NP-MRD: Showing NP-Card for Scopularide B (NP0007703)

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Record Information

Version

2.0

Created at

2020-12-09 04:30:48 UTC

Updated at

2021-07-15 16:58:18 UTC

NP-MRD ID

NP0007703

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Scopularide B

Provided By

NPAtlas

Description

(3S,6S,9R,12S,19S)-3-benzyl-19-(decan-2-yl)-5,8,11,14,17-pentahydroxy-6-methyl-9-(2-methylpropyl)-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one 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. Scopularide B is found in Scopulariopsis brevicaulis. Based on a literature review very few articles have been published on (3S,6S,9R,12S,19S)-3-benzyl-19-(decan-2-yl)-5,8,11,14,17-pentahydroxy-6-methyl-9-(2-methylpropyl)-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119523D          

111112  0  0  0  0            999 V2000
    8.9421    0.4626   -1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1884    0.3539   -0.1020 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9959    0.0362    0.7157 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3037   -1.2617    0.5085 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7552   -1.5278   -0.8498 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0362   -2.8840   -0.8605 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8910   -2.9521    0.0939 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8393   -1.8988   -0.2215 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7505   -2.0483    0.7833 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3836   -1.8256    2.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574   -0.9986    0.6808 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368   -0.9822   -0.6159 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4624   -2.2929   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -2.8587   -2.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493   -3.0131   -0.5757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -3.3599    0.7918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9625   -2.5035    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834   -1.7247    2.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296   -2.4468    1.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873   -3.2214    0.0454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2513   -3.8873    0.5673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2817   -2.9465    1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8871   -4.7361   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -2.5889   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238   -3.4358   -2.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584   -1.2360   -1.5935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986   -0.0753   -0.8268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9539    0.5763   -0.1496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0475    1.0962   -1.0033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7238    0.0400   -1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1285    1.7646   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164    0.8653   -1.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981    0.9443   -2.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684    1.6238   -1.5665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    2.6248   -0.5635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8495    3.5411   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811    2.0780    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226    1.6319    1.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782    2.0155    1.0976 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    2.3700    0.2621 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8796    3.6908    0.7367 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9725    4.8176    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686    5.6170   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    6.7038   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840    6.9952    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    6.2103    1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844    5.1265    1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359    1.3789    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5553    1.7010   -0.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357    0.2167    1.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4007   -0.3724   -2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4768    1.3914   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8753    0.6192   -1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818   -0.4262    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5813    1.3388    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    0.8986    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3249    0.1536    1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3975   -1.2294    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9507   -2.1370    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5752   -1.6717   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0214   -0.7827   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7012   -3.0585   -1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -3.6372   -0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771   -2.8081    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343   -3.9653    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570   -1.8799   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622   -0.9167   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259   -3.0751    0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158   -1.4033    2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802   -1.0557    2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462   -2.7519    2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554   -1.2486    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863   -0.2452   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916   -0.4878   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0362   -3.4158    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464   -4.4231    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9353   -1.7702    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881   -4.1218   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9569   -4.6132    1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9814   -3.5669    1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9182   -2.1646    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9052   -2.6009    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4082   -4.1280   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1127   -5.3256   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5733   -5.4888   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762   -1.0021   -2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0720   -0.3425   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5542    1.3830    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3759   -0.1793    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7245    1.8939   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8480    0.1621   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5045    0.1643   -2.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5522   -0.9899   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6037    2.2987    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6891    2.5260   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8342    1.0472    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438    1.4656   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568    3.3097   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212    4.5760   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525    3.3835    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    3.2936   -1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337    1.6839    2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232    2.3874   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984    3.8527    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005    3.4828    1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    5.4046   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    7.3481   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708    7.8561    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    6.4480    2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596    4.5041    2.6636 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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
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 26 27  1  0  0  0  0
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 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 46110  1  0  0  0  0
 47111  1  0  0  0  0
M  END

     RDKit          3D

111112  0  0  0  0  0  0  0  0999 V2000
    8.9421    0.4626   -1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1884    0.3539   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9959    0.0362    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3037   -1.2617    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552   -1.5278   -0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362   -2.8840   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8393   -1.8988   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3836   -1.8256    2.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574   -0.9986    0.6808 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1294   -2.8587   -2.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493   -3.0131   -0.5757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -3.3599    0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625   -2.5035    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834   -1.7247    2.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296   -2.4468    1.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873   -3.2214    0.0454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2513   -3.8873    0.5673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2817   -2.9465    1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8871   -4.7361   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -2.5889   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238   -3.4358   -2.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119523D          

111112  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0007703

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)C([H])([H])[C@]([H])(OC(=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)C1([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])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[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/C38H61N5O7/c1-8-9-10-11-12-14-17-26(6)31-22-32(44)39-23-33(45)43-34(25(4)5)37(48)41-29(20-24(2)3)36(47)40-27(7)35(46)42-30(38(49)50-31)21-28-18-15-13-16-19-28/h13,15-16,18-19,24-27,29-31,34H,8-12,14,17,20-23H2,1-7H3,(H,39,44)(H,40,47)(H,41,48)(H,42,46)(H,43,45)/t26-,27+,29-,30+,31+,34+/m1/s1

> <INCHI_KEY>
RALTUMFCLLNZRF-ZWQOBNLXSA-N

> <FORMULA>
C38H61N5O7

> <MOLECULAR_WEIGHT>
699.934

> <EXACT_MASS>
699.457099324

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
77.6782229705965

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9R,12S,19S)-3-benzyl-19-[(2R)-decan-2-yl]-6-methyl-9-(2-methylpropyl)-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.823513518

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.198516758732216

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.716038060555512

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0766371649308453

> <JCHEM_POLAR_SURFACE_AREA>
171.79999999999998

> <JCHEM_REFRACTIVITY>
190.4558

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9R,12S,19S)-3-benzyl-19-[(2R)-decan-2-yl]-12-isopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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   -3.0720   -0.3425   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5542    1.3830    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3759   -0.1793    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7245    1.8939   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8480    0.1621   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5045    0.1643   -2.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5522   -0.9899   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6037    2.2987    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6891    2.5260   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8342    1.0472    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438    1.4656   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568    3.3097   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212    4.5760   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525    3.3835    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    3.2936   -1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337    1.6839    2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232    2.3874   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984    3.8527    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005    3.4828    1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    5.4046   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    7.3481   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708    7.8561    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    6.4480    2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596    4.5041    2.6636 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
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 27 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 40 48  1  0
 48 49  2  0
 48 50  1  0
 50 11  1  0
 47 42  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
  7 65  1  0
  8 66  1  0
  8 67  1  0
  9 68  1  1
 10 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  1
 12 73  1  0
 12 74  1  0
 15 75  1  0
 16 76  1  0
 16 77  1  0
 19 78  1  0
 20 79  1  6
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 22 81  1  0
 22 82  1  0
 22 83  1  0
 23 84  1  0
 23 85  1  0
 23 86  1  0
 26 87  1  0
 27 88  1  1
 28 89  1  0
 28 90  1  0
 29 91  1  6
 30 92  1  0
 30 93  1  0
 30 94  1  0
 31 95  1  0
 31 96  1  0
 31 97  1  0
 34 98  1  0
 35 99  1  6
 36100  1  0
 36101  1  0
 36102  1  0
 39103  1  0
 40104  1  6
 41105  1  0
 41106  1  0
 43107  1  0
 44108  1  0
 45109  1  0
 46110  1  0
 47111  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       8.942   0.463  -1.563  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.188   0.354  -0.102  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.996   0.036   0.716  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.304  -1.262   0.508  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.755  -1.528  -0.850  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.036  -2.884  -0.861  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.891  -2.952   0.094  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.839  -1.899  -0.222  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.751  -2.048   0.783  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.384  -1.826   2.165  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.657  -0.999   0.681  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.937  -0.982  -0.616  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.462  -2.293  -1.061  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.129  -2.859  -2.003  0.00  0.00           O+0
HETATM   15  N   UNK     0      -0.649  -3.013  -0.576  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.943  -3.360   0.792  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.962  -2.503   1.402  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.583  -1.725   2.346  0.00  0.00           O+0
HETATM   19  N   UNK     0      -3.330  -2.447   1.056  0.00  0.00           N+0
HETATM   20  C   UNK     0      -3.987  -3.221   0.045  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.251  -3.887   0.567  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.282  -2.946   1.080  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.887  -4.736  -0.517  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.155  -2.589  -1.270  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.324  -3.436  -2.257  0.00  0.00           O+0
HETATM   26  N   UNK     0      -4.158  -1.236  -1.593  0.00  0.00           N+0
HETATM   27  C   UNK     0      -3.799  -0.075  -0.827  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.954   0.576  -0.150  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.048   1.096  -1.003  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.724   0.040  -1.834  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.128   1.765  -0.139  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.116   0.865  -1.784  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.698   0.944  -2.926  0.00  0.00           O+0
HETATM   34  N   UNK     0      -1.968   1.624  -1.567  0.00  0.00           N+0
HETATM   35  C   UNK     0      -1.696   2.625  -0.564  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.849   3.541  -0.269  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.181   2.078   0.717  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.023   1.632   1.535  0.00  0.00           O+0
HETATM   39  N   UNK     0       0.178   2.015   1.098  0.00  0.00           N+0
HETATM   40  C   UNK     0       1.305   2.370   0.262  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.880   3.691   0.737  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.973   4.818   0.702  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.869   5.617  -0.413  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.003   6.704  -0.452  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.784   6.995   0.645  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.693   6.210   1.762  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.184   5.127   1.784  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.436   1.379   0.389  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.555   1.701  -0.115  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.236   0.217   1.015  0.00  0.00           O+0
HETATM   51  H   UNK     0       9.401  -0.372  -2.130  0.00  0.00           H+0
HETATM   52  H   UNK     0       9.477   1.391  -1.918  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.875   0.619  -1.803  0.00  0.00           H+0
HETATM   54  H   UNK     0       9.982  -0.426   0.065  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.581   1.339   0.284  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.272   0.899   0.611  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.325   0.154   1.802  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.397  -1.229   1.199  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.951  -2.137   0.833  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.575  -1.672  -1.607  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.021  -0.783  -1.193  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.701  -3.059  -1.884  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.792  -3.637  -0.599  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.177  -2.808   1.151  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.434  -3.965   0.029  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.557  -1.880  -1.266  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.362  -0.917  -0.020  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.326  -3.075   0.798  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.616  -1.403   2.867  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.180  -1.056   2.096  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.746  -2.752   2.609  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.955  -1.249   1.530  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.086  -0.245  -0.495  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.592  -0.488  -1.366  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.378  -3.364  -1.281  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.036  -3.416   1.447  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.346  -4.423   0.856  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.935  -1.770   1.611  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.288  -4.122  -0.100  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.957  -4.613   1.373  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.981  -3.567   1.723  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.918  -2.165   1.767  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.905  -2.601   0.254  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.408  -4.128  -1.276  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.113  -5.326  -1.073  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.573  -5.489  -0.076  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.476  -1.002  -2.592  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.072  -0.343  -0.019  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.554   1.383   0.517  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.376  -0.179   0.559  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.724   1.894  -1.709  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.848   0.162  -1.752  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.505   0.164  -2.917  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.552  -0.990  -1.462  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.604   2.299   0.680  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.689   2.526  -0.710  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.834   1.047   0.276  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.144   1.466  -2.248  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.857   3.310  -0.926  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.521   4.576  -0.327  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.252   3.384   0.753  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.649   3.294  -1.020  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.434   1.684   2.076  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.023   2.387  -0.795  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.798   3.853   0.099  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.301   3.483   1.764  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.473   5.405  -1.284  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.105   7.348  -1.314  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.471   7.856   0.608  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.307   6.448   2.610  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.260   4.504   2.664  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3   54   55                                             
CONECT    3    2    4   56   57                                             
CONECT    4    3    5   58   59                                             
CONECT    5    4    6   60   61                                             
CONECT    6    5    7   62   63                                             
CONECT    7    6    8   64   65                                             
CONECT    8    7    9   66   67                                             
CONECT    9    8   10   11   68                                             
CONECT   10    9   69   70   71                                             
CONECT   11    9   12   50   72                                             
CONECT   12   11   13   73   74                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   75                                                  
CONECT   16   15   17   76   77                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   78                                                  
CONECT   20   19   21   24   79                                             
CONECT   21   20   22   23   80                                             
CONECT   22   21   81   82   83                                             
CONECT   23   21   84   85   86                                             
CONECT   24   20   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   87                                                  
CONECT   27   26   28   32   88                                             
CONECT   28   27   29   89   90                                             
CONECT   29   28   30   31   91                                             
CONECT   30   29   92   93   94                                             
CONECT   31   29   95   96   97                                             
CONECT   32   27   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   98                                                  
CONECT   35   34   36   37   99                                             
CONECT   36   35  100  101  102                                             
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40  103                                                  
CONECT   40   39   41   48  104                                             
CONECT   41   40   42  105  106                                             
CONECT   42   41   43   47                                                  
CONECT   43   42   44  107                                                  
CONECT   44   43   45  108                                                  
CONECT   45   44   46  109                                                  
CONECT   46   45   47  110                                                  
CONECT   47   46   42  111                                                  
CONECT   48   40   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   11                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    7                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69   10                                                            
CONECT   70   10                                                            
CONECT   71   10                                                            
CONECT   72   11                                                            
CONECT   73   12                                                            
CONECT   74   12                                                            
CONECT   75   15                                                            
CONECT   76   16                                                            
CONECT   77   16                                                            
CONECT   78   19                                                            
CONECT   79   20                                                            
CONECT   80   21                                                            
CONECT   81   22                                                            
CONECT   82   22                                                            
CONECT   83   22                                                            
CONECT   84   23                                                            
CONECT   85   23                                                            
CONECT   86   23                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   28                                                            
CONECT   91   29                                                            
CONECT   92   30                                                            
CONECT   93   30                                                            
CONECT   94   30                                                            
CONECT   95   31                                                            
CONECT   96   31                                                            
CONECT   97   31                                                            
CONECT   98   34                                                            
CONECT   99   35                                                            
CONECT  100   36                                                            
CONECT  101   36                                                            
CONECT  102   36                                                            
CONECT  103   39                                                            
CONECT  104   40                                                            
CONECT  105   41                                                            
CONECT  106   41                                                            
CONECT  107   43                                                            
CONECT  108   44                                                            
CONECT  109   45                                                            
CONECT  110   46                                                            
CONECT  111   47                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  224    0
END

RDKit          3D

111112  0  0  0  0  0  0  0  0999 V2000
    8.9421    0.4626   -1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1884    0.3539   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9959    0.0362    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3037   -1.2617    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552   -1.5278   -0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362   -2.8840   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910   -2.9521    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393   -1.8988   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505   -2.0483    0.7833 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3836   -1.8256    2.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4359    1.3789    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7984    3.8527    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005    3.4828    1.7643 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

C₃₈H₆₁N₅O₇

Average Mass

699.9340 Da

Monoisotopic Mass

699.45710 Da

IUPAC Name

(3S,6S,9R,12S,19S)-3-benzyl-19-[(2R)-decan-2-yl]-6-methyl-9-(2-methylpropyl)-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone

Traditional Name

(3S,6S,9R,12S,19S)-3-benzyl-19-[(2R)-decan-2-yl]-12-isopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone

CAS Registry Number

Not Available

SMILES

CCCCCCCCC(C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O1

InChI Identifier

InChI=1S/C38H61N5O7/c1-8-9-10-11-12-14-17-26(6)31-22-32(44)39-23-33(45)43-34(25(4)5)37(48)41-29(20-24(2)3)36(47)40-27(7)35(46)42-30(38(49)50-31)21-28-18-15-13-16-19-28/h13,15-16,18-19,24-27,29-31,34H,8-12,14,17,20-23H2,1-7H3,(H,39,44)(H,40,47)(H,41,48)(H,42,46)(H,43,45)/t26?,27-,29+,30-,31-,34-/m0/s1

InChI Key

RALTUMFCLLNZRF-ZWQOBNLXSA-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
Scopulariopsis brevicaulis	NPAtlas	18412398

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
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.45	ALOGPS
logP	4.82	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	11.72	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	171.8 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	190.46 m³·mol⁻¹	ChemAxon
Polarizability	77.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA024739

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145720611

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Scopularide B (NP0007703)

MOL for NP0007703 (Scopularide B)

3D MOL for NP0007703 (Scopularide B)

3D SDF for NP0007703 (Scopularide B)

3D-SDF for NP0007703 (Scopularide B)

PDB for NP0007703 (Scopularide B)

3D PDB for NP0007703 (Scopularide B)

SMILES for NP0007703 (Scopularide B)

INCHI for NP0007703 (Scopularide B)

Structure for NP0007703 (Scopularide B)

3D Structure for NP0007703 (Scopularide B)