NP-MRD: Showing NP-Card for Unguisin B (NP0001643)

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Record Information

Version

2.0

Created at

2020-09-23 01:59:53 UTC

Updated at

2024-09-03 04:15:54 UTC

NP-MRD ID

NP0001643

Natural Product DOI

https://doi.org/10.57994/0450

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Unguisin B

Provided By

NPAtlas

Description

(3R,6R,9R,12S,15R,18R)-3-[(1H-indol-3-yl)methyl]-6,18-dimethyl-12-(2-methylpropyl)-9,15-bis(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Unguisin B is found in Emericella unguis and Emericella. Unguisin B was first documented in 2023 (PMID: 36715406). Based on a literature review very few articles have been published on (3R,6R,9R,12S,15R,18R)-3-[(1H-indol-3-yl)methyl]-6,18-dimethyl-12-(2-methylpropyl)-9,15-bis(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117043D          

108110  0  0  0  0            999 V2000
   -4.1731   -4.4675    1.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9611   -3.2620    1.2894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7616   -3.4925    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906   -1.9887    1.5044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9459   -1.6672    0.9698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5864   -0.3074    1.4591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    0.9021    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232    1.4685    0.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350    1.7957    0.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8861    1.5666    0.3012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3479    1.6630    1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5599    2.7806   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087    3.1672    0.6406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6195    4.2050   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739    5.3577   -0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947    4.1182   -0.9078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5155    5.1186   -2.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2177    4.3775   -0.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127    5.0999   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    5.9585    0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511    4.9439   -1.8455 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9386    4.3618   -1.6543 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0099    2.9950   -2.3208 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2855    2.3591   -2.0721 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955    1.1381   -1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2773    0.2951   -1.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797    0.7565   -0.1234 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5022    1.5219    1.0263 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9508    1.2677    1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124    2.0813    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1632    1.4445    1.0579 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8854    0.2376    1.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6919   -0.7880    2.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.9481    2.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7391   -2.0882    2.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581   -1.0536    2.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5085    0.1127    1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422    0.9420   -0.1073 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023   -0.0521   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689    0.2890   -1.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510   -1.4714   -0.0277 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6815   -1.6518    1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -2.3925   -1.1143 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376   -3.4667   -1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844   -4.6512   -1.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -3.5218   -1.4621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6299   -4.8124   -0.9885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9320   -5.9543   -1.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0729   -4.8699   -1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206   -2.3138   -1.2447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287   -1.7684   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925   -1.2166   -1.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3220   -4.5634    2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6097   -5.3755    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1026   -4.3206    1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8239   -3.2261    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4457   -3.0308   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8114   -4.6138   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8468   -3.2252    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0224   -1.1800    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018   -1.8239    2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449   -2.4171    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548   -0.3539    2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411    1.8083   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3131    0.7087   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5379    1.2357    2.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2190    0.9771    1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6453    2.6791    2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3897    3.6348    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928    2.9801   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6480    2.6199   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469    3.3184    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667    3.0922   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275    5.5941   -2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    5.9217   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2314    4.0014    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455    4.3494   -2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773    5.9474   -2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394    4.2021   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210    5.0300   -2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    3.2136   -3.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    2.3710   -2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    2.8985   -2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787   -0.3135    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520    1.3267    1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691    2.6112    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8932    3.0500    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1495    1.7775    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7730   -0.6765    1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7510   -2.7496    2.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3115   -3.0007    3.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841   -1.1783    2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980    1.8987    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221   -1.6905    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411   -0.7501    1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286   -1.9457    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454   -2.5452    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531   -2.1943   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918   -3.6736   -2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704   -5.0544    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -6.7023   -1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -5.6228   -2.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970   -6.5029   -1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620   -5.3881   -2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -3.8471   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251   -5.4672   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083   -1.5441   -1.9380 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 31 32  1  0  0  0  0
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 50108  1  0  0  0  0
M  END

     RDKit          3D

108110  0  0  0  0  0  0  0  0999 V2000
   -4.1731   -4.4675    1.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9611   -3.2620    1.2894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7616   -3.4925    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906   -1.9887    1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6195    4.2050   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739    5.3577   -0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947    4.1182   -0.9078 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.2177    4.3775   -0.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9386    4.3618   -1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    2.9950   -2.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    2.3591   -2.0721 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955    1.1381   -1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2773    0.2951   -1.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797    0.7565   -0.1234 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5022    1.5219    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117043D          

108110  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0001643

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C([H])=C(C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])N([H])C1=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H56N8O7/c1-19(2)16-27-35(50)45-30(20(3)4)36(51)41-23(8)32(47)42-28(17-24-18-39-26-13-10-9-12-25(24)26)34(49)38-15-11-14-29(46)40-22(7)33(48)44-31(21(5)6)37(52)43-27/h9-10,12-13,18-23,27-28,30-31,39H,11,14-17H2,1-8H3,(H,38,49)(H,40,46)(H,41,51)(H,42,47)(H,43,52)(H,44,48)(H,45,50)/t22-,23-,27+,28-,30-,31-/m1/s1

> <INCHI_KEY>
STCFDPSTGTYYBQ-MDODTGCMSA-N

> <FORMULA>
C37H56N8O7

> <MOLECULAR_WEIGHT>
724.904

> <EXACT_MASS>
724.427196175

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
78.57259136468498

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6R,9R,12S,15R,18R)-3-[(1H-indol-3-yl)methyl]-6,18-dimethyl-12-(2-methylpropyl)-9,15-bis(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclotricosane-2,5,8,11,14,17,20-heptone

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
0.9854656773333312

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.156767764312015

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.740234566654394

> <JCHEM_POLAR_SURFACE_AREA>
219.48999999999998

> <JCHEM_REFRACTIVITY>
193.41260000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6R,9R,12S,15R,18R)-3-(1H-indol-3-ylmethyl)-9,15-diisopropyl-6,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosane-2,5,8,11,14,17,20-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108110  0  0  0  0  0  0  0  0999 V2000
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    0.1411   -0.7501    1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286   -1.9457    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454   -2.5452    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531   -2.1943   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918   -3.6736   -2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704   -5.0544    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -6.7023   -1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -5.6228   -2.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970   -6.5029   -1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620   -5.3881   -2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -3.8471   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251   -5.4672   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083   -1.5441   -1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 27 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 46 50  1  0
 50 51  1  0
 51 52  2  0
 51  5  1  0
 37 29  1  0
 37 32  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  1
  3 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  1
  6 63  1  0
  9 64  1  6
 10 65  1  6
 11 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 16 73  1  6
 17 74  1  0
 17 75  1  0
 17 76  1  0
 18 77  1  0
 21 78  1  0
 21 79  1  0
 22 80  1  0
 22 81  1  0
 23 82  1  0
 23 83  1  0
 24 84  1  0
 27 85  1  1
 28 86  1  0
 28 87  1  0
 30 88  1  0
 31 89  1  0
 33 90  1  0
 34 91  1  0
 35 92  1  0
 36 93  1  0
 38 94  1  0
 41 95  1  1
 42 96  1  0
 42 97  1  0
 42 98  1  0
 43 99  1  0
 46100  1  6
 47101  1  1
 48102  1  0
 48103  1  0
 48104  1  0
 49105  1  0
 49106  1  0
 49107  1  0
 50108  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.173  -4.468   1.790  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.961  -3.262   1.289  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.762  -3.493   0.068  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.291  -1.989   1.504  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.946  -1.667   0.970  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.586  -0.307   1.459  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.503   0.902   0.854  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.323   1.468   0.877  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.435   1.796   0.144  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.886   1.567   0.301  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.348   1.663   1.734  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.560   2.781  -0.394  0.00  0.00           C+0
HETATM   13  N   UNK     0      -3.209   3.167   0.641  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.619   4.205  -0.071  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.174   5.358  -0.008  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.395   4.118  -0.908  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.516   5.119  -2.038  0.00  0.00           C+0
HETATM   18  N   UNK     0      -0.218   4.378  -0.070  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.913   5.100  -0.521  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.433   5.958   0.270  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.551   4.944  -1.845  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.939   4.362  -1.654  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.010   2.995  -2.321  0.00  0.00           C+0
HETATM   24  N   UNK     0       4.285   2.359  -2.072  0.00  0.00           N+0
HETATM   25  C   UNK     0       4.495   1.138  -1.418  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.277   0.295  -1.984  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.880   0.757  -0.123  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.502   1.522   1.026  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.951   1.268   1.136  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.012   2.081   0.779  0.00  0.00           C+0
HETATM   31  N   UNK     0       8.163   1.444   1.058  0.00  0.00           N+0
HETATM   32  C   UNK     0       7.885   0.238   1.587  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.692  -0.788   2.034  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.110  -1.948   2.541  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.739  -2.088   2.603  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.958  -1.054   2.151  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.508   0.113   1.642  0.00  0.00           C+0
HETATM   38  N   UNK     0       2.442   0.942  -0.107  0.00  0.00           N+0
HETATM   39  C   UNK     0       1.502  -0.052  -0.480  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.569   0.289  -1.241  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.551  -1.471  -0.028  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.682  -1.652   1.166  0.00  0.00           C+0
HETATM   43  N   UNK     0       1.307  -2.393  -1.114  0.00  0.00           N+0
HETATM   44  C   UNK     0       0.438  -3.467  -1.242  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.984  -4.651  -1.163  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.032  -3.522  -1.462  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.630  -4.812  -0.989  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.932  -5.954  -1.751  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.073  -4.870  -1.477  0.00  0.00           C+0
HETATM   50  N   UNK     0      -1.721  -2.314  -1.245  0.00  0.00           N+0
HETATM   51  C   UNK     0      -2.729  -1.768  -0.469  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.692  -1.217  -1.143  0.00  0.00           O+0
HETATM   53  H   UNK     0      -4.322  -4.563   2.901  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.610  -5.375   1.356  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.103  -4.321   1.652  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.824  -3.226   2.131  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.446  -3.031  -0.858  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.811  -4.614  -0.094  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.847  -3.225   0.293  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.022  -1.180   1.141  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.202  -1.824   2.637  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.245  -2.417   1.460  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.355  -0.354   2.511  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.141   1.808  -0.929  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.313   0.709  -0.211  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.538   1.236   2.359  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.219   0.977   1.833  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.645   2.679   2.025  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.390   3.635   0.289  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.093   2.980  -1.369  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.648   2.620  -0.445  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.547   3.318   1.638  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.267   3.092  -1.336  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.527   5.594  -2.031  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.767   5.922  -1.869  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.389   4.610  -3.007  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.231   4.001   0.915  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.946   4.349  -2.547  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.677   5.947  -2.313  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.139   4.202  -0.567  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.721   5.030  -2.069  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.002   3.214  -3.430  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.140   2.371  -2.136  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.128   2.898  -2.436  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.079  -0.314   0.092  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.952   1.327   1.968  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.369   2.611   0.811  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.893   3.050   0.355  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.149   1.778   0.912  0.00  0.00           H+0
HETATM   90  H   UNK     0       9.773  -0.677   1.985  0.00  0.00           H+0
HETATM   91  H   UNK     0       8.751  -2.750   2.891  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.311  -3.001   3.001  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.884  -1.178   2.207  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.098   1.899   0.211  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.622  -1.690   0.334  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.141  -0.750   1.466  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.329  -1.946   2.040  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.045  -2.545   0.974  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.953  -2.194  -1.957  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.092  -3.674  -2.619  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.570  -5.054   0.047  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.758  -6.702  -1.973  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.443  -5.623  -2.664  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.297  -6.503  -1.026  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.062  -5.388  -2.484  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.414  -3.847  -1.564  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.725  -5.467  -0.853  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.308  -1.544  -1.938  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3    4   56                                             
CONECT    3    2   57   58   59                                             
CONECT    4    2    5   60   61                                             
CONECT    5    4    6   51   62                                             
CONECT    6    5    7   63                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13   64                                             
CONECT   10    9   11   12   65                                             
CONECT   11   10   66   67   68                                             
CONECT   12   10   69   70   71                                             
CONECT   13    9   14   72                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   73                                             
CONECT   17   16   74   75   76                                             
CONECT   18   16   19   77                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   78   79                                             
CONECT   22   21   23   80   81                                             
CONECT   23   22   24   82   83                                             
CONECT   24   23   25   84                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   38   85                                             
CONECT   28   27   29   86   87                                             
CONECT   29   28   30   37                                                  
CONECT   30   29   31   88                                                  
CONECT   31   30   32   89                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34   90                                                  
CONECT   34   33   35   91                                                  
CONECT   35   34   36   92                                                  
CONECT   36   35   37   93                                                  
CONECT   37   36   29   32                                                  
CONECT   38   27   39   94                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43   95                                             
CONECT   42   41   96   97   98                                             
CONECT   43   41   44   99                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   50  100                                             
CONECT   47   46   48   49  101                                             
CONECT   48   47  102  103  104                                             
CONECT   49   47  105  106  107                                             
CONECT   50   46   51  108                                                  
CONECT   51   50   52    5                                                  
CONECT   52   51                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   11                                                            
CONECT   67   11                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   12                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   16                                                            
CONECT   74   17                                                            
CONECT   75   17                                                            
CONECT   76   17                                                            
CONECT   77   18                                                            
CONECT   78   21                                                            
CONECT   79   21                                                            
CONECT   80   22                                                            
CONECT   81   22                                                            
CONECT   82   23                                                            
CONECT   83   23                                                            
CONECT   84   24                                                            
CONECT   85   27                                                            
CONECT   86   28                                                            
CONECT   87   28                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   33                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   38                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   46                                                            
CONECT  101   47                                                            
CONECT  102   48                                                            
CONECT  103   48                                                            
CONECT  104   48                                                            
CONECT  105   49                                                            
CONECT  106   49                                                            
CONECT  107   49                                                            
CONECT  108   50                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  220    0
END

RDKit          3D

108110  0  0  0  0  0  0  0  0999 V2000
   -4.1731   -4.4675    1.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9611   -3.2620    1.2894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7616   -3.4925    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906   -1.9887    1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459   -1.6672    0.9698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5864   -0.3074    1.4591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    0.9021    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232    1.4685    0.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350    1.7957    0.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8861    1.5666    0.3012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3479    1.6630    1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5599    2.7806   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087    3.1672    0.6406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6195    4.2050   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739    5.3577   -0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947    4.1182   -0.9078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5155    5.1186   -2.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2177    4.3775   -0.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127    5.0999   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    5.9585    0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511    4.9439   -1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386    4.3618   -1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    2.9950   -2.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    2.3591   -2.0721 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955    1.1381   -1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2773    0.2951   -1.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797    0.7565   -0.1234 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5022    1.5219    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9508    1.2677    1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124    2.0813    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1632    1.4445    1.0579 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8854    0.2376    1.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6919   -0.7880    2.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.9481    2.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7391   -2.0882    2.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581   -1.0536    2.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5085    0.1127    1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422    0.9420   -0.1073 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023   -0.0521   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689    0.2890   -1.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510   -1.4714   -0.0277 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6815   -1.6518    1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -2.3925   -1.1143 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376   -3.4667   -1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7287   -1.7684   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0224   -1.1800    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018   -1.8239    2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1283    2.8985   -2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787   -0.3135    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3691    2.6112    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8932    3.0500    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1495    1.7775    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7730   -0.6765    1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7510   -2.7496    2.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3115   -3.0007    3.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841   -1.1783    2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980    1.8987    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221   -1.6905    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5704   -5.0544    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3083   -1.5441   -1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₇H₅₆N₈O₇

Average Mass

724.9040 Da

Monoisotopic Mass

724.42720 Da

IUPAC Name

(3R,6R,9R,12S,15R,18R)-3-[(1H-indol-3-yl)methyl]-6,18-dimethyl-12-(2-methylpropyl)-9,15-bis(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclotricosane-2,5,8,11,14,17,20-heptone

Traditional Name

(3R,6R,9R,12S,15R,18R)-3-(1H-indol-3-ylmethyl)-9,15-diisopropyl-6,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosane-2,5,8,11,14,17,20-heptone

CAS Registry Number

Not Available

SMILES

[H]N1C([H])=C(C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])N([H])C1=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C37H56N8O7/c1-19(2)16-27-35(50)45-30(20(3)4)36(51)41-23(8)32(47)42-28(17-24-18-39-26-13-10-9-12-25(24)26)34(49)38-15-11-14-29(46)40-22(7)33(48)44-31(21(5)6)37(52)43-27/h9-10,12-13,18-23,27-28,30-31,39H,11,14-17H2,1-8H3,(H,38,49)(H,40,46)(H,41,51)(H,42,47)(H,43,52)(H,44,48)(H,45,50)/t22-,23-,27+,28-,30-,31-/m1/s1

InChI Key

STCFDPSTGTYYBQ-MDODTGCMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	ymatsuda@cityu.edu.hk	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	ymatsuda@cityu.edu.hk	Not Available	Not Available	2024-05-11	View Spectrum

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
Aspergillus unguis	-	KNApSAcK
Emericella	NPAtlas	10346973
violaceofuscus CBS 115571		Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Alpha-oligopeptide
Macrolactam
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Secondary carboxylic acid amide
Lactam
Carboxamide group
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen 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	1.81	ALOGPS
logP	0.99	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	11.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	219.49 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	193.41 m³·mol⁻¹	ChemAxon
Polarizability	78.57 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA017556

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9977664

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11802998

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wei X, Chan TK, Kong CTD, Matsuda Y: Biosynthetic Characterization, Heterologous Production, and Genomics-Guided Discovery of GABA-Containing Fungal Heptapeptides. J Nat Prod. 2023 Feb 24;86(2):416-422. doi: 10.1021/acs.jnatprod.2c01065. Epub 2023 Jan 30. [PubMed:36715406 ]

Showing NP-Card for Unguisin B (NP0001643)

MOL for NP0001643 (Unguisin B)

3D MOL for NP0001643 (Unguisin B)

3D SDF for NP0001643 (Unguisin B)

3D-SDF for NP0001643 (Unguisin B)

PDB for NP0001643 (Unguisin B)

3D PDB for NP0001643 (Unguisin B)

SMILES for NP0001643 (Unguisin B)

INCHI for NP0001643 (Unguisin B)

Structure for NP0001643 (Unguisin B)

3D Structure for NP0001643 (Unguisin B)