NP-MRD: Showing NP-Card for Arthrichitin (NP0003894)

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Record Information

Version

2.0

Created at

2020-12-09 01:26:46 UTC

Updated at

2021-07-15 16:47:40 UTC

NP-MRD ID

NP0003894

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Arthrichitin

Provided By

NPAtlas

Description

Arthrichitin is found in Arthrinium, Arthrinium phaeospermum and Halorosellinia oceanica. Arthrichitin was first documented in 1996 (PMID: 11667526). Based on a literature review very few articles have been published on 3-[13-(decan-2-yl)-5,8,11-trihydroxy-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-9-yl]propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117493D          

 92 94  0  0  0  0            999 V2000
   -9.5874   -0.1145    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2207   -0.3450   -1.2727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5665   -1.6476   -1.5192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3527   -2.0336   -0.8099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1261   -1.2257   -0.9232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1781    0.1409   -0.3593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8530    0.8968   -0.5414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7515    0.1479    0.1590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4210    0.8887    0.0278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0955    0.9807   -1.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191    0.2388    0.9293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1715    0.7721    0.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775    1.3747    1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790    0.9048    2.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    2.8246    1.4078 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3950    3.4950    0.2929 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7102    4.8733    0.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504    3.0417    1.3040 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    2.1685    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862    2.3715    2.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743    0.9376    0.4004 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1478    0.9729   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717    1.1794   -1.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3529    0.7756    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423    0.3006    1.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7687    0.2511    2.1612 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5272    0.6687    1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8869    0.8032    0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4312    1.2716   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5616    1.6100   -1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1934    1.4776   -1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6657    1.0051    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    0.9899   -0.6773 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241    0.0716   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768    0.4935   -2.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -1.3400   -1.0133 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2910   -1.9636    0.1742 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9281   -3.4104    0.3471 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3927   -4.2417   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   -5.4084   -0.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111   -3.7814   -1.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -1.4961   -1.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740   -1.8567   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713   -2.9783   -0.6771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -1.2746    0.8394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8353   -1.8450    2.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6672    0.1105    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9917    0.7639    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8048   -1.2388   -2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3158   -1.8382   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9551    0.7958   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2568    0.0248    0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566    1.9343   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6767    0.8878   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0057   -0.1233    1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445   -0.8266   -0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606    1.9288    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940    1.4269   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958    0.0481   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155    1.7366   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452    0.3581    1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    3.3010    2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032    3.3578    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648    3.1652   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    5.3089   -0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934    4.0839    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    0.1072    1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721   -0.0111    2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1378   -0.0670    3.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5813    0.5380    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4955    1.3587   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9933    1.9808   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5385    1.7478   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    1.9932   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475   -1.8822   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -1.9832   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -1.3987    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370   -3.7485    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874   -3.6019    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609   -4.0525   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   -1.2707   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850   -1.5565    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318   -1.3990    2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705   -1.5910    2.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   -2.9301    2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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  1 47  1  0  0  0  0
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M  END

     RDKit          3D

 92 94  0  0  0  0  0  0  0  0999 V2000
   -9.5874   -0.1145    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2207   -0.3450   -1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1261   -1.2257   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8530    0.8968   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515    0.1479    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210    0.8887    0.0278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0955    0.9807   -1.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191    0.2388    0.9293 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3950    3.4950    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    4.8733    0.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6169    2.1685    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862    2.3715    2.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1478    0.9729   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717    1.1794   -1.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3529    0.7756    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117493D          

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M  END
> <DATABASE_ID>
NP0003894

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H46N4O9/c1-4-5-6-7-8-9-12-19(2)29-20(3)30(42)35-24(15-16-26(39)40)31(43)37-27(32(44)36-25(18-38)33(45)46-29)28(41)22-17-34-23-14-11-10-13-21(22)23/h10-11,13-14,17,19-20,24-25,27,29,34,38H,4-9,12,15-16,18H2,1-3H3,(H,35,42)(H,36,44)(H,37,43)(H,39,40)/t19-,20-,24+,25-,27-,29-/m0/s1

> <INCHI_KEY>
VNRAPWIEXZLTKI-UHFFFAOYSA-N

> <FORMULA>
C33H46N4O9

> <MOLECULAR_WEIGHT>
642.75

> <EXACT_MASS>
642.326479077

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
69.03703351683694

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3S,6S,9R,12S,13S)-13-[(2S)-decan-2-yl]-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-9-yl]propanoic acid

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.0888644473333318

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.17070480271107

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.87296413696534

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1026793156277281

> <JCHEM_POLAR_SURFACE_AREA>
203.98999999999995

> <JCHEM_REFRACTIVITY>
166.36510000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,6S,9R,12S,13S)-13-[(2S)-decan-2-yl]-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-9-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 94  0  0  0  0  0  0  0  0999 V2000
   -9.5874   -0.1145    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2207   -0.3450   -1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5665   -1.6476   -1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3527   -2.0336   -0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1261   -1.2257   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1781    0.1409   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530    0.8968   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515    0.1479    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210    0.8887    0.0278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0955    0.9807   -1.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191    0.2388    0.9293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1715    0.7721    0.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775    1.3747    1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790    0.9048    2.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    2.8246    1.4078 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3950    3.4950    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    4.8733    0.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504    3.0417    1.3040 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    2.1685    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862    2.3715    2.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743    0.9376    0.4004 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1478    0.9729   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717    1.1794   -1.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3529    0.7756    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423    0.3006    1.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7687    0.2511    2.1612 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5272    0.6687    1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8869    0.8032    0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4312    1.2716   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5616    1.6100   -1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1934    1.4776   -1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6657    1.0051    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    0.9899   -0.6773 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241    0.0716   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768    0.4935   -2.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -1.3400   -1.0133 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2910   -1.9636    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281   -3.4104    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927   -4.2417   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   -5.4084   -0.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111   -3.7814   -1.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -1.4961   -1.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740   -1.8567   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713   -2.9783   -0.6771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -1.2746    0.8394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8353   -1.8450    2.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6672    0.1105    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9917    0.7639    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3108   -1.0239    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7808    0.5087   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2544   -0.4316   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3903   -2.4359   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4012   -1.7452   -2.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1222   -3.1139   -1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5836   -2.1623    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8048   -1.2388   -2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3158   -1.8382   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9551    0.7958   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2568    0.0248    0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566    1.9343   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6767    0.8878   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0057   -0.1233    1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445   -0.8266   -0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606    1.9288    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940    1.4269   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958    0.0481   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155    1.7366   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452    0.3581    1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    3.3010    2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032    3.3578    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648    3.1652   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    5.3089   -0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934    4.0839    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    0.1072    1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721   -0.0111    2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1378   -0.0670    3.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5813    0.5380    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4955    1.3587   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9933    1.9808   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5385    1.7478   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    1.9932   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475   -1.8822   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -1.9832   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -1.3987    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370   -3.7485    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874   -3.6019    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609   -4.0525   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   -1.2707   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850   -1.5565    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318   -1.3990    2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705   -1.5910    2.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   -2.9301    2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 21 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 36 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 45 11  1  0
 32 24  1  0
 32 27  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  1
 10 65  1  0
 10 66  1  0
 10 67  1  0
 11 68  1  1
 15 69  1  1
 16 70  1  0
 16 71  1  0
 17 72  1  0
 18 73  1  0
 21 74  1  1
 25 75  1  0
 26 76  1  0
 28 77  1  0
 29 78  1  0
 30 79  1  0
 31 80  1  0
 33 81  1  0
 36 82  1  6
 37 83  1  0
 37 84  1  0
 38 85  1  0
 38 86  1  0
 41 87  1  0
 42 88  1  0
 45 89  1  6
 46 90  1  0
 46 91  1  0
 46 92  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      -9.587  -0.115   0.164  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.221  -0.345  -1.273  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.566  -1.648  -1.519  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.353  -2.034  -0.810  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.126  -1.226  -0.923  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.178   0.141  -0.359  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.853   0.897  -0.541  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.752   0.148   0.159  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.421   0.889   0.028  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.095   0.981  -1.412  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.419   0.239   0.929  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.172   0.772   0.923  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.778   1.375   1.591  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.579   0.905   2.495  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.127   2.825   1.408  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.395   3.495   0.293  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.710   4.873   0.399  0.00  0.00           O+0
HETATM   18  N   UNK     0       2.550   3.042   1.304  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.617   2.168   1.284  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.586   2.372   2.060  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.774   0.938   0.400  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.148   0.973  -0.219  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.272   1.179  -1.457  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.353   0.776   0.557  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.442   0.301   1.839  0.00  0.00           C+0
HETATM   26  N   UNK     0       7.769   0.251   2.161  0.00  0.00           N+0
HETATM   27  C   UNK     0       8.527   0.669   1.152  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.887   0.803   0.986  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.431   1.272  -0.189  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.562   1.610  -1.218  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.193   1.478  -1.060  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.666   1.005   0.129  0.00  0.00           C+0
HETATM   33  N   UNK     0       2.840   0.990  -0.677  0.00  0.00           N+0
HETATM   34  C   UNK     0       2.024   0.072  -1.286  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.377   0.494  -2.346  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.694  -1.340  -1.013  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.291  -1.964   0.174  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.928  -3.410   0.347  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.393  -4.242  -0.757  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.945  -5.408  -0.880  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.311  -3.781  -1.662  0.00  0.00           O+0
HETATM   42  N   UNK     0       0.259  -1.496  -1.178  0.00  0.00           N+0
HETATM   43  C   UNK     0      -0.774  -1.857  -0.348  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.371  -2.978  -0.677  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.381  -1.275   0.839  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.835  -1.845   2.160  0.00  0.00           C+0
HETATM   47  H   UNK     0     -10.667   0.111   0.247  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.992   0.764   0.538  0.00  0.00           H+0
HETATM   49  H   UNK     0      -9.311  -1.024   0.738  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.781   0.509  -1.779  0.00  0.00           H+0
HETATM   51  H   UNK     0     -10.254  -0.432  -1.831  0.00  0.00           H+0
HETATM   52  H   UNK     0      -9.390  -2.436  -1.368  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.401  -1.745  -2.640  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.122  -3.114  -1.122  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.584  -2.162   0.315  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.805  -1.239  -2.002  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.316  -1.838  -0.387  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.955   0.796  -0.719  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.257   0.025   0.765  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.957   1.934  -0.222  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.677   0.888  -1.644  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.006  -0.123   1.188  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.644  -0.827  -0.416  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.561   1.929   0.439  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.094   1.427  -1.621  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.296   0.048  -1.967  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.816   1.737  -1.849  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.945   0.358   1.951  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.751   3.301   2.364  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.703   3.358   0.349  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.765   3.165  -0.679  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.398   5.309  -0.455  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.793   4.084   1.233  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.788   0.107   1.067  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.672  -0.011   2.531  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.138  -0.067   3.067  0.00  0.00           H+0
HETATM   77  H   UNK     0      10.581   0.538   1.798  0.00  0.00           H+0
HETATM   78  H   UNK     0      11.495   1.359  -0.272  0.00  0.00           H+0
HETATM   79  H   UNK     0       9.993   1.981  -2.149  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.539   1.748  -1.874  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.783   1.993  -1.095  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.147  -1.882  -1.908  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.408  -1.983  -0.005  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.123  -1.399   1.122  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.537  -3.749   1.254  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.887  -3.602   0.655  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.261  -4.053  -1.736  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.034  -1.271  -2.196  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.485  -1.557   0.935  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.132  -1.399   2.345  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.571  -1.591   2.988  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.892  -2.930   2.070  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3   50   51                                             
CONECT    3    2    4   52   53                                             
CONECT    4    3    5   54   55                                             
CONECT    5    4    6   56   57                                             
CONECT    6    5    7   58   59                                             
CONECT    7    6    8   60   61                                             
CONECT    8    7    9   62   63                                             
CONECT    9    8   10   11   64                                             
CONECT   10    9   65   66   67                                             
CONECT   11    9   12   45   68                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   18   69                                             
CONECT   16   15   17   70   71                                             
CONECT   17   16   72                                                       
CONECT   18   15   19   73                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   33   74                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   32                                                  
CONECT   25   24   26   75                                                  
CONECT   26   25   27   76                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   77                                                  
CONECT   29   28   30   78                                                  
CONECT   30   29   31   79                                                  
CONECT   31   30   32   80                                                  
CONECT   32   31   24   27                                                  
CONECT   33   21   34   81                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   42   82                                             
CONECT   37   36   38   83   84                                             
CONECT   38   37   39   85   86                                             
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   87                                                       
CONECT   42   36   43   88                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   11   89                                             
CONECT   46   45   90   91   92                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    2                                                            
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59    6                                                            
CONECT   60    7                                                            
CONECT   61    7                                                            
CONECT   62    8                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   10                                                            
CONECT   67   10                                                            
CONECT   68   11                                                            
CONECT   69   15                                                            
CONECT   70   16                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   21                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   33                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   41                                                            
CONECT   88   42                                                            
CONECT   89   45                                                            
CONECT   90   46                                                            
CONECT   91   46                                                            
CONECT   92   46                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  188    0
END

RDKit          3D

92 94  0  0  0  0  0  0  0  0999 V2000
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  5 57  1  0
  6 58  1  0
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  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  1
 10 65  1  0
 10 66  1  0
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 15 69  1  1
 16 70  1  0
 16 71  1  0
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 25 75  1  0
 26 76  1  0
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 29 78  1  0
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 31 80  1  0
 33 81  1  0
 36 82  1  6
 37 83  1  0
 37 84  1  0
 38 85  1  0
 38 86  1  0
 41 87  1  0
 42 88  1  0
 45 89  1  6
 46 90  1  0
 46 91  1  0
 46 92  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-[13-(Decan-2-yl)-5,8,11-trihydroxy-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-9-yl]propanoate	Generator

Chemical Formula

C₃₃H₄₆N₄O₉

Average Mass

642.7500 Da

Monoisotopic Mass

642.32648 Da

IUPAC Name

3-[(3S,6S,9R,12S,13S)-13-[(2S)-decan-2-yl]-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-9-yl]propanoic acid

Traditional Name

3-[(3S,6S,9R,12S,13S)-13-[(2S)-decan-2-yl]-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-9-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCC(C)C1OC(=O)C(CO)NC(=O)C(NC(=O)C(CCC(O)=O)NC(=O)C1C)C(=O)C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C33H46N4O9/c1-4-5-6-7-8-9-12-19(2)29-20(3)30(42)35-24(15-16-26(39)40)31(43)37-27(32(44)36-25(18-38)33(45)46-29)28(41)22-17-34-23-14-11-10-13-21(22)23/h10-11,13-14,17,19-20,24-25,27,29,34,38H,4-9,12,15-16,18H2,1-3H3,(H,35,42)(H,36,44)(H,37,43)(H,39,40)

InChI Key

VNRAPWIEXZLTKI-UHFFFAOYSA-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
Arthrinium	NPAtlas	11667526
Arthrinium phaeospermum	Fungi	KNApSAcK
Halorosellinia oceanica	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.92	ALOGPS
logP	3.09	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.87	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	203.99 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	166.37 m³·mol⁻¹	ChemAxon
Polarizability	69.04 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

NPA018947

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28590602

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73108443

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Vijayakumar EK, Roy K, Chatterjee S, Deshmukh SK, Ganguli BN, Fehlhaber HW, Kogler H: Arthrichitin. A New Cell Wall Active Metabolite from Arthrinium phaeospermum. J Org Chem. 1996 Sep 20;61(19):6591-6593. doi: 10.1021/jo960769n. [PubMed:11667526 ]

Showing NP-Card for Arthrichitin (NP0003894)

MOL for NP0003894 (Arthrichitin)

3D MOL for NP0003894 (Arthrichitin)

3D SDF for NP0003894 (Arthrichitin)

3D-SDF for NP0003894 (Arthrichitin)

PDB for NP0003894 (Arthrichitin)

3D PDB for NP0003894 (Arthrichitin)

SMILES for NP0003894 (Arthrichitin)

INCHI for NP0003894 (Arthrichitin)

Structure for NP0003894 (Arthrichitin)

3D Structure for NP0003894 (Arthrichitin)