NP-MRD: Showing NP-Card for JBIR-31 (NP0008874)

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Record Information

Version

2.0

Created at

2020-12-09 06:22:01 UTC

Updated at

2021-07-15 17:01:40 UTC

NP-MRD ID

NP0008874

Secondary Accession Numbers

None

Natural Product Identification

Common Name

JBIR-31

Provided By

NPAtlas

Description

JBIR-31 belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. JBIR-31 is found in Streptomyces. JBIR-31 was first documented in 2010 (PMID: 19927166). Based on a literature review very few articles have been published on JBIR-31.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106313D          

 72 74  0  0  0  0            999 V2000
    2.9274   -1.7026   -1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245   -1.3631   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -0.3261    0.7664 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7936   -0.9867    2.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    0.8357    1.0074 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3770    1.5991   -0.1086 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3406    0.8098   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    1.2365   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0237    2.4462   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5712    0.4650   -1.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257    0.0204    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    1.2534    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993    1.4610   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805    0.4465   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5803   -1.0352    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8908    0.6816    0.0591 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.0075    3.1287    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4995   -1.8824    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1210   -4.4314    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9362    0.6569    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703    2.2519   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817    4.0851    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5096    3.3144    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576    2.9429    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0601    2.0827    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7943    2.5242    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3879    0.7826    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325    2.8015   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093    1.8518   -2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3  0  0  0
  3  2  1  6  0  0  0
  3  4  1  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  2  3  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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 21 22  1  0  0  0  0
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 25 26  1  0  0  0  0
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 32 33  1  0  0  0  0
 16 11  1  0  0  0  0
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  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
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  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
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 12 51  1  0  0  0  0
 13 52  1  0  0  0  0
 17 53  1  0  0  0  0
 20 54  1  1  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
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 23 58  1  0  0  0  0
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 24 60  1  0  0  0  0
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 29 63  1  6  0  0  0
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 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
M  END

     RDKit          3D

 72 74  0  0  0  0  0  0  0  0999 V2000
    2.9274   -1.7026   -1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245   -1.3631   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8007    0.8357    1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3770    1.5991   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406    0.8098   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    1.2365   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4862   -3.0544    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017   -4.2989    0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
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 28 62  1  1
 29 63  1  6
 30 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
 33 70  1  0
 33 71  1  0
 33 72  1  0
M  END


  Mrv1652306242106313D          

 72 74  0  0  0  0            999 V2000
    2.9274   -1.7026   -1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245   -1.3631   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -0.3261    0.7664 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7936   -0.9867    2.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    0.8357    1.0074 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3770    1.5991   -0.1086 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3406    0.8098   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    1.2365   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0237    2.4462   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5712    0.4650   -1.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257    0.0204    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    1.2534    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993    1.4610   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805    0.4465   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212   -0.7529    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -1.0352    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820   -2.4369    0.6737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862   -3.0544    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017   -4.2989    0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578   -2.0211    0.6166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7073   -1.9049    0.0593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8412   -2.7242   -0.3645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2932   -3.6921    0.6955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4909   -4.2699    0.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8916   -1.6781   -0.5675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601   -0.2898   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2808    0.1810   -1.7564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908    0.6816    0.0591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6860    2.0340   -0.0715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0075    3.1287    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0584    1.8385    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373    0.9048   -0.4824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    1.7904   -1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714   -2.4557   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162   -1.2224   -1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439   -1.8312    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721   -0.2368    2.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318   -1.8742    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468   -1.1487    2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3435    1.5331    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7072    0.4495    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720    2.4464    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    2.0390   -0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885   -0.0577   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1135    2.6219   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4807    3.3563   -0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9367    2.2851    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5498    0.4628   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6296    0.9791   -2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829   -0.5519   -2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281    2.0985    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    2.5048   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882   -2.9006    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -1.8824    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374   -1.3822    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140   -1.2686   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268   -3.2153   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5217   -3.0972    1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983   -4.4199    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1210   -4.4314    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8681   -2.0898   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362    0.6569    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703    2.2519   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817    4.0851    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5096    3.3144    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576    2.9429    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0601    2.0827    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7943    2.5242    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3879    0.7826    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325    2.8015   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093    1.8518   -2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037    1.3997   -2.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  3  2  1  6  0  0  0
  3  4  1  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  2  3  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 16 11  1  0  0  0  0
 32 14  1  0  0  0  0
 20 15  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 52  1  0  0  0  0
 17 53  1  0  0  0  0
 20 54  1  1  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  6  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 28 62  1  1  0  0  0
 29 63  1  6  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008874

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N(C2=C([H])C([H])=C(C3=C2[C@]([H])(C(=O)N3[H])C1([H])[H])[C@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H39N3O3/c1-8-27(6,13-9-10-16(2)3)20-11-12-21-22-19(25(32)29-23(20)22)14-18(15-31)28-26(33)24(17(4)5)30(21)7/h8,10-12,17-19,24,31H,1,9,13-15H2,2-7H3,(H,28,33)(H,29,32)/t18-,19+,24-,27-/m0/s1

> <INCHI_KEY>
VMRJSCCTMLTVII-GFVQWLNCSA-N

> <FORMULA>
C27H39N3O3

> <MOLECULAR_WEIGHT>
453.627

> <EXACT_MASS>
453.299142128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
53.61068352339697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,10S,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-(propan-2-yl)-3,9,12-triazatricyclo[6.6.1.0^{4,15}]pentadeca-4(15),5,7-triene-2,11-dione

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
4.315539947333333

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.045135810461886

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.633909325252029

> <JCHEM_PKA_STRONGEST_BASIC>
-1.324555830455835

> <JCHEM_POLAR_SURFACE_AREA>
81.67

> <JCHEM_REFRACTIVITY>
136.22549999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10S,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-13-(hydroxymethyl)-10-isopropyl-9-methyl-3,9,12-triazatricyclo[6.6.1.0^{4,15}]pentadeca-4(15),5,7-triene-2,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 74  0  0  0  0  0  0  0  0999 V2000
    2.9274   -1.7026   -1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245   -1.3631   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -0.3261    0.7664 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7936   -0.9867    2.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    0.8357    1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3770    1.5991   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406    0.8098   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    1.2365   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0237    2.4462   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5712    0.4650   -1.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257    0.0204    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    1.2534    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993    1.4610   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805    0.4465   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212   -0.7529    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -1.0352    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820   -2.4369    0.6737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862   -3.0544    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017   -4.2989    0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578   -2.0211    0.6166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7073   -1.9049    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412   -2.7242   -0.3645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2932   -3.6921    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4909   -4.2699    0.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8916   -1.6781   -0.5675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601   -0.2898   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2808    0.1810   -1.7564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908    0.6816    0.0591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6860    2.0340   -0.0715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0075    3.1287    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0584    1.8385    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373    0.9048   -0.4824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    1.7904   -1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714   -2.4557   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4439   -1.8312    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721   -0.2368    2.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318   -1.8742    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3435    1.5331    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7072    0.4495    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720    2.4464    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    2.0390   -0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885   -0.0577   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1135    2.6219   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4807    3.3563   -0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9367    2.2851    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5498    0.4628   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6296    0.9791   -2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829   -0.5519   -2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281    2.0985    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    2.5048   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882   -2.9006    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -1.8824    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374   -1.3822    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140   -1.2686   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268   -3.2153   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5217   -3.0972    1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983   -4.4199    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1210   -4.4314    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8681   -2.0898   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362    0.6569    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703    2.2519   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817    4.0851    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5096    3.3144    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576    2.9429    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0601    2.0827    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7943    2.5242    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3879    0.7826    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325    2.8015   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093    1.8518   -2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037    1.3997   -2.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 16 11  1  0
 32 14  1  0
 20 15  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 13 52  1  0
 17 53  1  0
 20 54  1  1
 21 55  1  0
 21 56  1  0
 22 57  1  6
 23 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 28 62  1  1
 29 63  1  6
 30 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
 33 70  1  0
 33 71  1  0
 33 72  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       2.927  -1.703  -1.240  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.525  -1.363  -0.098  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.905  -0.326   0.766  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.794  -0.987   2.200  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.801   0.836   1.007  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.377   1.599  -0.109  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.341   0.810  -0.958  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.598   1.236  -1.026  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.024   2.446  -0.288  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.571   0.465  -1.865  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.526   0.020   0.452  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.034   1.253   0.109  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.299   1.461  -0.162  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.281   0.447  -0.110  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.721  -0.753   0.245  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.580  -1.035   0.517  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.782  -2.437   0.674  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.486  -3.054   0.464  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.602  -4.299   0.197  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.458  -2.021   0.617  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.707  -1.905   0.059  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.841  -2.724  -0.365  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.293  -3.692   0.696  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.491  -4.270   0.234  0.00  0.00           O+0
HETATM   25  N   UNK     0      -4.892  -1.678  -0.568  0.00  0.00           N+0
HETATM   26  C   UNK     0      -4.660  -0.290  -0.710  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.281   0.181  -1.756  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.891   0.682   0.059  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.686   2.034  -0.072  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.008   3.129   0.694  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.058   1.839   0.546  0.00  0.00           C+0
HETATM   32  N   UNK     0      -2.537   0.905  -0.482  0.00  0.00           N+0
HETATM   33  C   UNK     0      -2.614   1.790  -1.677  0.00  0.00           C+0
HETATM   34  H   UNK     0       3.371  -2.456  -1.873  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.016  -1.222  -1.515  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.444  -1.831   0.201  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.172  -0.237   2.928  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.432  -1.874   2.172  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.747  -1.149   2.459  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.344   1.533   1.798  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.707   0.450   1.606  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.972   2.446   0.360  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.686   2.039  -0.854  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.088  -0.058  -1.513  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.114   2.622  -0.510  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.481   3.356  -0.636  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.937   2.285   0.815  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.550   0.463  -1.360  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.630   0.979  -2.849  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.183  -0.552  -2.051  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.728   2.099   0.078  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.536   2.505  -0.433  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.688  -2.901   0.908  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.500  -1.882   1.789  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.237  -1.382   0.925  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.614  -1.269  -0.872  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.627  -3.215  -1.335  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.522  -3.097   1.605  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.498  -4.420   0.847  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.121  -4.431   0.960  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.868  -2.090  -0.596  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.936   0.657   1.151  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.870   2.252  -1.132  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.182   4.085   0.138  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.510   3.314   1.692  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.958   2.943   0.939  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.060   2.083   1.635  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.794   2.524   0.082  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.388   0.783   0.478  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.933   2.801  -1.450  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.709   1.852  -2.255  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.404   1.400  -2.383  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2    1    3   36                                                  
CONECT    3    2    4    5   11                                             
CONECT    4    3   37   38   39                                             
CONECT    5    3    6   40   41                                             
CONECT    6    5    7   42   43                                             
CONECT    7    6    8   44                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   45   46   47                                             
CONECT   10    8   48   49   50                                             
CONECT   11    3   12   16                                                  
CONECT   12   11   13   51                                                  
CONECT   13   12   14   52                                                  
CONECT   14   13   15   32                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   11                                                  
CONECT   17   16   18   53                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   15   54                                             
CONECT   21   20   22   55   56                                             
CONECT   22   21   23   25   57                                             
CONECT   23   22   24   58   59                                             
CONECT   24   23   60                                                       
CONECT   25   22   26   61                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32   62                                             
CONECT   29   28   30   31   63                                             
CONECT   30   29   64   65   66                                             
CONECT   31   29   67   68   69                                             
CONECT   32   28   33   14                                                  
CONECT   33   32   70   71   72                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   17                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   33                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  148    0
END

RDKit          3D

72 74  0  0  0  0  0  0  0  0999 V2000
    2.9274   -1.7026   -1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245   -1.3631   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -0.3261    0.7664 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7936   -0.9867    2.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    0.8357    1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3770    1.5991   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406    0.8098   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    1.2365   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0237    2.4462   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5712    0.4650   -1.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257    0.0204    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    1.2534    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993    1.4610   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805    0.4465   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212   -0.7529    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -1.0352    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820   -2.4369    0.6737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862   -3.0544    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017   -4.2989    0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578   -2.0211    0.6166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7073   -1.9049    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412   -2.7242   -0.3645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2932   -3.6921    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4909   -4.2699    0.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8916   -1.6781   -0.5675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601   -0.2898   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2808    0.1810   -1.7564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908    0.6816    0.0591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6860    2.0340   -0.0715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0075    3.1287    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0584    1.8385    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373    0.9048   -0.4824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    1.7904   -1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714   -2.4557   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162   -1.2224   -1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439   -1.8312    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721   -0.2368    2.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318   -1.8742    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468   -1.1487    2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3435    1.5331    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7072    0.4495    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720    2.4464    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    2.0390   -0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885   -0.0577   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1135    2.6219   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4807    3.3563   -0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9367    2.2851    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5498    0.4628   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6296    0.9791   -2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829   -0.5519   -2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281    2.0985    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    2.5048   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882   -2.9006    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -1.8824    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374   -1.3822    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140   -1.2686   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268   -3.2153   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5217   -3.0972    1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983   -4.4199    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1210   -4.4314    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8681   -2.0898   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362    0.6569    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703    2.2519   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817    4.0851    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5096    3.3144    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576    2.9429    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0601    2.0827    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7943    2.5242    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3879    0.7826    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325    2.8015   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093    1.8518   -2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037    1.3997   -2.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 16 11  1  0
 32 14  1  0
 20 15  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 13 52  1  0
 17 53  1  0
 20 54  1  1
 21 55  1  0
 21 56  1  0
 22 57  1  6
 23 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 28 62  1  1
 29 63  1  6
 30 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
 33 70  1  0
 33 71  1  0
 33 72  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₃₉N₃O₃

Average Mass

453.6270 Da

Monoisotopic Mass

453.29914 Da

IUPAC Name

(1R,10S,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-(propan-2-yl)-3,9,12-triazatricyclo[6.6.1.0^{4,15}]pentadeca-4(15),5,7-triene-2,11-dione

Traditional Name

(1R,10S,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-13-(hydroxymethyl)-10-isopropyl-9-methyl-3,9,12-triazatricyclo[6.6.1.0^{4,15}]pentadeca-4(15),5,7-triene-2,11-dione

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1N(C)C2=C3[C@@H](C[C@@H](CO)NC1=O)C(=O)NC3=C(C=C2)C(C)(CCC=C(C)C)C=C

InChI Identifier

InChI=1S/C27H39N3O3/c1-8-27(6,13-9-10-16(2)3)20-11-12-21-22-19(25(32)29-23(20)22)14-18(15-31)28-26(33)24(17(4)5)30(21)7/h8,10-12,17-19,24,31H,1,9,13-15H2,2-7H3,(H,28,33)(H,29,32)/t18-,19+,24-,27?/m0/s1

InChI Key

VMRJSCCTMLTVII-GFVQWLNCSA-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
Streptomyces	NPAtlas	19927166

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

3-alkylindole
Aromatic monoterpenoid
Indole or derivatives
Indole
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Benzenoid
Cyclic carboximidic acid
Tertiary amine
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
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	3.76	ALOGPS
logP	4.32	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.63	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	81.67 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	136.23 m³·mol⁻¹	ChemAxon
Polarizability	53.61 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA017669

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441941

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588017

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Izumikawa M, Khan ST, Komaki H, Takagi M, Shin-Ya K: JBIR-31, a new teleocidin analog, produced by salt-requiring Streptomyces sp. NBRC 105896 isolated from a marine sponge. J Antibiot (Tokyo). 2010 Jan;63(1):33-6. doi: 10.1038/ja.2009.113. Epub 2009 Nov 20. [PubMed:19927166 ]

Showing NP-Card for JBIR-31 (NP0008874)

MOL for NP0008874 (JBIR-31)

3D MOL for NP0008874 (JBIR-31)

3D SDF for NP0008874 (JBIR-31)

3D-SDF for NP0008874 (JBIR-31)

PDB for NP0008874 (JBIR-31)

3D PDB for NP0008874 (JBIR-31)

SMILES for NP0008874 (JBIR-31)

INCHI for NP0008874 (JBIR-31)

Structure for NP0008874 (JBIR-31)

3D Structure for NP0008874 (JBIR-31)