NP-MRD: Showing NP-Card for Ansamitocinoside P-2 (NP0005453)

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Record Information

Version

2.0

Created at

2020-12-09 02:41:12 UTC

Updated at

2021-07-15 16:52:03 UTC

NP-MRD ID

NP0005453

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ansamitocinoside P-2

Provided By

NPAtlas

Description

Ansamitocinoside P-2 is found in Actinosynnema pretiosum. Based on a literature review very few articles have been published on (1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]Hexacosa-10,12,14(26),16,18,22-hexaen-6-yl propanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118023D          

102106  0  0  0  0            999 V2000
   -1.0529    6.5581   -1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280    6.1928   -0.2899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8615    4.8132   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016    4.2582    1.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539    4.0863   -1.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244    2.7838   -0.9043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3930    1.7875   -1.8193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8294    1.6916   -1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759    2.6433   -1.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146    0.5395   -0.7988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862    0.6468   -0.5548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4360   -0.4773   -0.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5257   -0.5814    0.5899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5041   -1.5699   -0.0700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6430   -1.7153    0.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3238    0.6474    0.8692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2871    0.9044   -0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3693    1.7868    1.0592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7402    2.7812    0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    1.3871    0.8902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5998    0.5103    1.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149   -0.6604   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326   -0.8419    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -2.1346    0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -3.2206    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -3.0694   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631   -4.1540   -1.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516   -5.4419   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417   -1.7826   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6927   -1.5984   -2.1273 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8926   -2.6920    1.5034 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4747   -3.8719    0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -5.1030    1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096   -3.8811   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593   -2.6999   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2323   -2.0039   -0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812   -2.4069    0.1534 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1974   -3.2256   -0.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924   -4.4476    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036   -1.1857    0.7952 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1730   -1.2003    0.4920 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.0453    0.2763 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3066    1.2283    1.2223 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8354    0.9433    2.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8371   -0.3822    2.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113   -0.7766    3.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778   -1.2984    2.2360 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694    2.4730    0.6395 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6749    3.1366   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784    2.1094   -0.0047 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3281    1.4920   -1.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566    2.8318   -0.9973 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2861    3.7864   -2.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324    6.8854   -2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122    7.4001   -1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222    5.7072   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982    6.2348   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832    6.8909    0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    2.4522    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108    1.9595   -2.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081    0.8007   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174    1.4973   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2783   -1.0781    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9636   -2.5291   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7283   -1.1616   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3370   -2.1269    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8636    0.4962    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0009    1.4775    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4527    2.2650    2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0093    3.4332    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886    2.3089    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610    0.6236    2.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    0.0345    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -4.2627    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705   -5.4708   -1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6366   -6.1770   -1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -5.7354   -0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -3.1358    2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244   -2.0604    1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -5.2383    2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   -6.0277    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -5.0450    1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476   -4.8319   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790   -2.3486   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229   -1.0899   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -3.0074    0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113   -4.9768    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5004   -4.3637    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530   -5.0685   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2849   -0.6888   -0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703   -0.1416    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442    0.3247   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4003    1.4168    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1908   -2.0387    2.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538    3.1549    1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440    2.4975   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    4.1652   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6227    3.1933    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    1.5438    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296    3.4616   -2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    4.8435   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    3.8950   -2.8653 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
  3  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
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 13 14  1  0  0  0  0
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 16 18  1  0  0  0  0
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 10 22  1  0  0  0  0
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 20 11  1  0  0  0  0
 29 22  1  0  0  0  0
 47 40  1  0  0  0  0
 52 50  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
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  2 57  1  0  0  0  0
  2 58  1  0  0  0  0
  6 59  1  1  0  0  0
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 53101  1  0  0  0  0
 53102  1  0  0  0  0
M  END

     RDKit          3D

102106  0  0  0  0  0  0  0  0999 V2000
   -1.0529    6.5581   -1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280    6.1928   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615    4.8132   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016    4.2582    1.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539    4.0863   -1.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244    2.7838   -0.9043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3930    1.7875   -1.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    1.6916   -1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759    2.6433   -1.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146    0.5395   -0.7988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862    0.6468   -0.5548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4360   -0.4773   -0.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5257   -0.5814    0.5899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5041   -1.5699   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6430   -1.7153    0.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3693    1.7868    1.0592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7402    2.7812    0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    1.3871    0.8902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5998    0.5103    1.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149   -0.6604   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326   -0.8419    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8607   -3.2206    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3417   -1.7826   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6927   -1.5984   -2.1273 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8926   -2.6920    1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -3.8719    0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -5.1030    1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096   -3.8811   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593   -2.6999   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2323   -2.0039   -0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812   -2.4069    0.1534 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1974   -3.2256   -0.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924   -4.4476    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118023D          

102106  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0005453

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@]([H])(N2C3=C([H])C(=C([H])C(OC([H])([H])[H])=C3Cl)C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\[C@@]([H])(OC([H])([H])[H])[C@]3(O[H])N([H])C(=O)O[C@@]([H])(C3([H])[H])[C@@]([H])(C([H])([H])[H])[C@]3([H])O[C@@]3(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])C([H])([H])C2=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H49ClN2O14/c1-7-27(42)52-25-14-26(41)39(33-31(45)30(44)29(43)23(16-40)50-33)20-12-19(13-21(48-5)28(20)37)11-17(2)9-8-10-24(49-6)36(47)15-22(51-34(46)38-36)18(3)32-35(25,4)53-32/h8-10,12-13,18,22-25,29-33,40,43-45,47H,7,11,14-16H2,1-6H3,(H,38,46)/b10-8-,17-9-/t18-,22+,23-,24-,25+,29+,30+,31-,32+,33+,35+,36+/m1/s1

> <INCHI_KEY>
BTDUKKIERMMEAH-BKTHIDDHSA-N

> <FORMULA>
C36H49ClN2O14

> <MOLECULAR_WEIGHT>
769.24

> <EXACT_MASS>
768.287232

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
76.871240718648

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-8,23-dioxo-9-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl propanoate

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.6256825386666645

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.676912499163025

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.350694820137884

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9802658064270595

> <JCHEM_POLAR_SURFACE_AREA>
226.30999999999997

> <JCHEM_REFRACTIVITY>
186.24829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-8,23-dioxo-9-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102106  0  0  0  0  0  0  0  0999 V2000
   -1.0529    6.5581   -1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280    6.1928   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2244    2.7838   -0.9043 C   0  0  1  0  0  0  0  0  0  0  0  0
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 50 99  1  1
 53100  1  0
 53101  1  0
 53102  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      -1.053   6.558  -1.729  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.328   6.193  -0.290  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.862   4.813  -0.034  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.002   4.258   1.086  0.00  0.00           O+0
HETATM    5  O   UNK     0      -0.254   4.086  -1.022  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.224   2.784  -0.904  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.393   1.788  -1.819  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.829   1.692  -1.474  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.576   2.643  -1.774  0.00  0.00           O+0
HETATM   10  N   UNK     0      -2.415   0.540  -0.799  0.00  0.00           N+0
HETATM   11  C   UNK     0      -3.886   0.647  -0.555  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.436  -0.477  -0.182  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.526  -0.581   0.590  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.504  -1.570  -0.070  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.643  -1.715   0.683  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.324   0.647   0.869  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.287   0.904  -0.097  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.369   1.787   1.059  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.740   2.781   0.133  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.929   1.387   0.890  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.600   0.510   1.862  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.715  -0.660  -0.398  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.633  -0.842   0.443  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.199  -2.135   0.662  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.861  -3.221   0.032  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.935  -3.069  -0.807  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.563  -4.154  -1.411  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.052  -5.442  -1.132  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.342  -1.783  -1.006  0.00  0.00           C+0
HETATM   30 Cl   UNK     0      -3.693  -1.598  -2.127  0.00  0.00          Cl+0
HETATM   31  C   UNK     0       0.893  -2.692   1.503  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.475  -3.872   0.760  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.803  -5.103   1.535  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.710  -3.881  -0.532  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.159  -2.700  -1.215  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.232  -2.004  -0.912  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.181  -2.407   0.153  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.197  -3.226  -0.362  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.292  -4.448   0.251  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.804  -1.186   0.795  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.173  -1.200   0.492  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.139   0.045   0.276  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.307   1.228   1.222  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.835   0.943   2.502  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.837  -0.382   2.917  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.111  -0.777   3.877  0.00  0.00           O+0
HETATM   47  N   UNK     0       4.678  -1.298   2.236  0.00  0.00           N+0
HETATM   48  C   UNK     0       3.669   2.473   0.640  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.675   3.137  -0.242  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.378   2.109  -0.005  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.328   1.492  -1.251  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.757   2.832  -0.997  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.286   3.786  -2.002  0.00  0.00           C+0
HETATM   54  H   UNK     0      -2.032   6.885  -2.174  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.312   7.400  -1.803  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.622   5.707  -2.292  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.398   6.235  -0.021  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.783   6.891   0.400  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.005   2.452   0.136  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.211   1.960  -2.892  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.108   0.801  -1.593  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.317   1.497  -1.032  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.278  -1.078   1.564  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.964  -2.529  -0.236  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.728  -1.162  -1.082  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.337  -2.127   0.115  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.864   0.496   1.827  0.00  0.00           H+0
HETATM   68  H   UNK     0      -8.001   1.478   0.324  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.453   2.265   2.057  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.009   3.433   0.135  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.389   2.309   0.778  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.061   0.624   2.718  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.111   0.035   0.959  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.536  -4.263   0.213  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.971  -5.471  -1.374  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.637  -6.177  -1.719  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.142  -5.735  -0.068  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.517  -3.136   2.454  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.724  -2.060   1.829  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.084  -5.238   2.390  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.716  -6.028   0.929  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.818  -5.045   1.980  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.548  -4.832  -1.106  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.579  -2.349  -2.087  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.423  -1.090  -1.499  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.718  -3.007   0.957  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.311  -4.977   0.100  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.500  -4.364   1.339  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.053  -5.069  -0.263  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.285  -0.689  -0.357  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.070  -0.142   0.214  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.544   0.325  -0.713  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.400   1.417   1.277  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.191  -2.039   2.783  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.454   3.155   1.486  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.944   2.498  -1.130  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.436   4.165  -0.531  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.623   3.193   0.346  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.729   1.544   0.734  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.230   3.462  -2.503  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.384   4.843  -1.615  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.562   3.895  -2.865  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3   57   58                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   52   59                                             
CONECT    7    6    8   60   61                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   22                                                  
CONECT   11   10   12   20   62                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   16   63                                             
CONECT   14   13   15   64   65                                             
CONECT   15   14   66                                                       
CONECT   16   13   17   18   67                                             
CONECT   17   16   68                                                       
CONECT   18   16   19   20   69                                             
CONECT   19   18   70                                                       
CONECT   20   18   21   11   71                                             
CONECT   21   20   72                                                       
CONECT   22   10   23   29                                                  
CONECT   23   22   24   73                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   74                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   75   76   77                                             
CONECT   29   26   30   22                                                  
CONECT   30   29                                                            
CONECT   31   24   32   78   79                                             
CONECT   32   31   33   34                                                  
CONECT   33   32   80   81   82                                             
CONECT   34   32   35   83                                                  
CONECT   35   34   36   84                                                  
CONECT   36   35   37   85                                                  
CONECT   37   36   38   40   86                                             
CONECT   38   37   39                                                       
CONECT   39   38   87   88   89                                             
CONECT   40   37   41   42   47                                             
CONECT   41   40   90                                                       
CONECT   42   40   43   91   92                                             
CONECT   43   42   44   48   93                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   40   94                                                  
CONECT   48   43   49   50   95                                             
CONECT   49   48   96   97   98                                             
CONECT   50   48   51   52   99                                             
CONECT   51   50   52                                                       
CONECT   52   51   53    6   50                                             
CONECT   53   52  100  101  102                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    2                                                            
CONECT   59    6                                                            
CONECT   60    7                                                            
CONECT   61    7                                                            
CONECT   62   11                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   18                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   23                                                            
CONECT   74   25                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
CONECT   90   41                                                            
CONECT   91   42                                                            
CONECT   92   42                                                            
CONECT   93   43                                                            
CONECT   94   47                                                            
CONECT   95   48                                                            
CONECT   96   49                                                            
CONECT   97   49                                                            
CONECT   98   49                                                            
CONECT   99   50                                                            
CONECT  100   53                                                            
CONECT  101   53                                                            
CONECT  102   53                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  212    0
END

RDKit          3D

102106  0  0  0  0  0  0  0  0999 V2000
   -1.0529    6.5581   -1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280    6.1928   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615    4.8132   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016    4.2582    1.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539    4.0863   -1.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244    2.7838   -0.9043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3930    1.7875   -1.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    1.6916   -1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759    2.6433   -1.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146    0.5395   -0.7988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862    0.6468   -0.5548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4360   -0.4773   -0.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5257   -0.5814    0.5899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5041   -1.5699   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6430   -1.7153    0.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2871    0.9044   -0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7402    2.7812    0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    1.3871    0.8902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5998    0.5103    1.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149   -0.6604   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326   -0.8419    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -2.1346    0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -3.2206    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -3.0694   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631   -4.1540   -1.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516   -5.4419   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417   -1.7826   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6927   -1.5984   -2.1273 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8926   -2.6920    1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -3.8719    0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -5.1030    1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096   -3.8811   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593   -2.6999   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2323   -2.0039   -0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812   -2.4069    0.1534 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1974   -3.2256   -0.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924   -4.4476    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036   -1.1857    0.7952 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1730   -1.2003    0.4920 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.0453    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066    1.2283    1.2223 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8354    0.9433    2.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8371   -0.3822    2.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113   -0.7766    3.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778   -1.2984    2.2360 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694    2.4730    0.6395 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6749    3.1366   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784    2.1094   -0.0047 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3281    1.4920   -1.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566    2.8318   -0.9973 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2861    3.7864   -2.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324    6.8854   -2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3982    6.2348   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1415   -5.7354   -0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -3.1358    2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244   -2.0604    1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -5.2383    2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   -6.0277    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -5.0450    1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476   -4.8319   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790   -2.3486   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229   -1.0899   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5004   -4.3637    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530   -5.0685   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2849   -0.6888   -0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703   -0.1416    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4003    1.4168    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1908   -2.0387    2.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538    3.1549    1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440    2.4975   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    4.1652   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6227    3.1933    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    1.5438    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3838    4.8435   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    3.8950   -2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-Chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1,.0,]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl propanoic acid	Generator

Chemical Formula

C₃₆H₄₉ClN₂O₁₄

Average Mass

769.2400 Da

Monoisotopic Mass

768.28723 Da

IUPAC Name

(1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-8,23-dioxo-9-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(=O)O[C@H]1CC(=O)N(C2OC(CO)C(O)C(O)C2O)C2=C(Cl)C(OC)=CC(C\C(C)=C/C=C\[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]13C)=C2

InChI Identifier

InChI=1S/C36H49ClN2O14/c1-7-27(42)52-25-14-26(41)39(33-31(45)30(44)29(43)23(16-40)50-33)20-12-19(13-21(48-5)28(20)37)11-17(2)9-8-10-24(49-6)36(47)15-22(51-34(46)38-36)18(3)32-35(25,4)53-32/h8-10,12-13,18,22-25,29-33,40,43-45,47H,7,11,14-16H2,1-6H3,(H,38,46)/b10-8-,17-9-/t18-,22+,23?,24-,25+,29?,30?,31?,32+,33?,35+,36+/m1/s1

InChI Key

BTDUKKIERMMEAH-BKTHIDDHSA-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
Actinosynnema pretiosum	NPAtlas	15303496

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	1.66	ALOGPS
logP	1.63	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	11.35	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	226.31 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	186.25 m³·mol⁻¹	ChemAxon
Polarizability	76.87 Å³	ChemAxon
Number of Rings	5	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

NPA011680

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

139586340

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ansamitocinoside P-2 (NP0005453)

MOL for NP0005453 (Ansamitocinoside P-2)

3D MOL for NP0005453 (Ansamitocinoside P-2)

3D SDF for NP0005453 (Ansamitocinoside P-2)

3D-SDF for NP0005453 (Ansamitocinoside P-2)

PDB for NP0005453 (Ansamitocinoside P-2)

3D PDB for NP0005453 (Ansamitocinoside P-2)

SMILES for NP0005453 (Ansamitocinoside P-2)

INCHI for NP0005453 (Ansamitocinoside P-2)

Structure for NP0005453 (Ansamitocinoside P-2)

3D Structure for NP0005453 (Ansamitocinoside P-2)