NP-MRD: Showing NP-Card for (2s,5s,8s,14s,17s,20s)-14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-[(1r)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricosa-1(23),3,6,15,18-pentaen-13-one (NP0152151)

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Record Information

Version

2.0

Created at

2022-09-02 08:34:29 UTC

Updated at

2022-09-02 08:34:29 UTC

NP-MRD ID

NP0152151

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,5s,8s,14s,17s,20s)-14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-[(1r)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricosa-1(23),3,6,15,18-pentaen-13-one

Description

Hexamollamide belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. (2s,5s,8s,14s,17s,20s)-14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-[(1r)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricosa-1(23),3,6,15,18-pentaen-13-one is found in Didemnum molle. Based on a literature review very few articles have been published on Hexamollamide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022210342D          

 49 52  0  0  1  0            999 V2000
    8.8180   -3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2092   -2.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7759   -2.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4779   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0739   -2.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425   -1.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5178   -1.3912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1266   -2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0845   -0.6892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4757    0.0371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3004    0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337   -0.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6916    0.7878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4684    1.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4441    1.8904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6495    2.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2582    1.4898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2161    2.9181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6074    3.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1740    4.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320    3.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3915    2.8938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9581    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3494    4.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1335    3.5714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7001    4.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    4.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0913    4.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422    2.8451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7247    1.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    1.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589    0.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5700   -1.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3525   -0.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264   -0.0115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2598   -0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8686   -1.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
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 13 17  1  6  0  0  0
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 30 31  1  4  0  0  0
 30 32  1  0  0  0  0
 32 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
 32 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
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 39 47  1  0  0  0  0
 47 48  2  0  0  0  0
  9 48  1  0  0  0  0
 48 49  1  4  0  0  0
M  END

     RDKit          3D

101104  0  0  0  0  0  0  0  0999 V2000
    4.4013   -3.3274    2.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430   -2.3775    1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417   -1.1031    1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041   -0.1749    2.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6632   -1.3816    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8300   -3.8917    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5586   -4.8492    1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083   -1.8421   -0.8288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638   -0.8444   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139   -0.5582   -1.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9086    0.2512    1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   -1.0170    2.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0229    0.9434    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  3  1  0
  3  4  1  0
  3  5  1  0
  3  2  1  0
  2  1  2  3
 25 26  1  0
 26 27  1  0
 26 28  1  0
 16 18  1  0
 36 32  1  0
 46 41  1  0
 17 13  1  0
 20 70  1  0
 20 71  1  0
 20 72  1  0
 19 69  1  0
 21 73  1  0
 21 74  1  0
 21 75  1  0
 18 68  1  1
 24 76  1  0
 25 77  1  1
 31 85  1  0
 32 86  1  1
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  0
 35 92  1  0
 39 93  1  1
 40 94  1  0
 40 95  1  0
 42 96  1  0
 43 97  1  0
 44 98  1  0
 45 99  1  0
 46100  1  0
 49101  1  0
  9 63  1  1
 12 64  1  0
 13 65  1  6
 14 66  1  0
 14 67  1  0
  7 59  1  1
  8 60  1  0
  8 61  1  0
  8 62  1  0
  4 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  5 58  1  0
  2 52  1  0
  1 50  1  0
  1 51  1  0
 26 78  1  0
 27 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 28 84  1  0
M  END


  Mrv1652309022210342D          

 49 52  0  0  1  0            999 V2000
    8.8180   -3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2092   -2.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7759   -2.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4779   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0739   -2.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425   -1.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5178   -1.3912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1266   -2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0845   -0.6892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4757    0.0371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3004    0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337   -0.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6916    0.7878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4684    1.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4441    1.8904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6495    2.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2582    1.4898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2161    2.9181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6074    3.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1740    4.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320    3.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3915    2.8938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9581    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3494    4.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1335    3.5714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7001    4.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    4.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0913    4.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422    2.8451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842    3.5228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5263    2.0945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7247    1.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    1.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589    0.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597    1.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684    0.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7438    0.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018   -0.0358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6105   -0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859   -0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -1.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700   -1.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5279   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525   -0.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264   -0.0115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2598   -0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8686   -1.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  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
 16 17  2  0  0  0  0
 13 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  4  0  0  0
 30 32  1  0  0  0  0
 32 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
 32 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  2  0  0  0  0
  9 48  1  0  0  0  0
 48 49  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0152151

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1N=C(O)[C@@H](N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H](N=C(O)[C@H]2CSC1=N2)[C@@H](C)OC(C)(C)C=C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H52N6O6S/c1-9-36(7,8)48-22(6)29-33(46)37-24(18-23-14-11-10-12-15-23)35(47)42-17-13-16-26(42)31(44)39-27(20(2)3)32(45)40-28(21(4)5)34-38-25(19-49-34)30(43)41-29/h9-12,14-15,20-22,24-29H,1,13,16-19H2,2-8H3,(H,37,46)(H,39,44)(H,40,45)(H,41,43)/t22-,24+,25-,26+,27+,28+,29+/m1/s1

> <INCHI_KEY>
QDTYTQUIHBLXAH-FBSGWIMVSA-N

> <FORMULA>
C36H52N6O6S

> <MOLECULAR_WEIGHT>
696.91

> <EXACT_MASS>
696.366904592

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
74.56580302227964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,8S,14S,17S,20S)-14-benzyl-4,7,16,19-tetrahydroxy-17-[(1R)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-2,5-bis(propan-2-yl)-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0^{8,12}]tricosa-1(23),3,6,15,18-pentaen-13-one

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
1.513007429751754

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
0.6380945895780696

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.539042453879849

> <JCHEM_PKA_STRONGEST_BASIC>
14.980519488900983

> <JCHEM_POLAR_SURFACE_AREA>
172.25999999999996

> <JCHEM_REFRACTIVITY>
189.8892

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,8S,14S,17S,20S)-14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-[(1R)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0^{8,12}]tricosa-1(23),3,6,15,18-pentaen-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      16.460  -6.528   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.191  -5.172   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.382  -3.862   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.692  -3.053   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.071  -4.671   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      15.573  -2.551   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.033  -2.597   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.303  -3.953   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.224  -1.286   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      13.955   0.069   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      15.494   0.115   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.303  -1.196   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      16.224   1.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.674   1.989   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0      17.629   3.529   0.000  0.00  0.00           S+0
HETATM   16  C   UNK     0      16.146   4.137   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      15.415   2.781   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      15.337   5.447   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.067   6.803   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.258   8.113   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.606   6.848   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      13.797   5.402   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      12.988   6.712   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.719   8.068   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.449   6.667   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.640   7.977   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.101   7.932   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.370   9.333   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      10.719   5.311   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       9.179   5.266   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.370   6.576   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.449   3.910   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.953   3.545   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.837   2.010   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.137   1.842   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       9.258   2.599   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       8.528   1.244   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.988   1.198   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.337  -0.067   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.606  -1.423   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.067  -1.468   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.337  -2.824   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.797  -2.869   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.988  -1.559   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.719  -0.203   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.258  -0.158   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      10.876  -0.021   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      11.685  -1.332   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.955  -2.688   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   48                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   13                                                       
CONECT   18   16   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   25   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   32   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47   39   48                                                       
CONECT   48   47    9   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₂N₆O₆S

Average Mass

696.9100 Da

Monoisotopic Mass

696.36690 Da

IUPAC Name

(2S,5S,8S,14S,17S,20S)-14-benzyl-4,7,16,19-tetrahydroxy-17-[(1R)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-2,5-bis(propan-2-yl)-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0^{8,12}]tricosa-1(23),3,6,15,18-pentaen-13-one

Traditional Name

(2S,5S,8S,14S,17S,20S)-14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-[(1R)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0^{8,12}]tricosa-1(23),3,6,15,18-pentaen-13-one

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1N=C(O)[C@@H](N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H](N=C(O)[C@H]2CSC1=N2)[C@@H](C)OC(C)(C)C=C)C(C)C

InChI Identifier

InChI=1S/C36H52N6O6S/c1-9-36(7,8)48-22(6)29-33(46)37-24(18-23-14-11-10-12-15-23)35(47)42-17-13-16-26(42)31(44)39-27(20(2)3)32(45)40-28(21(4)5)34-38-25(19-49-34)30(43)41-29/h9-12,14-15,20-22,24-29H,1,13,16-19H2,2-8H3,(H,37,46)(H,39,44)(H,40,45)(H,41,43)/t22-,24+,25-,26+,27+,28+,29+/m1/s1

InChI Key

QDTYTQUIHBLXAH-FBSGWIMVSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Didemnum molle	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Imidothiolactone
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Meta-thiazoline
Carboxamide group
Lactam
Secondary carboxylic acid amide
Azacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
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	3.65	ALOGPS
logP	1.51	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	-6.5	ChemAxon
pKa (Strongest Basic)	14.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	172.26 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	189.89 m³·mol⁻¹	ChemAxon
Polarizability	74.57 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00048729

Chemspider ID

27023606

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25053357

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,5s,8s,14s,17s,20s)-14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-[(1r)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricosa-1(23),3,6,15,18-pentaen-13-one (NP0152151)

MOL for NP0152151 ((2s,5s,8s,14s,17s,20s)-14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-[(1r)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricosa-1(23),3,6,15,18-pentaen-13-one)

3D MOL for NP0152151 ((2s,5s,8s,14s,17s,20s)-14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-[(1r)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricosa-1(23),3,6,15,18-pentaen-13-one)

3D SDF for NP0152151 ((2s,5s,8s,14s,17s,20s)-14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-[(1r)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricosa-1(23),3,6,15,18-pentaen-13-one)

3D-SDF for NP0152151 ((2s,5s,8s,14s,17s,20s)-14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-[(1r)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricosa-1(23),3,6,15,18-pentaen-13-one)

PDB for NP0152151 ((2s,5s,8s,14s,17s,20s)-14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-[(1r)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricosa-1(23),3,6,15,18-pentaen-13-one)

3D PDB for NP0152151 ((2s,5s,8s,14s,17s,20s)-14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-[(1r)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricosa-1(23),3,6,15,18-pentaen-13-one)

SMILES for NP0152151 ((2s,5s,8s,14s,17s,20s)-14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-[(1r)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricosa-1(23),3,6,15,18-pentaen-13-one)

INCHI for NP0152151 ((2s,5s,8s,14s,17s,20s)-14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-[(1r)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricosa-1(23),3,6,15,18-pentaen-13-one)

Structure for NP0152151 ((2s,5s,8s,14s,17s,20s)-14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-[(1r)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricosa-1(23),3,6,15,18-pentaen-13-one)

3D Structure for NP0152151 ((2s,5s,8s,14s,17s,20s)-14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-[(1r)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricosa-1(23),3,6,15,18-pentaen-13-one)