NP-MRD: Showing NP-Card for Penochalasin D (NP0025366)

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Record Information

Version

2.0

Created at

2021-06-19 17:30:24 UTC

Updated at

2021-06-29 23:50:16 UTC

NP-MRD ID

NP0025366

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Penochalasin D

Provided By

JEOL Database JEOL Logo

Description

Penochalasin D is found in Enterromorpha intestinalis. Penochalasin D was first documented in 2001 (Iwamoto, C., et al.). Based on a literature review very few articles have been published on Penochalasin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119303D          

 75 81  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  3  2  2  0
 34 37  1  0
 29 30  2  0
 36 35  1  0
 14 15  1  0
  9  8  1  0
 12 13  1  6
 35 34  1  0
  4  5  1  0
 34 33  1  0
 16 60  1  1
  6  4  1  0
 34 71  1  6
 33 32  2  0
  2  1  1  0
  4  3  1  0
  8  7  2  0
  7  6  1  0
 31 29  1  6
 10 11  1  0
 21 65  1  0
 20 64  1  0
 36 74  1  0
 36 75  1  0
 35 72  1  0
 35 73  1  0
 14 56  1  1
  9 51  1  1
 10 52  1  6
  8 50  1  0
  6 47  1  0
  6 48  1  0
  4 43  1  1
  3 42  1  0
 17 61  1  6
 28 70  1  0
 18 62  1  0
 18 63  1  0
 26 69  1  0
 25 68  1  0
 24 67  1  0
 23 66  1  0
 15 57  1  0
 15 58  1  0
 15 59  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
  5 44  1  0
  5 45  1  0
  5 46  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  7 49  1  0
M  END


  Mrv1652306192119303D          

 75 81  0  0  0  0            999 V2000
   -3.6588    0.0700    0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734    0.2358    1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907    1.4491    2.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814    1.9282    3.4590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7560    0.9519    4.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    2.6642    2.7784 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3278    1.9459    2.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9577    1.3830    1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    1.2430    0.2826 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1470    2.2072   -0.6557 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2954    3.2031   -1.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473    2.1553   -2.1093 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7126    2.6330   -3.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    1.1250   -2.4342 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3006    1.0662   -3.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665   -0.2630   -1.8393 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2081   -0.9708   -2.5965 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8257   -2.3185   -3.2382 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4119   -3.4093   -2.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565   -4.1984   -1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009   -5.1108   -0.8539 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698   -4.9431   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500   -5.6486   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041   -5.2502   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297   -4.1919   -2.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987   -3.5020   -2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -3.8783   -2.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796   -1.0765   -1.6545 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -0.7112   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498   -0.8113    0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -0.2065   -0.3166 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6126   -1.0898    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -1.0806    0.3457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -1.9296    1.4136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1089   -2.7324    1.9971 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1153   -1.9056    1.6801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9839   -1.0605    2.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944   -1.4513    3.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4114   -0.6427    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1768    1.0131    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552   -0.2964    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089    2.2958    1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341    2.7136    3.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293    0.5561    5.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738    0.1123    4.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    1.4630    5.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825    3.5918    3.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726    3.0078    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553    1.9376    3.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484    0.9756    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    1.5119    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633    2.4666   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.8042   -3.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876    3.1233   -3.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    3.3618   -2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375    1.4306   -1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848    2.0368   -4.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863    0.3223   -4.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427    0.8130   -4.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604   -0.8695   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -0.3453   -3.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -2.1472   -3.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885   -2.6860   -3.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -4.1939   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630   -5.8157   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554   -6.4737    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941   -5.7753   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145   -3.8962   -2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146   -2.6776   -3.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -1.4371   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -2.6008    0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369   -3.6992    1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -2.9391    3.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -2.5356    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861   -1.2529    2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 16  1  0  0  0  0
 14 16  1  0  0  0  0
 32 36  1  0  0  0  0
 19 27  1  0  0  0  0
 14 12  1  0  0  0  0
 31  9  1  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 10  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 12  1  0  0  0  0
 22 27  2  0  0  0  0
 12 11  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  2  0  0  0  0
 22 21  1  0  0  0  0
 25 24  1  0  0  0  0
 21 20  1  0  0  0  0
 24 23  2  0  0  0  0
 23 22  1  0  0  0  0
 31 32  1  0  0  0  0
 37 38  2  0  0  0  0
 37  2  1  0  0  0  0
 20 19  2  0  0  0  0
  3  2  2  0  0  0  0
 34 37  1  0  0  0  0
 29 30  2  0  0  0  0
 36 35  1  0  0  0  0
 14 15  1  0  0  0  0
  9  8  1  0  0  0  0
 12 13  1  6  0  0  0
 35 34  1  0  0  0  0
  4  5  1  0  0  0  0
 34 33  1  0  0  0  0
 16 60  1  1  0  0  0
  6  4  1  0  0  0  0
 34 71  1  6  0  0  0
 33 32  2  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  8  7  2  0  0  0  0
  7  6  1  0  0  0  0
 31 29  1  6  0  0  0
 10 11  1  0  0  0  0
 21 65  1  0  0  0  0
 20 64  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 14 56  1  1  0  0  0
  9 51  1  1  0  0  0
 10 52  1  6  0  0  0
  8 50  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  4 43  1  1  0  0  0
  3 42  1  0  0  0  0
 17 61  1  6  0  0  0
 28 70  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 26 69  1  0  0  0  0
 25 68  1  0  0  0  0
 24 67  1  0  0  0  0
 23 66  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  7 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025366

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C([H])=C(C2=C1C([H])=C([H])C([H])=C2[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]23C4=N[C@]([H])(C(=O)\C(=C([H])/[C@@]([H])(C([H])([H])[H])C([H])([H])\C([H])=C([H])/[C@@]2([H])[C@]2([H])O[C@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]13[H])C([H])([H])[H])C([H])([H])C4([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H37N3O3/c1-17-8-7-10-22-29-31(4,38-29)19(3)27-25(15-20-16-33-23-11-6-5-9-21(20)23)35-30(37)32(22,27)26-13-12-24(34-26)28(36)18(2)14-17/h5-7,9-11,14,16-17,19,22,24-25,27,29,33H,8,12-13,15H2,1-4H3,(H,35,37)/b10-7-,18-14-/t17-,19-,22-,24-,25-,27-,29-,31+,32+/m0/s1

> <INCHI_KEY>
UJPWZJUBKFMAST-ACKLPOROSA-N

> <FORMULA>
C32H37N3O3

> <MOLECULAR_WEIGHT>
511.666

> <EXACT_MASS>
511.283492063

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.74099868049189

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,6R,7S,8R,10S,11R,12Z,15S,16Z,19S)-5-[(1H-indol-3-yl)methyl]-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.0^{2,6}.0^{2,11}.0^{8,10}]docosa-1(22),12,16-triene-3,18-dione

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
5.085253821666667

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.165626766442674

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.322558872213257

> <JCHEM_PKA_STRONGEST_BASIC>
4.079469658446196

> <JCHEM_POLAR_SURFACE_AREA>
86.85

> <JCHEM_REFRACTIVITY>
148.6731

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,6R,7S,8R,10S,11R,12Z,15S,16Z,19S)-5-(1H-indol-3-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.0^{2,6}.0^{2,11}.0^{8,10}]docosa-1(22),12,16-triene-3,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 81  0  0  0  0  0  0  0  0999 V2000
   -3.6588    0.0700    0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734    0.2358    1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907    1.4491    2.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814    1.9282    3.4590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7560    0.9519    4.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    2.6642    2.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3278    1.9459    2.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9577    1.3830    1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    1.2430    0.2826 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1470    2.2072   -0.6557 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2954    3.2031   -1.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473    2.1553   -2.1093 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7126    2.6330   -3.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    1.1250   -2.4342 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3006    1.0662   -3.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665   -0.2630   -1.8393 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2081   -0.9708   -2.5965 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8257   -2.3185   -3.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -3.4093   -2.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565   -4.1984   -1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009   -5.1108   -0.8539 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698   -4.9431   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500   -5.6486   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041   -5.2502   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297   -4.1919   -2.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987   -3.5020   -2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -3.8783   -2.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796   -1.0765   -1.6545 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -0.7112   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498   -0.8113    0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -0.2065   -0.3166 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6126   -1.0898    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -1.0806    0.3457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -1.9296    1.4136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1089   -2.7324    1.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153   -1.9056    1.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839   -1.0605    2.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944   -1.4513    3.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4114   -0.6427    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1768    1.0131    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552   -0.2964    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089    2.2958    1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6293    0.5561    5.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738    0.1123    4.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    1.4630    5.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825    3.5918    3.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726    3.0078    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553    1.9376    3.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484    0.9756    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    1.5119    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633    2.4666   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.8042   -3.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876    3.1233   -3.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    3.3618   -2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375    1.4306   -1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4863    0.3223   -4.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427    0.8130   -4.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604   -0.8695   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -0.3453   -3.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -2.1472   -3.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885   -2.6860   -3.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -4.1939   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630   -5.8157   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554   -6.4737    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941   -5.7753   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145   -3.8962   -2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146   -2.6776   -3.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0090   -2.6008    0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369   -3.6992    1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3861   -1.2529    2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 16  1  0
 14 16  1  0
 32 36  1  0
 19 27  1  0
 14 12  1  0
 31  9  1  0
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 34 37  1  0
 29 30  2  0
 36 35  1  0
 14 15  1  0
  9  8  1  0
 12 13  1  6
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  6  4  1  0
 34 71  1  6
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  2  1  1  0
  4  3  1  0
  8  7  2  0
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 36 74  1  0
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  7 49  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.659   0.070   0.963  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.573   0.236   1.990  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.191   1.449   2.431  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.181   1.928   3.459  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.756   0.952   4.555  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.005   2.664   2.778  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.328   1.946   2.753  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.958   1.383   1.709  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.457   1.243   0.283  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.147   2.207  -0.656  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.295   3.203  -1.235  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.747   2.155  -2.109  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.713   2.633  -3.146  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.686   1.125  -2.434  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.301   1.066  -3.913  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.067  -0.263  -1.839  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.208  -0.971  -2.596  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.826  -2.318  -3.238  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.412  -3.409  -2.296  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.256  -4.198  -1.538  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.501  -5.111  -0.854  0.00  0.00           N+0
HETATM   22  C   UNK     0       0.170  -4.943  -1.151  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.950  -5.649  -0.694  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.204  -5.250  -1.164  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.330  -4.192  -2.059  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.199  -3.502  -2.511  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.080  -3.878  -2.049  0.00  0.00           C+0
HETATM   28  N   UNK     0       3.280  -1.077  -1.655  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.957  -0.711  -0.378  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.750  -0.811   0.546  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.524  -0.207  -0.317  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.613  -1.090   0.525  0.00  0.00           C+0
HETATM   33  N   UNK     0      -0.675  -1.081   0.346  0.00  0.00           N+0
HETATM   34  C   UNK     0      -1.260  -1.930   1.414  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.109  -2.732   1.997  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.115  -1.906   1.680  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.984  -1.061   2.452  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.194  -1.451   3.600  0.00  0.00           O+0
HETATM   39  H   UNK     0      -4.411  -0.643   1.317  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.177   1.013   0.758  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.255  -0.296   0.014  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.709   2.296   1.974  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.734   2.714   3.999  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.629   0.556   5.084  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.174   0.112   4.165  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.139   1.463   5.303  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.183   3.592   3.342  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.273   3.008   1.775  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.855   1.938   3.707  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.948   0.976   1.911  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.392   1.512   0.301  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.163   2.467  -0.392  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.300   1.804  -3.550  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.188   3.123  -3.972  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.419   3.362  -2.733  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.238   1.431  -1.920  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.085   2.037  -4.245  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.486   0.322  -4.077  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.143   0.813  -4.563  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.160  -0.870  -1.944  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.600  -0.345  -3.403  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.031  -2.147  -3.975  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.688  -2.686  -3.811  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.333  -4.194  -1.434  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.863  -5.816  -0.227  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.855  -6.474   0.005  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.094  -5.775  -0.824  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.314  -3.896  -2.412  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.315  -2.678  -3.208  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.203  -1.437  -1.862  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.009  -2.601   0.978  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.037  -3.699   1.489  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.196  -2.939   3.068  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.963  -2.536   1.406  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.386  -1.253   2.513  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2   37    3    1                                                  
CONECT    3    2    4   42                                                  
CONECT    4    5    6    3   43                                             
CONECT    5    4   44   45   46                                             
CONECT    6    4    7   47   48                                             
CONECT    7    8    6   49                                                  
CONECT    8    9    7   50                                                  
CONECT    9   31   10    8   51                                             
CONECT   10    9   12   11   52                                             
CONECT   11   12   10                                                       
CONECT   12   14   10   11   13                                             
CONECT   13   12   53   54   55                                             
CONECT   14   16   12   15   56                                             
CONECT   15   14   57   58   59                                             
CONECT   16   31   14   17   60                                             
CONECT   17   16   28   18   61                                             
CONECT   18   17   19   62   63                                             
CONECT   19   27   18   20                                                  
CONECT   20   21   19   64                                                  
CONECT   21   22   20   65                                                  
CONECT   22   27   21   23                                                  
CONECT   23   24   22   66                                                  
CONECT   24   25   23   67                                                  
CONECT   25   26   24   68                                                  
CONECT   26   27   25   69                                                  
CONECT   27   19   22   26                                                  
CONECT   28   17   29   70                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   16    9   32   29                                             
CONECT   32   36   31   33                                                  
CONECT   33   34   32                                                       
CONECT   34   37   35   33   71                                             
CONECT   35   36   34   72   73                                             
CONECT   36   32   35   74   75                                             
CONECT   37   38    2   34                                                  
CONECT   38   37                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   28                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   36                                                            
CONECT   75   36                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  162    0
END

RDKit          3D

75 81  0  0  0  0  0  0  0  0999 V2000
   -3.6588    0.0700    0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734    0.2358    1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907    1.4491    2.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814    1.9282    3.4590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7560    0.9519    4.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    2.6642    2.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3278    1.9459    2.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9577    1.3830    1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    1.2430    0.2826 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1470    2.2072   -0.6557 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2954    3.2031   -1.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473    2.1553   -2.1093 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7126    2.6330   -3.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    1.1250   -2.4342 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3006    1.0662   -3.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665   -0.2630   -1.8393 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2081   -0.9708   -2.5965 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8257   -2.3185   -3.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -3.4093   -2.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565   -4.1984   -1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009   -5.1108   -0.8539 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698   -4.9431   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500   -5.6486   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041   -5.2502   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297   -4.1919   -2.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987   -3.5020   -2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -3.8783   -2.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796   -1.0765   -1.6545 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -0.7112   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498   -0.8113    0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -0.2065   -0.3166 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6126   -1.0898    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -1.0806    0.3457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -1.9296    1.4136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1089   -2.7324    1.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153   -1.9056    1.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839   -1.0605    2.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944   -1.4513    3.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4114   -0.6427    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1768    1.0131    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552   -0.2964    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089    2.2958    1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341    2.7136    3.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293    0.5561    5.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738    0.1123    4.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    1.4630    5.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825    3.5918    3.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726    3.0078    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553    1.9376    3.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484    0.9756    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    1.5119    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633    2.4666   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.8042   -3.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876    3.1233   -3.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    3.3618   -2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375    1.4306   -1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848    2.0368   -4.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863    0.3223   -4.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427    0.8130   -4.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604   -0.8695   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -0.3453   -3.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -2.1472   -3.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885   -2.6860   -3.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -4.1939   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630   -5.8157   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554   -6.4737    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941   -5.7753   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145   -3.8962   -2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146   -2.6776   -3.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -1.4371   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -2.6008    0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369   -3.6992    1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -2.9391    3.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -2.5356    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861   -1.2529    2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 16  1  0
 14 16  1  0
 32 36  1  0
 19 27  1  0
 14 12  1  0
 31  9  1  0
 16 17  1  0
 17 28  1  0
 28 29  1  0
  9 10  1  0
 17 18  1  0
 18 19  1  0
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 12 13  1  6
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  4  5  1  0
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  6  4  1  0
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  2  1  1  0
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  1 39  1  0
  1 40  1  0
  1 41  1  0
  7 49  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₇N₃O₃

Average Mass

511.6660 Da

Monoisotopic Mass

511.28349 Da

IUPAC Name

(2R,5S,6R,7S,8R,10S,11R,12Z,15S,16Z,19S)-5-[(1H-indol-3-yl)methyl]-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.0^{2,6}.0^{2,11}.0^{8,10}]docosa-1(22),12,16-triene-3,18-dione

Traditional Name

(2R,5S,6R,7S,8R,10S,11R,12Z,15S,16Z,19S)-5-(1H-indol-3-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.0^{2,6}.0^{2,11}.0^{8,10}]docosa-1(22),12,16-triene-3,18-dione

CAS Registry Number

Not Available

SMILES

[H]N1C([H])=C(C2=C1C([H])=C([H])C([H])=C2[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]23C4=N[C@]([H])(C(=O)\C(=C([H])/[C@@]([H])(C([H])([H])[H])C([H])([H])\C([H])=C([H])/[C@@]2([H])[C@]2([H])O[C@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]13[H])C([H])([H])[H])C([H])([H])C4([H])[H]

InChI Identifier

InChI=1S/C32H37N3O3/c1-17-8-7-10-22-29-31(4,38-29)19(3)27-25(15-20-16-33-23-11-6-5-9-21(20)23)35-30(37)32(22,27)26-13-12-24(34-26)28(36)18(2)14-17/h5-7,9-11,14,16-17,19,22,24-25,27,29,33H,8,12-13,15H2,1-4H3,(H,35,37)/b10-7-,18-14-/t17-,19-,22-,24-,25-,27-,29-,31+,32+/m0/s1

InChI Key

UJPWZJUBKFMAST-ACKLPOROSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Enterromorpha intestinalis	JEOL database	Iwamoto, C., et al, Tetrahedron 57, 2997 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
Isoindolone
3-alkylindole
Indole
Indole or derivatives
Isoindoline
Isoindole or derivatives
Oxepane
Benzenoid
Substituted pyrrole
Pyrrolidone
2-pyrrolidone
Heteroaromatic compound
Pyrrole
Pyrrolidine
Pyrroline
Carboxamide group
Ketimine
Ketone
Lactam
Secondary carboxylic acid amide
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Oxirane
Ether
Organonitrogen compound
Organic nitrogen compound
Imine
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.91	ALOGPS
logP	5.09	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	14.32	ChemAxon
pKa (Strongest Basic)	4.08	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.85 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	148.67 m³·mol⁻¹	ChemAxon
Polarizability	54.74 Å³	ChemAxon
Number of Rings	7	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8431302

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22953378

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Iwamoto, C., et al. (2001). Iwamoto, C., et al, Tetrahedron 57, 2997 (2001). Tetrahedron.

Showing NP-Card for Penochalasin D (NP0025366)

MOL for NP0025366 (Penochalasin D)

3D MOL for NP0025366 (Penochalasin D)

3D SDF for NP0025366 (Penochalasin D)

3D-SDF for NP0025366 (Penochalasin D)

PDB for NP0025366 (Penochalasin D)

3D PDB for NP0025366 (Penochalasin D)

SMILES for NP0025366 (Penochalasin D)

INCHI for NP0025366 (Penochalasin D)

Structure for NP0025366 (Penochalasin D)

3D Structure for NP0025366 (Penochalasin D)