NP-MRD: Showing NP-Card for Juvenimicin C (NP0011662)

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Record Information

Version

2.0

Created at

2021-01-05 21:17:11 UTC

Updated at

2021-07-15 17:09:34 UTC

NP-MRD ID

NP0011662

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Juvenimicin C

Provided By

NPAtlas

Description

Juvenimicin C is found in Micromonospora sp. Juvenimicin C was first documented in 2013 (PMID: 23552877).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121553D          

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M  END

     RDKit          3D

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   -6.9151   -0.8754   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8631   -2.3802   -2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627   -3.0157   -2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -3.4443   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766   -1.9353    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -3.5990    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182   -0.9836   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516   -3.6324   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377   -2.6792   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913   -2.2488   -2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521   -1.3209    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256   -0.7032    0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7929    1.8942    1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776   -1.1011    1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067   -0.3700    2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266    0.0101    2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5898   -0.3143   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    1.3972   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    1.9381   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096    1.6868   -3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820   -0.0483   -2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6190   -1.4552   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 28  3  1  0
 38 30  1  0
 14 11  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  6
  4 46  1  0
  4 47  1  0
  5 48  1  6
  6 49  1  0
  6 50  1  0
  6 51  1  0
  9 52  1  0
 10 53  1  0
 12 54  1  0
 12 55  1  0
 12 56  1  0
 14 57  1  6
 15 58  1  6
 16 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  1
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 19 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  1
 25 71  1  0
 26 72  1  6
 27 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  1
 30 77  1  1
 32 78  1  1
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  1
 35 83  1  0
 36 84  1  1
 37 85  1  0
 38 86  1  6
 39 87  1  0
M  END


  Mrv1652307012121553D          

 87 89  0  0  0  0            999 V2000
    1.5598   -0.8466    3.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -0.9279    2.2845 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2918   -0.0519    1.0134 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5120    1.3692    1.3582 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0413    2.4430    0.4523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1624    2.1154   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467    3.3269    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451    3.4198    2.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853    4.0179    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417    3.5305    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379    2.2247    0.1332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3227    2.4102    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498    1.3603    1.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253    1.0009   -0.1881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5006   -0.0754   -0.3816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8960   -0.7286    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9491   -1.2275   -1.2447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9600   -1.4487   -2.3473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3270   -1.8162   -1.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363   -0.7762   -1.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017   -1.4384   -2.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395   -1.0550   -3.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -2.6501   -1.9530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4253   -2.3598   -0.6189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0486   -3.6192   -0.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904   -1.5868   -0.9373 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8838   -2.6042   -1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -0.6763    0.1229 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1343    0.2616   -0.4880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962    0.1618   -0.2368 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0157    1.2625    0.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    1.0142    0.7626 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4495   -0.1873    1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2316    0.7373   -0.4364 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2994    1.6152   -0.5121 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    0.9618   -1.6566 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0148    0.8532   -2.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2549   -0.1245   -1.5221 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8487   -1.3710   -1.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811    0.0188    2.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082   -0.9463    4.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743   -1.7418    2.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704   -0.6025    2.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -1.9835    2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257   -0.1452    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5957    1.5004    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    1.6181    2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    3.1221    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081    1.0590   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024    2.5955   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367    2.6162   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    5.1461    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649    4.3255   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9062    2.7958   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3864    3.2441    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7866    1.5275    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651    0.6156   -0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3524    0.3284   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0069   -0.8364    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4531   -0.2373    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035   -1.7942    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8201   -2.1536   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5977   -2.3321   -2.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005   -0.6065   -3.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3192   -2.4685   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9151   -0.8754   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8631   -2.3802   -2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627   -3.0157   -2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -3.4443   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766   -1.9353    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -3.5990    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182   -0.9836   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516   -3.6324   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377   -2.6792   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913   -2.2488   -2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521   -1.3209    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256   -0.7032    0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7929    1.8942    1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776   -1.1011    1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067   -0.3700    2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266    0.0101    2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5898   -0.3143   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    1.3972   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    1.9381   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096    1.6868   -3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820   -0.0483   -2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6190   -1.4552   -2.0196 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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 28  3  1  0  0  0  0
 38 30  1  0  0  0  0
 14 11  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
  2 44  1  0  0  0  0
  3 45  1  6  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 48  1  6  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 14 57  1  6  0  0  0
 15 58  1  6  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 17 62  1  1  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 19 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 70  1  1  0  0  0
 25 71  1  0  0  0  0
 26 72  1  6  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 76  1  1  0  0  0
 30 77  1  1  0  0  0
 32 78  1  1  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  1  0  0  0
 35 83  1  0  0  0  0
 36 84  1  1  0  0  0
 37 85  1  0  0  0  0
 38 86  1  6  0  0  0
 39 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011662

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)\C([H])=C([H])/[C@@]3(O[C@@]3([H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[C@@]([H])(O[H])[C@]2([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O10/c1-8-18-12-14(3)19(30)10-11-29(7)27(39-29)16(5)21(9-2)37-22(32)13-20(31)15(4)26(18)38-28-25(35)24(34)23(33)17(6)36-28/h10-11,14-18,20-21,23-28,31,33-35H,8-9,12-13H2,1-7H3/b11-10-/t14-,15+,16-,17+,18+,20-,21-,23+,24-,25-,26-,27+,28+,29+/m1/s1

> <INCHI_KEY>
TYULKRDSAGUMRU-ANAFYDHISA-N

> <FORMULA>
C29H48O10

> <MOLECULAR_WEIGHT>
556.693

> <EXACT_MASS>
556.324747746

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
59.465668659980174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,7R,8S,9S,10S,12R,14Z,16S)-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-9-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.758206974666666

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.254851507328226

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.222571995605595

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9687732994357887

> <JCHEM_POLAR_SURFACE_AREA>
155.28

> <JCHEM_REFRACTIVITY>
142.04900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,7R,8S,9S,10S,12R,14Z,16S)-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-9-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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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       1.560  -0.847   3.041  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.277  -0.928   2.285  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.292  -0.052   1.013  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.512   1.369   1.358  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.041   2.443   0.452  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.162   2.115  -0.977  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.047   3.327   1.041  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.945   3.420   2.299  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.085   4.018   0.370  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.242   3.531   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.838   2.225   0.133  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.323   2.410   0.566  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.250   1.360   1.212  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.425   1.001  -0.188  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.501  -0.075  -0.382  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.896  -0.729   0.933  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.949  -1.228  -1.245  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.960  -1.449  -2.347  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.327  -1.816  -1.838  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.736  -0.776  -1.780  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.802  -1.438  -2.501  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.440  -1.055  -3.682  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.144  -2.650  -1.953  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.425  -2.360  -0.619  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.049  -3.619  -0.120  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.790  -1.587  -0.937  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.884  -2.604  -1.277  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.338  -0.676   0.123  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.134   0.262  -0.488  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.496   0.162  -0.237  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.016   1.262   0.406  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.335   1.014   0.763  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.449  -0.187   1.684  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.232   0.737  -0.436  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.299   1.615  -0.512  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.335   0.962  -1.657  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.015   0.853  -2.854  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.255  -0.125  -1.522  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.849  -1.371  -1.403  0.00  0.00           O+0
HETATM   40  H   UNK     0       2.181   0.019   2.795  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.408  -0.946   4.154  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.174  -1.742   2.788  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.570  -0.603   2.953  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.062  -1.984   2.064  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.726  -0.145   0.611  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.596   1.500   1.561  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.047   1.618   2.377  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.995   3.122   0.400  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.308   1.059  -1.239  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.602   2.595  -1.609  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.137   2.616  -1.272  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.926   5.146   0.153  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.865   4.325  -0.545  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.906   2.796  -0.297  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.386   3.244   1.329  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.787   1.528   0.939  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.465   0.616  -0.560  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.352   0.328  -0.951  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.007  -0.836   0.986  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.453  -0.237   1.823  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.503  -1.794   1.010  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.820  -2.154  -0.639  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.598  -2.332  -2.951  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.000  -0.607  -3.056  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.319  -2.469  -0.975  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.915  -0.875  -1.721  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.863  -2.380  -2.654  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.363  -3.016  -2.677  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.883  -3.444  -1.790  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.177  -1.935   0.027  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.735  -3.599   0.463  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.618  -0.984  -1.856  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.452  -3.632  -1.423  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.538  -2.679  -0.389  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.391  -2.249  -2.181  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.052  -1.321   0.718  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.626  -0.703   0.441  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.793   1.894   1.275  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.778  -1.101   1.155  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.507  -0.370   2.255  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.227   0.010   2.474  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.590  -0.314  -0.429  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.838   1.397  -1.293  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.849   1.938  -1.516  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.510   1.687  -3.015  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.582  -0.048  -2.402  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.619  -1.455  -2.020  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3   43   44                                             
CONECT    3    2    4   28   45                                             
CONECT    4    3    5   46   47                                             
CONECT    5    4    6    7   48                                             
CONECT    6    5   49   50   51                                             
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   52                                                  
CONECT   10    9   11   53                                                  
CONECT   11   10   12   13   14                                             
CONECT   12   11   54   55   56                                             
CONECT   13   11   14                                                       
CONECT   14   13   15   11   57                                             
CONECT   15   14   16   17   58                                             
CONECT   16   15   59   60   61                                             
CONECT   17   15   18   20   62                                             
CONECT   18   17   19   63   64                                             
CONECT   19   18   65   66   67                                             
CONECT   20   17   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   68   69                                             
CONECT   24   23   25   26   70                                             
CONECT   25   24   71                                                       
CONECT   26   24   27   28   72                                             
CONECT   27   26   73   74   75                                             
CONECT   28   26   29    3   76                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   38   77                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34   78                                             
CONECT   33   32   79   80   81                                             
CONECT   34   32   35   36   82                                             
CONECT   35   34   83                                                       
CONECT   36   34   37   38   84                                             
CONECT   37   36   85                                                       
CONECT   38   36   39   30   86                                             
CONECT   39   38   87                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    6                                                            
CONECT   51    6                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   19                                                            
CONECT   67   19                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   30                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  178    0
END

RDKit          3D

87 89  0  0  0  0  0  0  0  0999 V2000
    1.5598   -0.8466    3.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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 39 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₉H₄₈O₁₀

Average Mass

556.6930 Da

Monoisotopic Mass

556.32475 Da

IUPAC Name

(1S,2R,3R,7R,8S,9S,10S,12R,14Z,16S)-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-9-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

Traditional Name

(1S,2R,3R,7R,8S,9S,10S,12R,14Z,16S)-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-9-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

CAS Registry Number

Not Available

SMILES

CC[C@H]1C[C@@H](C)C(=O)\C=C/[C@]2(C)O[C@H]2[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C29H48O10/c1-8-18-12-14(3)19(30)10-11-29(7)27(39-29)16(5)21(9-2)37-22(32)13-20(31)15(4)26(18)38-28-25(35)24(34)23(33)17(6)36-28/h10-11,14-18,20-21,23-28,31,33-35H,8-9,12-13H2,1-7H3/b11-10-/t14-,15+,16-,17+,18+,20-,21-,23+,24-,25-,26-,27+,28+,29+/m1/s1

InChI Key

TYULKRDSAGUMRU-ANAFYDHISA-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
Micromonospora sp.	NPAtlas	23552877

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	2.08	ALOGPS
logP	2.76	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	155.28 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	142.05 m³·mol⁻¹	ChemAxon
Polarizability	59.47 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Carlson S, Marler L, Nam SJ, Santarsiero BD, Pezzuto JM, Murphy BT: Potential chemopreventive activity of a new macrolide antibiotic from a marine-derived Micromonospora sp. Mar Drugs. 2013 Apr 3;11(4):1152-61. doi: 10.3390/md11041152. [PubMed:23552877 ]

Showing NP-Card for Juvenimicin C (NP0011662)

MOL for NP0011662 (Juvenimicin C)

3D MOL for NP0011662 (Juvenimicin C)

3D SDF for NP0011662 (Juvenimicin C)

3D-SDF for NP0011662 (Juvenimicin C)

PDB for NP0011662 (Juvenimicin C)

3D PDB for NP0011662 (Juvenimicin C)

SMILES for NP0011662 (Juvenimicin C)

INCHI for NP0011662 (Juvenimicin C)

Structure for NP0011662 (Juvenimicin C)

3D Structure for NP0011662 (Juvenimicin C)