NP-MRD: Showing NP-Card for Lolicine-B 11-O-propionate (NP0001817)

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Record Information

Version

1.0

Created at

2020-10-21 16:45:24 UTC

Updated at

2021-07-15 16:45:21 UTC

NP-MRD ID

NP0001817

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lolicine-B 11-O-propionate

Provided By

NPAtlas

Description

Lolicine-B 11-O-propionate is found in Neotyphodium. It was first documented in 1998 (PMID: 10554283). Based on a literature review very few articles have been published on (2S,3S,6S,8S,10R,11R,12R,15S,21R,25R)-11-formyl-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]Hentriaconta-1(17),18(30),19(27),28-tetraen-10-yl propanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117063D          

104111  0  0  0  0            999 V2000
    6.6223    4.9676    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    4.3428    0.5954 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6672    2.8716    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6409    2.3750    1.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    1.9994   -0.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898    0.6265   -0.0986 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3252    0.1010   -1.4787 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0275   -1.2214   -1.2356 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5325   -1.0327   -1.2013 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2216   -2.3811   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0616   -0.4915   -2.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9627   -0.2099   -0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5594   -1.7960   -0.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068   -1.6025    0.0006 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3972   -2.6354    0.6695 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9681   -2.3957    0.1477 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4555   -1.0377    0.5638 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2128   -1.0823    2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.0075    0.0521 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9030    1.4009    0.1659 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6845    1.4764   -0.7897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2878    0.5990   -0.1632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6753    0.5047   -0.6641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1145   -0.6512    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -1.4286    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -2.4617    1.3263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524   -2.3212    1.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441   -3.0992    2.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -2.7505    2.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4519   -1.6343    1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5717   -0.8628    0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317   -1.2158    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558    0.3687    0.1033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3390    0.7380    0.4141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3085   -0.4462    0.4381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8832   -1.2661    1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5779   -1.6761    2.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5730    0.3183    0.5766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7650   -0.5098    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7767    0.8032    1.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4175    1.4595   -0.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0847    1.5890   -0.5666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9559    1.0900   -1.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6328    3.0296   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282   -0.8482   -0.1257 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2149   -1.4788   -1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287   -0.1953    0.5157 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0208   -0.0824    1.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1279    0.9871    2.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6864    6.0645    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5832    4.5357    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5760    4.7543    2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    4.6462    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623    4.6850   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295    0.4000    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858    0.0177   -2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0184    0.8731   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8428   -1.9056   -2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3044   -2.1375   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0253   -3.0207   -1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443   -2.7689   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0650   -0.9399   -2.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2459    0.6108   -2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4187   -0.7674   -3.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7577    0.3386   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575   -1.5928   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -2.7416    1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827   -3.6300    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -2.4349   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729   -3.2308    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922   -2.0018    2.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1392   -1.0105    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -0.2951    2.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -0.1811   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    1.6340    1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    2.1214   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    2.5299   -0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    1.1740   -1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704    0.8949    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913    1.4450   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526    0.3094   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288   -3.2261    1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758   -3.9859    2.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7083   -3.3497    2.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6607    0.3203   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2955    1.1738    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4163    1.2320    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2704   -1.0051   -0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9900   -0.4109   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6928   -0.2043    0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5677   -1.5566    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9135    0.6274    2.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7031    0.3158    2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0305    1.9045    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9610    0.8266   -2.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5216    1.8466   -2.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3554    0.1672   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6366    3.4721    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6673    3.1226   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3736    3.5835   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -1.1542   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414   -1.3228   -2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -2.5949   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645   -0.9847    2.5643 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  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  1  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 25 45  1  0  0  0  0
 45 46  1  6  0  0  0
 19 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  2  0  0  0  0
 47  6  1  0  0  0  0
 47 14  1  0  0  0  0
 45 17  1  0  0  0  0
 45 22  1  0  0  0  0
 32 24  1  0  0  0  0
 42 34  1  0  0  0  0
 32 27  1  0  0  0  0
 36 30  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  2 53  1  0  0  0  0
  2 54  1  0  0  0  0
  6 55  1  1  0  0  0
  7 56  1  0  0  0  0
  7 57  1  0  0  0  0
  8 58  1  6  0  0  0
 10 59  1  0  0  0  0
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 44100  1  0  0  0  0
 46101  1  0  0  0  0
 46102  1  0  0  0  0
 46103  1  0  0  0  0
 48104  1  0  0  0  0
M  END

     RDKit          3D

104111  0  0  0  0  0  0  0  0999 V2000
    6.6223    4.9676    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    4.3428    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672    2.8716    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6409    2.3750    1.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    1.9994   -0.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898    0.6265   -0.0986 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3252    0.1010   -1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0275   -1.2214   -1.2356 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5325   -1.0327   -1.2013 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2216   -2.3811   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0616   -0.4915   -2.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9627   -0.2099   -0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5594   -1.7960   -0.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068   -1.6025    0.0006 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3972   -2.6354    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681   -2.3957    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -1.0377    0.5638 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2128   -1.0823    2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.0075    0.0521 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9030    1.4009    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845    1.4764   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878    0.5990   -0.1632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6753    0.5047   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145   -0.6512    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -1.4286    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -2.4617    1.3263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524   -2.3212    1.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441   -3.0992    2.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -2.7505    2.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4519   -1.6343    1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5717   -0.8628    0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317   -1.2158    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558    0.3687    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3390    0.7380    0.4141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3085   -0.4462    0.4381 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117063D          

104111  0  0  0  0            999 V2000
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   -7.3736    3.5835   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7414   -1.3228   -2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -2.5949   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0001817

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])C5=C(N([H])C6=C([H])C([H])=C7C(=O)[C@]8([H])[C@@]([H])(C([H])([H])C7=C56)C(OC8(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]34C([H])([H])[H])[C@]2(C([H])=O)[C@]([H])(OC(=O)C([H])([H])C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H55NO7/c1-10-31(44)48-30-19-29(36(2,3)46)47-28-15-16-39(8)27(41(28,30)20-43)14-11-21-17-24-32-23-18-25-33(38(6,7)49-37(25,4)5)34(45)22(23)12-13-26(32)42-35(24)40(21,39)9/h12-13,20-21,25,27-30,33,42,46H,10-11,14-19H2,1-9H3/t21-,25+,27+,28-,29-,30+,33-,39-,40+,41-/m0/s1

> <INCHI_KEY>
PUDUYGKIVHTRTL-SKACZCJFSA-N

> <FORMULA>
C41H55NO7

> <MOLECULAR_WEIGHT>
673.891

> <EXACT_MASS>
673.397853115

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
78.85018829944113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,6S,8S,10R,11R,12R,15S,21R,25R)-11-formyl-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{19,27}.0^{21,25}]hentriaconta-1(17),18,27,29-tetraen-10-yl propanoate

> <ALOGPS_LOGP>
6.02

> <JCHEM_LOGP>
5.561449812666668

> <ALOGPS_LOGS>
-6.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.710045985631009

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.094244445135224

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0956249793780124

> <JCHEM_POLAR_SURFACE_AREA>
114.92000000000002

> <JCHEM_REFRACTIVITY>
186.69090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,6S,8S,10R,11R,12R,15S,21R,25R)-11-formyl-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{19,27}.0^{21,25}]hentriaconta-1(17),18,27,29-tetraen-10-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104111  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
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  5  6  1  0
  6  7  1  0
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  9 10  1  0
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  9 12  1  1
  8 13  1  0
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 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 35 38  1  0
 38 39  1  6
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  6
 42 44  1  0
 25 45  1  0
 45 46  1  6
 19 47  1  0
 47 48  1  1
 48 49  2  0
 47  6  1  0
 47 14  1  0
 45 17  1  0
 45 22  1  0
 32 24  1  0
 42 34  1  0
 32 27  1  0
 36 30  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  6 55  1  1
  7 56  1  0
  7 57  1  0
  8 58  1  6
 10 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 14 66  1  6
 15 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 18 71  1  0
 18 72  1  0
 18 73  1  0
 19 74  1  6
 20 75  1  0
 20 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  1
 23 80  1  0
 23 81  1  0
 26 82  1  0
 28 83  1  0
 29 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  1
 35 88  1  6
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 43 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 44 99  1  0
 44100  1  0
 46101  1  0
 46102  1  0
 46103  1  0
 48104  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       6.622   4.968   1.397  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.504   4.343   0.595  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.667   2.872   0.594  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.641   2.375   1.209  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.820   1.999  -0.041  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.890   0.627  -0.099  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.325   0.101  -1.479  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.027  -1.221  -1.236  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.532  -1.033  -1.201  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.222  -2.381  -0.964  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.062  -0.492  -2.486  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.963  -0.210  -0.175  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.559  -1.796  -0.050  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.207  -1.603   0.001  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.397  -2.635   0.670  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.968  -2.396   0.148  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.456  -1.038   0.564  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.213  -1.082   2.004  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.434  -0.008   0.052  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.903   1.401   0.166  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.685   1.476  -0.790  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.288   0.599  -0.163  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.675   0.505  -0.664  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.115  -0.651   0.216  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.036  -1.429   0.531  0.00  0.00           C+0
HETATM   26  N   UNK     0      -1.444  -2.462   1.326  0.00  0.00           N+0
HETATM   27  C   UNK     0      -2.752  -2.321   1.496  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.644  -3.099   2.205  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.995  -2.751   2.231  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.452  -1.634   1.556  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.572  -0.863   0.855  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.232  -1.216   0.833  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.956   0.369   0.103  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.339   0.738   0.414  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.309  -0.446   0.438  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.883  -1.266   1.567  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.578  -1.676   2.509  0.00  0.00           O+0
HETATM   38  C   UNK     0      -8.573   0.318   0.577  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.765  -0.510   0.147  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.777   0.803   1.998  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.418   1.460  -0.208  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.085   1.589  -0.567  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.956   1.090  -1.992  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.633   3.030  -0.560  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.128  -0.848  -0.126  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.215  -1.479  -1.507  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.829  -0.195   0.516  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.021  -0.082   1.972  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.128   0.987   2.499  0.00  0.00           O+0
HETATM   50  H   UNK     0       6.686   6.064   1.201  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.583   4.536   1.013  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.576   4.754   2.464  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.507   4.646   0.979  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.662   4.685  -0.462  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.830   0.400   0.515  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.486   0.018  -2.171  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.018   0.873  -1.870  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.843  -1.906  -2.108  0.00  0.00           H+0
HETATM   59  H   UNK     0       9.304  -2.138  -0.814  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.025  -3.021  -1.824  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.844  -2.769  -0.007  0.00  0.00           H+0
HETATM   62  H   UNK     0       9.065  -0.940  -2.711  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.246   0.611  -2.451  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.419  -0.767  -3.369  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.758   0.339  -0.418  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.857  -1.593  -1.079  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.464  -2.742   1.735  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.683  -3.630   0.227  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.144  -2.435  -0.971  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.373  -3.231   0.513  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.692  -2.002   2.398  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.139  -1.010   2.266  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.697  -0.295   2.624  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.450  -0.181  -1.048  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.586   1.634   1.194  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.571   2.121  -0.287  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.351   2.530  -0.743  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.042   1.174  -1.781  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.370   0.895   0.928  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.191   1.445  -0.410  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.853   0.309  -1.704  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.829  -3.226   1.728  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.376  -3.986   2.761  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.708  -3.350   2.783  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.661   0.320  -0.946  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.295   1.174   0.561  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.416   1.232   1.403  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.270  -1.005  -0.519  0.00  0.00           H+0
HETATM   89  H   UNK     0      -9.990  -0.411  -0.927  0.00  0.00           H+0
HETATM   90  H   UNK     0     -10.693  -0.204   0.711  0.00  0.00           H+0
HETATM   91  H   UNK     0      -9.568  -1.557   0.442  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.914   0.627   2.648  0.00  0.00           H+0
HETATM   93  H   UNK     0      -9.703   0.316   2.418  0.00  0.00           H+0
HETATM   94  H   UNK     0      -9.030   1.905   2.026  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.961   0.827  -2.435  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.522   1.847  -2.675  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.355   0.167  -2.068  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.637   3.472   0.438  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.667   3.123  -1.092  0.00  0.00           H+0
HETATM  100  H   UNK     0      -7.374   3.583  -1.208  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.048  -1.154  -2.112  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.741  -1.323  -2.090  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.165  -2.595  -1.327  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.064  -0.985   2.564  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3   53   54                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   47   55                                             
CONECT    7    6    8   56   57                                             
CONECT    8    7    9   13   58                                             
CONECT    9    8   10   11   12                                             
CONECT   10    9   59   60   61                                             
CONECT   11    9   62   63   64                                             
CONECT   12    9   65                                                       
CONECT   13    8   14                                                       
CONECT   14   13   15   47   66                                             
CONECT   15   14   16   67   68                                             
CONECT   16   15   17   69   70                                             
CONECT   17   16   18   19   45                                             
CONECT   18   17   71   72   73                                             
CONECT   19   17   20   47   74                                             
CONECT   20   19   21   75   76                                             
CONECT   21   20   22   77   78                                             
CONECT   22   21   23   45   79                                             
CONECT   23   22   24   80   81                                             
CONECT   24   23   25   32                                                  
CONECT   25   24   26   45                                                  
CONECT   26   25   27   82                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   83                                                  
CONECT   29   28   30   84                                                  
CONECT   30   29   31   36                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   24   27                                                  
CONECT   33   31   34   85   86                                             
CONECT   34   33   35   42   87                                             
CONECT   35   34   36   38   88                                             
CONECT   36   35   37   30                                                  
CONECT   37   36                                                            
CONECT   38   35   39   40   41                                             
CONECT   39   38   89   90   91                                             
CONECT   40   38   92   93   94                                             
CONECT   41   38   42                                                       
CONECT   42   41   43   44   34                                             
CONECT   43   42   95   96   97                                             
CONECT   44   42   98   99  100                                             
CONECT   45   25   46   17   22                                             
CONECT   46   45  101  102  103                                             
CONECT   47   19   48    6   14                                             
CONECT   48   47   49  104                                                  
CONECT   49   48                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    2                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   14                                                            
CONECT   67   15                                                            
CONECT   68   15                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   18                                                            
CONECT   72   18                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   21                                                            
CONECT   79   22                                                            
CONECT   80   23                                                            
CONECT   81   23                                                            
CONECT   82   26                                                            
CONECT   83   28                                                            
CONECT   84   29                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   40                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   44                                                            
CONECT  100   44                                                            
CONECT  101   46                                                            
CONECT  102   46                                                            
CONECT  103   46                                                            
CONECT  104   48                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  222    0
END

RDKit          3D

104111  0  0  0  0  0  0  0  0999 V2000
    6.6223    4.9676    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    4.3428    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672    2.8716    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6409    2.3750    1.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    1.9994   -0.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898    0.6265   -0.0986 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3252    0.1010   -1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0275   -1.2214   -1.2356 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5325   -1.0327   -1.2013 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2216   -2.3811   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0616   -0.4915   -2.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9627   -0.2099   -0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5594   -1.7960   -0.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068   -1.6025    0.0006 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3972   -2.6354    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681   -2.3957    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -1.0377    0.5638 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2128   -1.0823    2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.0075    0.0521 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9030    1.4009    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845    1.4764   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878    0.5990   -0.1632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6753    0.5047   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145   -0.6512    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -1.4286    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -2.4617    1.3263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524   -2.3212    1.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441   -3.0992    2.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -2.7505    2.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4519   -1.6343    1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5717   -0.8628    0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317   -1.2158    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558    0.3687    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3390    0.7380    0.4141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3085   -0.4462    0.4381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8832   -1.2661    1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5779   -1.6761    2.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5730    0.3183    0.5766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7650   -0.5098    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7767    0.8032    1.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4163    1.2320    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9900   -0.4109   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5677   -1.5566    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9135    0.6274    2.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7031    0.3158    2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0645   -0.9847    2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3S,6S,8S,10R,11R,12R,15S,21R,25R)-11-Formyl-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0,.0,.0,.0,.0,.0,]hentriaconta-1(17),18(30),19(27),28-tetraen-10-yl propanoic acid	Generator
Lolicine-b 11-O-propionic acid	Generator

Chemical Formula

C₄₁H₅₅NO₇

Average Mass

673.8910 Da

Monoisotopic Mass

673.39785 Da

IUPAC Name

(2S,3S,6S,8S,10R,11R,12R,15S,21R,25R)-11-formyl-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{19,27}.0^{21,25}]hentriaconta-1(17),18,27,29-tetraen-10-yl propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(=O)O[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4CC5=C(NC6=C5C5=C(C=C6)C(=O)[C@@H]6[C@@H](C5)C(C)(C)OC6(C)C)[C@]34C)[C@]12C=O)C(C)(C)O

InChI Identifier

InChI=1S/C41H55NO7/c1-10-31(44)48-30-19-29(36(2,3)46)47-28-15-16-39(8)27(41(28,30)20-43)14-11-21-17-24-32-23-18-25-33(38(6,7)49-37(25,4)5)34(45)22(23)12-13-26(32)42-35(24)40(21,39)9/h12-13,20-21,25,27-30,33,42,46H,10-11,14-19H2,1-9H3/t21-,25+,27+,28-,29-,30+,33-,39-,40+,41-/m0/s1

InChI Key

PUDUYGKIVHTRTL-SKACZCJFSA-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
Neotyphodium	NPAtlas	10554283

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	6.02	ALOGPS
logP	5.56	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	114.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	186.69 m³·mol⁻¹	ChemAxon
Polarizability	78.85 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA000395

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439570

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583195

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Munday-Finch SC, Wilkins AL, Miles CO: Isolation of Lolicine A, Lolicine B, Lolitriol, and Lolitrem N from Lolium perenne Infected with Neotyphodium lolii and Evidence for the Natural Occurrence of 31-Epilolitrem N and 31-Epilolitrem F. J Agric Food Chem. 1998 Feb 16;46(2):590-598. doi: 10.1021/jf9706787. [PubMed:10554283 ]

Showing NP-Card for Lolicine-B 11-O-propionate (NP0001817)

MOL for NP0001817 (Lolicine-B 11-O-propionate)

3D MOL for NP0001817 (Lolicine-B 11-O-propionate)

3D SDF for NP0001817 (Lolicine-B 11-O-propionate)

3D-SDF for NP0001817 (Lolicine-B 11-O-propionate)

PDB for NP0001817 (Lolicine-B 11-O-propionate)

3D PDB for NP0001817 (Lolicine-B 11-O-propionate)

SMILES for NP0001817 (Lolicine-B 11-O-propionate)

INCHI for NP0001817 (Lolicine-B 11-O-propionate)

Structure for NP0001817 (Lolicine-B 11-O-propionate)

3D Structure for NP0001817 (Lolicine-B 11-O-propionate)