NP-MRD: Showing NP-Card for Valgamicin C (NP0017253)

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Record Information

Version

1.0

Created at

2021-01-06 02:00:53 UTC

Updated at

2021-07-15 17:24:58 UTC

NP-MRD ID

NP0017253

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Valgamicin C

Provided By

NPAtlas

Description

Valgamicin C belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Valgamicin C is found in Amycolatopsis. It was first documented in 2017 (PMID: 29138482). Based on a literature review very few articles have been published on Valgamicin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107253D          

 94 96  0  0  0  0            999 V2000
    1.9361   -2.3972    3.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -3.1339    2.4916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4005   -3.2532    3.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -2.5631    1.1110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6126   -3.3699    0.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977   -3.0940    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -3.3557    0.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408   -2.4365   -1.2343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4535   -3.4935   -2.2461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3574   -4.6878   -2.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791   -2.8869   -3.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0518   -1.7475   -1.5056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115   -2.3360   -2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917   -0.3846   -1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566    0.4134   -1.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    0.2360    0.0356 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.0725    1.2500    2.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -0.5891    1.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814    1.3863   -0.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0114    1.4423   -1.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    2.8654   -0.0450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0244    3.9854    0.0253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3656    4.5121   -1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348    5.0291    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    2.4388    1.2669 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    1.9527    1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153    0.9017    2.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827    2.4584    1.6429 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9678    3.9174    1.2749 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8147    3.9377   -0.0054 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7363    2.7743    0.3301 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7419    1.7550    0.7247 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769    0.4122    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.3006    0.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -0.3631   -0.2051 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.1107    0.8163   -2.4800 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0021   -0.4195   -2.3824 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6893   -1.7788    0.1481 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609   -2.7163    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658   -3.8232   -0.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697   -3.1068    3.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3902   -1.6552    2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6416   -2.3282    3.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9632   -2.9365   -3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2026    1.3824    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604    0.7767    2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6557    0.9233    3.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428    2.3278    2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720   -1.2370    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -1.2205    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3132   -0.2309    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416    3.2256   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659    3.4597    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6223    3.6516   -1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2394    4.6090    1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    5.7583    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281    5.6311    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843    2.4985    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021    2.4201    2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326    4.4468    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918    4.5180    2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3695    4.8891   -0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    3.7854   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3241    2.5415   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222    3.0873    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492    0.0156    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -1.9275   -2.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692    1.7155   -2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049    1.0225   -3.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897   -0.9557   -3.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6971   -2.0771    0.2958 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  2  0  0  0  0
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M  END

     RDKit          3D

 94 96  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107253D          

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M  END
> <DATABASE_ID>
NP0017253

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1(C([H])([H])C1([H])[H])[C@@]1([H])N([H])C(=O)[C@@]([H])(OC(=O)[C@]([H])(N(C(=O)[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C1=O)C([H])([H])C([H])([H])C2([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])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H50N4O9/c1-15(2)20-29(40)44-23(18(7)8)27(38)34(9)21(16(3)4)30(41)43-22(17(5)6)26(37)33-24(31(42)12-13-31)28(39)35-14-10-11-19(35)25(36)32-20/h15-24,42H,10-14H2,1-9H3,(H,32,36)(H,33,37)/t19-,20+,21+,22-,23-,24-/m0/s1

> <INCHI_KEY>
JCPCKJXCAPNLKN-ZUYVPRDGSA-N

> <FORMULA>
C31H50N4O9

> <MOLECULAR_WEIGHT>
622.76

> <EXACT_MASS>
622.357779206

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
64.54665654590973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6S,9R,12S,15R,20aS)-15-(1-hydroxycyclopropyl)-8-methyl-3,6,9,12-tetrakis(propan-2-yl)-octadecahydropyrrolo[2,1-l]1,7-dioxa-4,10,13,16-tetraazacyclooctadecane-1,4,7,10,13,16-hexone

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.6279530363333345

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.045679445889881

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.455712387072099

> <JCHEM_PKA_STRONGEST_BASIC>
-3.126328317950735

> <JCHEM_POLAR_SURFACE_AREA>
171.64999999999998

> <JCHEM_REFRACTIVITY>
157.09750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6S,9R,12S,15R,20aS)-15-(1-hydroxycyclopropyl)-3,6,9,12-tetraisopropyl-8-methyl-decahydro-2H-pyrrolo[2,1-l]1,7-dioxa-4,10,13,16-tetraazacyclooctadecane-1,4,7,10,13,16-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 96  0  0  0  0  0  0  0  0999 V2000
    1.9361   -2.3972    3.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -3.1339    2.4916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4005   -3.2532    3.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -2.5631    1.1110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6126   -3.3699    0.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977   -3.0940    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -3.3557    0.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408   -2.4365   -1.2343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4535   -3.4935   -2.2461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3574   -4.6878   -2.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791   -2.8869   -3.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0518   -1.7475   -1.5056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115   -2.3360   -2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917   -0.3846   -1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566    0.4134   -1.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    0.2360    0.0356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5974    0.6173    1.0056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0725    1.2500    2.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -0.5891    1.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814    1.3863   -0.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798    1.8053   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114    1.4423   -1.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    2.8654   -0.0450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0244    3.9854    0.0253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3656    4.5121   -1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348    5.0291    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    2.4388    1.2669 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    1.9527    1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153    0.9017    2.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827    2.4584    1.6429 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9678    3.9174    1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147    3.9377   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    2.7743    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419    1.7550    0.7247 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769    0.4122    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.3006    0.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -0.3631   -0.2051 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6744   -0.3584   -1.7362 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6777   -1.1532   -2.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107    0.8163   -2.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021   -0.4195   -2.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893   -1.7788    0.1481 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609   -2.7163    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658   -3.8232   -0.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697   -3.1068    3.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982   -1.9912    4.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902   -1.6552    2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497   -4.1734    2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416   -2.3282    3.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473   -3.6106    2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662   -4.0713    4.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -1.5140    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638   -1.7186   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440   -3.8449   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939   -4.6379   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8068   -5.6309   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119   -4.9525   -3.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337   -1.8623   -3.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -2.7479   -3.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901   -3.5588   -4.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9094   -1.5376   -2.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226   -2.8888   -1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632   -2.9365   -3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110   -0.4746    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2026    1.3824    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604    0.7767    2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6557    0.9233    3.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428    2.3278    2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720   -1.2370    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -1.2205    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3132   -0.2309    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416    3.2256   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659    3.4597    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816    5.1359   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223    3.6516   -1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436    5.1336   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394    4.6090    1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    5.7583    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281    5.6311    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843    2.4985    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021    2.4201    2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326    4.4468    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918    4.5180    2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3695    4.8891   -0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    3.7854   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3241    2.5415   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222    3.0873    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492    0.0156    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -1.9275   -2.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692    1.7155   -2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049    1.0225   -3.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897   -0.9557   -3.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567   -0.3303   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971   -2.0771    0.2958 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 16 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
 23 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  0
 37 42  1  0
 42 43  1  0
 43 44  2  0
 43  4  1  0
 34 30  1  0
 41 38  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  6
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  1
  8 53  1  1
  9 54  1  1
 10 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 11 60  1  0
 13 61  1  0
 13 62  1  0
 13 63  1  0
 16 64  1  1
 17 65  1  6
 18 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 19 71  1  0
 23 72  1  6
 24 73  1  1
 25 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 30 81  1  1
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  1  0
 37 88  1  6
 39 89  1  0
 40 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
 42 94  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       1.936  -2.397   3.138  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.815  -3.134   2.492  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.401  -3.253   3.386  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.434  -2.563   1.111  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.613  -3.370   0.672  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.798  -3.094   0.097  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.918  -3.356   0.610  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.841  -2.437  -1.234  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.454  -3.494  -2.246  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.357  -4.688  -2.262  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.279  -2.887  -3.632  0.00  0.00           C+0
HETATM   12  N   UNK     0      -3.052  -1.748  -1.506  0.00  0.00           N+0
HETATM   13  C   UNK     0      -4.212  -2.336  -2.166  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.192  -0.385  -1.127  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.957   0.413  -1.755  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.460   0.236   0.036  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.597   0.617   1.006  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.072   1.250   2.271  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.402  -0.589   1.411  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.881   1.386  -0.486  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.680   1.805  -0.883  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.011   1.442  -1.885  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.009   2.865  -0.045  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.024   3.985   0.025  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.366   4.512  -1.341  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.735   5.029   1.040  0.00  0.00           C+0
HETATM   27  N   UNK     0       0.326   2.439   1.267  0.00  0.00           N+0
HETATM   28  C   UNK     0       1.524   1.953   1.798  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.415   0.902   2.539  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.883   2.458   1.643  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.968   3.917   1.275  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.815   3.938  -0.005  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.736   2.774   0.330  0.00  0.00           C+0
HETATM   34  N   UNK     0       3.742   1.755   0.725  0.00  0.00           N+0
HETATM   35  C   UNK     0       3.677   0.412   0.331  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.759  -0.301   0.436  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.540  -0.363  -0.205  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.674  -0.358  -1.736  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.678  -1.153  -2.346  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.111   0.816  -2.480  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.002  -0.420  -2.382  0.00  0.00           C+0
HETATM   42  N   UNK     0       2.689  -1.779   0.148  0.00  0.00           N+0
HETATM   43  C   UNK     0       1.661  -2.716   0.293  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.766  -3.823  -0.330  0.00  0.00           O+0
HETATM   45  H   UNK     0       2.770  -3.107   3.416  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.598  -1.991   4.126  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.390  -1.655   2.486  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.150  -4.173   2.278  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.642  -2.328   3.925  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.247  -3.611   2.771  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.166  -4.071   4.128  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.207  -1.514   1.286  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.964  -1.719  -1.235  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.444  -3.845  -1.946  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.194  -4.638  -1.535  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.807  -5.631  -1.958  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.712  -4.952  -3.302  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.734  -1.862  -3.691  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.209  -2.748  -3.897  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.690  -3.559  -4.431  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.909  -1.538  -2.554  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.823  -2.889  -1.422  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.963  -2.937  -3.035  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.811  -0.475   0.542  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.203   1.382   0.496  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.060   0.777   2.437  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.656   0.923   3.167  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.943   2.328   2.213  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.672  -1.237   0.565  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.867  -1.220   2.150  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.313  -0.231   1.928  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.942   3.226  -0.528  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.966   3.460   0.375  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.282   5.136  -1.240  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.622   3.652  -1.972  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.544   5.134  -1.748  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.239   4.609   1.948  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.003   5.758   0.603  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.628   5.631   1.302  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.484   2.498   1.973  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.402   2.420   2.675  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.033   4.447   1.191  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.592   4.518   2.003  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.370   4.889  -0.106  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.230   3.785  -0.910  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.324   2.542  -0.538  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.322   3.087   1.221  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.549   0.016   0.010  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.137  -1.928  -2.724  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.569   1.716  -2.075  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.605   1.022  -3.467  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.090  -0.956  -3.357  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.957  -0.330  -1.865  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.697  -2.077   0.296  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3    4   48                                             
CONECT    3    2   49   50   51                                             
CONECT    4    2    5   43   52                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12   53                                             
CONECT    9    8   10   11   54                                             
CONECT   10    9   55   56   57                                             
CONECT   11    9   58   59   60                                             
CONECT   12    8   13   14                                                  
CONECT   13   12   61   62   63                                             
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20   64                                             
CONECT   17   16   18   19   65                                             
CONECT   18   17   66   67   68                                             
CONECT   19   17   69   70   71                                             
CONECT   20   16   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27   72                                             
CONECT   24   23   25   26   73                                             
CONECT   25   24   74   75   76                                             
CONECT   26   24   77   78   79                                             
CONECT   27   23   28   80                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34   81                                             
CONECT   31   30   32   82   83                                             
CONECT   32   31   33   84   85                                             
CONECT   33   32   34   86   87                                             
CONECT   34   33   35   30                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42   88                                             
CONECT   38   37   39   40   41                                             
CONECT   39   38   89                                                       
CONECT   40   38   41   90   91                                             
CONECT   41   40   38   92   93                                             
CONECT   42   37   43   94                                                  
CONECT   43   42   44    4                                                  
CONECT   44   43                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   13                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   19                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   33                                                            
CONECT   88   37                                                            
CONECT   89   39                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
CONECT   94   42                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  192    0
END

RDKit          3D

94 96  0  0  0  0  0  0  0  0999 V2000
    1.9361   -2.3972    3.1378 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
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
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 20 21  1  0
 21 22  2  0
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 23 24  1  0
 24 25  1  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
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 37 38  1  0
 38 39  1  6
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 37 42  1  0
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 43 44  2  0
 43  4  1  0
 34 30  1  0
 41 38  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  6
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  3 50  1  0
  3 51  1  0
  4 52  1  1
  8 53  1  1
  9 54  1  1
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 10 57  1  0
 11 58  1  0
 11 59  1  0
 11 60  1  0
 13 61  1  0
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 13 63  1  0
 16 64  1  1
 17 65  1  6
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 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 19 71  1  0
 23 72  1  6
 24 73  1  1
 25 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 30 81  1  1
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  1  0
 37 88  1  6
 39 89  1  0
 40 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
 42 94  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₁H₅₀N₄O₉

Average Mass

622.7600 Da

Monoisotopic Mass

622.35778 Da

IUPAC Name

(3R,6S,9R,12S,15R,20aS)-15-(1-hydroxycyclopropyl)-8-methyl-3,6,9,12-tetrakis(propan-2-yl)-octadecahydropyrrolo[2,1-l]1,7-dioxa-4,10,13,16-tetraazacyclooctadecane-1,4,7,10,13,16-hexone

Traditional Name

(3R,6S,9R,12S,15R,20aS)-15-(1-hydroxycyclopropyl)-3,6,9,12-tetraisopropyl-8-methyl-decahydro-2H-pyrrolo[2,1-l]1,7-dioxa-4,10,13,16-tetraazacyclooctadecane-1,4,7,10,13,16-hexone

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](OC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](OC1=O)C(C)C)C(C)C)C1(O)CC1

InChI Identifier

InChI=1S/C31H50N4O9/c1-15(2)20-29(40)44-23(18(7)8)27(38)34(9)21(16(3)4)30(41)43-22(17(5)6)26(37)33-24(31(42)12-13-31)28(39)35-14-10-11-19(35)25(36)32-20/h15-24,42H,10-14H2,1-9H3,(H,32,36)(H,33,37)/t19-,20+,21+,22-,23-,24-/m0/s1

InChI Key

JCPCKJXCAPNLKN-ZUYVPRDGSA-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
Amycolatopsis	NPAtlas	29138482

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Macrolide
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Tertiary alcohol
Pyrrolidine
Lactone
Lactam
Cyclopropanol
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.92	ALOGPS
logP	1.63	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	10.46	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	171.65 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	157.1 m³·mol⁻¹	ChemAxon
Polarizability	64.55 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

NPAtlas ID

NPA021718

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438834

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589499

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hashizume H, Iijima K, Yamashita K, Kimura T, Wada SI, Sawa R, Igarashi M: Valgamicin C, a novel cyclic depsipeptide containing the unusual amino acid cleonine, and related valgamicins A, T and V produced by Amycolatopsis sp. ML1-hF4. J Antibiot (Tokyo). 2017 Nov 15. pii: ja2017135. doi: 10.1038/ja.2017.135. [PubMed:29138482 ]

Showing NP-Card for Valgamicin C (NP0017253)

MOL for NP0017253 (Valgamicin C)

3D MOL for NP0017253 (Valgamicin C)

3D SDF for NP0017253 (Valgamicin C)

3D-SDF for NP0017253 (Valgamicin C)

PDB for NP0017253 (Valgamicin C)

3D PDB for NP0017253 (Valgamicin C)

SMILES for NP0017253 (Valgamicin C)

INCHI for NP0017253 (Valgamicin C)

Structure for NP0017253 (Valgamicin C)

3D Structure for NP0017253 (Valgamicin C)