1122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3257    2.0256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1087    2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    1.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415    2.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544    1.1093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    0.5676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7799    0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587   -0.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    1.3409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7727    2.1683    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    2.5569    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444    1.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    0.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633    0.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    1.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    1.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801    1.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238    1.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821    0.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050   -0.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -0.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504   -0.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    0.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508    3.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  5  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 20  1  0  0  0  0
 18 21  1  6  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
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 31  1  0  0  0  0
 14 32  1  0  0  0  0
  4 33  1  1  0  0  0
  3 33  1  1  0  0  0
M  END

     RDKit          3D

 55 60  0  0  0  0  0  0  0  0999 V2000
   -7.6811   -1.0018   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6587   -0.3267   -0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142   -0.3377   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6258   -1.1903   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2302   -1.1187   -0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088   -0.2366   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758    0.0597   -0.2705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5657    0.1939   -2.0691 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980    0.8042   -1.9901 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547   -0.3832   -0.9224 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8103   -0.3953   -1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535    0.8594   -0.7800 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5962    1.9922   -1.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838    1.2711   -1.2583 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7215    1.8222   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6447    1.3819    0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6102    0.3599    1.2930 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4709    0.0708    2.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068    0.9528    0.6965 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2914    0.2469    1.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382   -0.0293    0.4941 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414    0.0058    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116    0.7115    1.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581   -0.8880    0.3885 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5319   -1.9134   -0.2693 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -3.2854   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238   -1.7395   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -2.5915   -1.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642    0.5962    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717    1.5258    1.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188    0.5746    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2937    1.4062    1.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5794    2.7489    1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5748   -2.0989   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8072   -0.6546   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6783   -0.7139   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1461   -1.9063   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847   -1.7873   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902    1.0910    0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451   -1.2945   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164   -0.3435   -2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    0.7171   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661    2.5686   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    1.7624    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474   -0.5761    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -0.3983    2.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380    2.0285    0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004   -1.2505    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908   -3.5344   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421   -4.0131   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918   -3.3503    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968    2.1515    1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5649    2.9120    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8193    3.1445    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4439    3.3995    2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 31  2  0
 31 32  1  0
 32 33  1  0
 31 29  1  0
 29 30  1  0
 29  6  2  0
  6  5  1  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
  4  3  1  0
 24  7  1  0
 21 10  1  0
 27 10  1  0
 14 12  1  0
 19 12  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 33 53  1  0
 33 54  1  0
 33 55  1  0
 30 52  1  0
  5 38  1  0
  4 37  1  0
  7 39  1  1
 11 40  1  0
 11 41  1  0
 14 42  1  6
 15 43  1  0
 16 44  1  0
 17 45  1  6
 18 46  1  0
 19 47  1  6
 24 48  1  1
 26 49  1  0
 26 50  1  0
 26 51  1  0
M  END


  Mrv1652304282208472D          

 33 38  0  0  1  0            999 V2000
    7.4693    1.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5451    1.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8163    2.4193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9656    2.2421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9760    1.3736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6637    0.8690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5267    0.0554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2339    0.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931    1.1122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3257    2.0256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1087    2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    1.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415    2.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544    1.1093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    0.5676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7799    0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587   -0.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    1.3409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7727    2.1683    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    2.5569    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444    1.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    0.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633    0.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    1.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    1.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801    1.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238    1.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821    0.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050   -0.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -0.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504   -0.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    0.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508    3.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  5  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 20  1  0  0  0  0
 18 21  1  6  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
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 31  1  0  0  0  0
 14 32  1  0  0  0  0
  4 33  1  1  0  0  0
  3 33  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0062134

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C(O)=C(C=C1)[C@@H]1SS[C@@]23C[C@]45O[C@H]4C=C[C@@H](O)[C@@H]5ON2C(=O)[C@@H]1N(C)C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O8S2/c1-22-13-16(9-4-6-11(28-2)15(29-3)14(9)25)32-33-21(19(22)27)8-20-12(30-20)7-5-10(24)17(20)31-23(21)18(13)26/h4-7,10,12-13,16-17,24-25H,8H2,1-3H3/t10-,12+,13-,16+,17+,20+,21-/m1/s1

> <INCHI_KEY>
XOFUALCAHMHEHU-MVMWFNCZSA-N

> <FORMULA>
C21H22N2O8S2

> <MOLECULAR_WEIGHT>
494.53

> <EXACT_MASS>
494.081758024

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
47.16852389241144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5S,8R,9S,13S,14S)-8-hydroxy-14-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-4,10-dioxa-15,16-dithia-11,18-diazapentacyclo[11.3.2.0^{1,11}.0^{3,5}.0^{3,9}]octadec-6-ene-12,17-dione

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.1021779910000002

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.2640798013161

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.70889763981914

> <JCHEM_PKA_STRONGEST_BASIC>
-3.388180939648043

> <JCHEM_POLAR_SURFACE_AREA>
121.30000000000003

> <JCHEM_REFRACTIVITY>
118.5764

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5S,8R,9S,13S,14S)-8-hydroxy-14-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-4,10-dioxa-15,16-dithia-11,18-diazapentacyclo[11.3.2.0^{1,11}.0^{3,5}.0^{3,9}]octadec-6-ene-12,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      13.943   2.086   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.084   3.660   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.724   4.516   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.136   4.185   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.155   2.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.439   1.622   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.183   0.103   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.770   1.786   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       8.200   2.076   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       8.075   3.781   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.536   4.473   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.617   3.505   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.491   4.555   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       6.448   2.071   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       5.398   1.060   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.056   0.826   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.576  -0.623   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.605   2.503   0.000  0.00  0.00           C+0
HETATM   19  S   UNK     0       5.176   4.048   0.000  0.00  0.00           S+0
HETATM   20  S   UNK     0       6.691   4.773   0.000  0.00  0.00           S+0
HETATM   21  C   UNK     0       3.070   2.389   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.401   1.002   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.865   0.887   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.002   2.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.667   3.547   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.203   3.662   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.538   2.046   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.207   0.659   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.196  -0.500   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.340  -0.614   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.267  -0.271   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.828   1.386   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.668   5.651   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   33                                                  
CONECT    4    3    5   11   33                                             
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11   12   20                                             
CONECT   11   10    4                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   32                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15    9   17                                                  
CONECT   17   16                                                            
CONECT   18   15   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   10                                                       
CONECT   21   18   22   26                                                  
CONECT   22   21   23   31                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24   28                                                       
CONECT   28   27                                                            
CONECT   29   23   30                                                       
CONECT   30   29                                                            
CONECT   31   22                                                            
CONECT   32   14                                                            
CONECT   33    4    3                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂N₂O₈S₂

Average Mass

494.5300 Da

Monoisotopic Mass

494.08176 Da

IUPAC Name

(1R,3S,5S,8R,9S,13S,14S)-8-hydroxy-14-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-4,10-dioxa-15,16-dithia-11,18-diazapentacyclo[11.3.2.0^{1,11}.0^{3,5}.0^{3,9}]octadec-6-ene-12,17-dione

Traditional Name

(1R,3S,5S,8R,9S,13S,14S)-8-hydroxy-14-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-4,10-dioxa-15,16-dithia-11,18-diazapentacyclo[11.3.2.0^{1,11}.0^{3,5}.0^{3,9}]octadec-6-ene-12,17-dione

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(O)=C(C=C1)[C@@H]1SS[C@@]23C[C@]45O[C@H]4C=C[C@@H](O)[C@@H]5ON2C(=O)[C@@H]1N(C)C3=O

InChI Identifier

InChI=1S/C21H22N2O8S2/c1-22-13-16(9-4-6-11(28-2)15(29-3)14(9)25)32-33-21(19(22)27)8-20-12(30-20)7-5-10(24)17(20)31-23(21)18(13)26/h4-7,10,12-13,16-17,24-25H,8H2,1-3H3/t10-,12+,13-,16+,17+,20+,21-/m1/s1

InChI Key

XOFUALCAHMHEHU-MVMWFNCZSA-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
Eupenicillium abidjanum IFO 8939	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Methoxyphenol
Dimethoxybenzene
O-dimethoxybenzene
Thiodioxopiperazine
Anisole
Dioxopiperazine
Phenoxy compound
Phenol ether
2,5-dioxopiperazine
Methoxybenzene
N-alkylpiperazine
N-methylpiperazine
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
1,4-diazinane
1,2-oxazinane
Piperazine
Oxazinane
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary alcohol
Organic disulfide
Oxacycle
Azacycle
Ether
Oxirane
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Organic nitrogen compound
Alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	1.23	ALOGPS
logP	1.1	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.71	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	121.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	118.58 m³·mol⁻¹	ChemAxon
Polarizability	47.17 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162936638

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Antibiotic FA 2097 (NP0062134)

MOL for NP0062134 (Antibiotic FA 2097)

3D MOL for NP0062134 (Antibiotic FA 2097)

3D SDF for NP0062134 (Antibiotic FA 2097)

3D-SDF for NP0062134 (Antibiotic FA 2097)

PDB for NP0062134 (Antibiotic FA 2097)

3D PDB for NP0062134 (Antibiotic FA 2097)

SMILES for NP0062134 (Antibiotic FA 2097)

INCHI for NP0062134 (Antibiotic FA 2097)

Structure for NP0062134 (Antibiotic FA 2097)

3D Structure for NP0062134 (Antibiotic FA 2097)