NP-MRD: Showing NP-Card for Penochalasin E (NP0025367)

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Record Information

Version

2.0

Created at

2021-06-19 17:30:27 UTC

Updated at

2021-06-29 23:50:16 UTC

NP-MRD ID

NP0025367

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Penochalasin E

Provided By

JEOL Database JEOL Logo

Description

Penochalasin E is found in Enterromorpha intestinalis. Penochalasin E was first documented in 2001 (Iwamoto, C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119303D          

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M  END

     RDKit          3D

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   -4.8755   -3.7353    3.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
 31  9  1  0
  9 10  1  0
 10 12  1  0
 16 17  1  0
 17 28  1  0
 28 29  1  0
 17 18  1  0
 18 19  1  0
 12 11  1  0
 19 27  1  0
 22 27  2  0
 27 26  1  0
 22 21  1  0
 26 25  2  0
 31 32  1  1
 25 24  1  0
 21 20  1  0
 24 23  2  0
 23 22  1  0
 36 38  1  0
 38 39  1  0
 38  2  1  0
 34 35  1  0
  3  2  2  0
  9  8  1  0
 29 30  2  0
 35 36  1  0
 14 15  1  0
 14 16  1  0
 12 13  1  1
  6  4  1  0
  4  5  1  0
 20 19  2  0
 16 61  1  6
  4  3  1  0
  2  1  1  0
 31 16  1  0
  8  7  2  0
  7  6  1  0
 32 34  1  0
 32 33  2  0
 14 12  1  0
 36 37  2  0
 31 29  1  0
 10 11  1  0
 21 66  1  0
 20 65  1  0
 34 72  1  0
 34 73  1  0
 35 74  1  0
 35 75  1  0
 14 57  1  6
  9 52  1  6
 10 53  1  1
 38 76  1  6
  8 51  1  0
  6 48  1  0
  6 49  1  0
  4 44  1  6
  3 43  1  0
 17 62  1  6
 28 71  1  0
 18 63  1  0
 18 64  1  0
 26 70  1  0
 25 69  1  0
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 39 77  1  0
 15 58  1  0
 15 59  1  0
 15 60  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
  5 45  1  0
  5 46  1  0
  5 47  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  7 50  1  0
M  END


  Mrv1652306192119303D          

 77 82  0  0  0  0            999 V2000
   -3.5616   -1.0897    3.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601   -1.0575    2.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7706    0.1321    1.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6489    0.4074    0.5167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0323    0.8398    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467    1.5143   -0.3787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8968    1.0514   -1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    1.3502   -0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639    0.9807   -1.9305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4910    2.1267   -2.1243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3684    2.6440   -3.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232    1.8370   -2.9759 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9801    2.6015   -2.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661    0.4608   -3.6008 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9919    0.2054   -4.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981   -0.6488   -2.5446 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7080   -1.0261   -1.6661 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8799   -2.5552   -1.5520 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0936   -2.9385   -0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690   -3.1236   -1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -3.4603   -0.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -3.4945    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107   -3.7825    2.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548   -3.7482    3.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -3.4400    3.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145   -3.1554    1.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592   -3.1802    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -0.4261   -0.3958 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -0.0331   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170    0.4278    0.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -0.2875   -1.5168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6220   -1.4684   -1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562   -1.9918   -2.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491   -1.9827   -0.0714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2936   -2.8520   -0.1726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7969   -3.2260    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791   -4.1456    1.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9538   -2.4010    1.7933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5470   -3.0920    2.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103   -0.0914    3.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0931   -1.5036    4.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743   -1.7014    3.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    1.0314    2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7733   -0.4959   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7085    1.0150    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9796    1.7642    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4847    0.0655    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450    2.3769    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8183    1.8913   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1651    0.4847   -2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518    1.9201   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230    0.7694   -2.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940    2.8015   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786    3.5509   -2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    2.8364   -3.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576    2.0242   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817    0.4032   -4.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602   -0.8030   -4.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353    0.3150   -3.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168    0.9178   -5.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245   -1.5321   -3.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433   -0.5806   -2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914   -3.0109   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   -2.9852   -2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605   -3.0485   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1806   -3.6586   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452   -4.0271    2.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541   -3.9689    4.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959   -3.4225    3.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729   -2.9200    1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -0.3601    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -2.5499    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575   -1.1307    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936   -2.3442   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824   -3.7780   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7335   -2.3207    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8755   -3.7353    3.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
 31  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  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
 17 18  1  0  0  0  0
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 12 11  1  0  0  0  0
 19 27  1  0  0  0  0
 22 27  2  0  0  0  0
 27 26  1  0  0  0  0
 22 21  1  0  0  0  0
 26 25  2  0  0  0  0
 31 32  1  1  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
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38  2  1  0  0  0  0
 34 35  1  0  0  0  0
  3  2  2  0  0  0  0
  9  8  1  0  0  0  0
 29 30  2  0  0  0  0
 35 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 13  1  1  0  0  0
  6  4  1  0  0  0  0
  4  5  1  0  0  0  0
 20 19  2  0  0  0  0
 16 61  1  6  0  0  0
  4  3  1  0  0  0  0
  2  1  1  0  0  0  0
 31 16  1  0  0  0  0
  8  7  2  0  0  0  0
  7  6  1  0  0  0  0
 32 34  1  0  0  0  0
 32 33  2  0  0  0  0
 14 12  1  0  0  0  0
 36 37  2  0  0  0  0
 31 29  1  0  0  0  0
 10 11  1  0  0  0  0
 21 66  1  0  0  0  0
 20 65  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 14 57  1  6  0  0  0
  9 52  1  6  0  0  0
 10 53  1  1  0  0  0
 38 76  1  6  0  0  0
  8 51  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  4 44  1  6  0  0  0
  3 43  1  0  0  0  0
 17 62  1  6  0  0  0
 28 71  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 26 70  1  0  0  0  0
 25 69  1  0  0  0  0
 24 68  1  0  0  0  0
 23 67  1  0  0  0  0
 39 77  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  7 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025367

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=O)C([H])([H])C([H])([H])C(=O)[C@@]23C(=O)N([H])[C@@]([H])(C([H])([H])C4=C([H])N([H])C5=C4C([H])=C([H])C([H])=C5[H])[C@]2([H])[C@]([H])(C([H])([H])[H])[C@]2(O[C@@]2([H])[C@]3([H])\C([H])=C([H])\C([H])([H])[C@@]([H])(\C([H])=C1\C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H38N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-11,14,16-17,19,22,24,27-29,33,37H,8,12-13,15H2,1-4H3,(H,34,38)/b10-7+,18-14-/t17-,19-,22-,24-,27-,28-,29-,31+,32+/m0/s1

> <INCHI_KEY>
NHUOPFQUMNXHQK-VYHSEFRASA-N

> <FORMULA>
C32H38N2O5

> <MOLECULAR_WEIGHT>
530.665

> <EXACT_MASS>
530.278072332

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
57.881514582642325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,6S,7Z,9S,11E,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-[(1H-indol-3-yl)methyl]-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.0^{1,18}.0^{14,16}]henicosa-7,11-diene-2,5,21-trione

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.9743122699999995

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.26501655329988

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.811006213011929

> <JCHEM_PKA_STRONGEST_BASIC>
-2.381366184839191

> <JCHEM_POLAR_SURFACE_AREA>
111.79

> <JCHEM_REFRACTIVITY>
149.77480000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,6S,7Z,9S,11E,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.0^{1,18}.0^{14,16}]henicosa-7,11-diene-2,5,21-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 82  0  0  0  0  0  0  0  0999 V2000
   -3.5616   -1.0897    3.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601   -1.0575    2.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7706    0.1321    1.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6489    0.4074    0.5167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0323    0.8398    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467    1.5143   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    1.0514   -1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    1.3502   -0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639    0.9807   -1.9305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4910    2.1267   -2.1243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3684    2.6440   -3.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232    1.8370   -2.9759 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9801    2.6015   -2.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661    0.4608   -3.6008 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9919    0.2054   -4.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981   -0.6488   -2.5446 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7080   -1.0261   -1.6661 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8799   -2.5552   -1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936   -2.9385   -0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690   -3.1236   -1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -3.4603   -0.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -3.4945    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107   -3.7825    2.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548   -3.7482    3.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -3.4400    3.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145   -3.1554    1.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592   -3.1802    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -0.4261   -0.3958 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -0.0331   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170    0.4278    0.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -0.2875   -1.5168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6220   -1.4684   -1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0491   -1.9827   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5470   -3.0920    2.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103   -0.0914    3.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3680    1.0314    2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9796    1.7642    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4847    0.0655    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450    2.3769    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8183    1.8913   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1651    0.4847   -2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518    1.9201   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230    0.7694   -2.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940    2.8015   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786    3.5509   -2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    2.8364   -3.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576    2.0242   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817    0.4032   -4.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0168    0.9178   -5.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245   -1.5321   -3.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433   -0.5806   -2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914   -3.0109   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   -2.9852   -2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605   -3.0485   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1806   -3.6586   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452   -4.0271    2.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541   -3.9689    4.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959   -3.4225    3.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729   -2.9200    1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -0.3601    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -2.5499    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575   -1.1307    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936   -2.3442   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824   -3.7780   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7335   -2.3207    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8755   -3.7353    3.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
 31  9  1  0
  9 10  1  0
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  7 50  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      -3.562  -1.090   3.497  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.460  -1.058   2.280  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.771   0.132   1.721  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.649   0.407   0.517  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.032   0.840   1.012  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.047   1.514  -0.379  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.897   1.051  -1.236  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.608   1.350  -0.999  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.464   0.981  -1.931  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.491   2.127  -2.124  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.368   2.644  -3.451  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.723   1.837  -2.976  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.980   2.602  -2.715  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.766   0.461  -3.601  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.992   0.205  -4.478  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.498  -0.649  -2.545  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.708  -1.026  -1.666  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.880  -2.555  -1.552  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.094  -2.938  -0.760  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.369  -3.124  -1.258  0.00  0.00           C+0
HETATM   21  N   UNK     0       5.193  -3.460  -0.218  0.00  0.00           N+0
HETATM   22  C   UNK     0       4.483  -3.494   0.959  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.911  -3.783   2.261  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.955  -3.748   3.280  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.625  -3.440   3.005  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.215  -3.155   1.698  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.159  -3.180   0.651  0.00  0.00           C+0
HETATM   28  N   UNK     0       1.415  -0.426  -0.396  0.00  0.00           N+0
HETATM   29  C   UNK     0       0.116  -0.033  -0.234  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.317   0.428   0.809  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.656  -0.288  -1.517  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.622  -1.468  -1.433  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.056  -1.992  -2.465  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.049  -1.983  -0.071  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.294  -2.852  -0.173  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.797  -3.226   1.201  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.279  -4.146   1.844  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.954  -2.401   1.793  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.547  -3.092   2.890  0.00  0.00           O+0
HETATM   40  H   UNK     0      -3.210  -0.091   3.779  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.093  -1.504   4.359  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.674  -1.701   3.305  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.368   1.031   2.192  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.773  -0.496  -0.090  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.708   1.015   0.168  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.980   1.764   1.599  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.485   0.066   1.642  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.745   2.377   0.231  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.818   1.891  -1.063  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.165   0.485  -2.127  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.352   1.920  -0.106  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.923   0.769  -2.909  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.394   2.801  -1.284  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.779   3.551  -2.207  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.496   2.836  -3.651  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.658   2.024  -2.079  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.082   0.403  -4.301  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.960  -0.803  -4.904  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.935   0.315  -3.936  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.017   0.918  -5.310  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.225  -1.532  -3.138  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.643  -0.581  -2.014  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.991  -3.011  -1.098  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.972  -2.985  -2.558  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.761  -3.049  -2.264  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.181  -3.659  -0.295  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.945  -4.027   2.479  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.254  -3.969   4.302  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.896  -3.422   3.812  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.173  -2.920   1.502  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.081  -0.360   0.368  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.220  -2.550   0.364  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.257  -1.131   0.577  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.094  -2.344  -0.723  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.082  -3.778  -0.721  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.734  -2.321   1.032  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.875  -3.735   3.193  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2   38    3    1                                                  
CONECT    3    2    4   43                                                  
CONECT    4    6    5    3   44                                             
CONECT    5    4   45   46   47                                             
CONECT    6    4    7   48   49                                             
CONECT    7    8    6   50                                                  
CONECT    8    9    7   51                                                  
CONECT    9   31   10    8   52                                             
CONECT   10    9   12   11   53                                             
CONECT   11   12   10                                                       
CONECT   12   10   11   13   14                                             
CONECT   13   12   54   55   56                                             
CONECT   14   15   16   12   57                                             
CONECT   15   14   58   59   60                                             
CONECT   16   17   14   61   31                                             
CONECT   17   16   28   18   62                                             
CONECT   18   17   19   63   64                                             
CONECT   19   18   27   20                                                  
CONECT   20   21   19   65                                                  
CONECT   21   22   20   66                                                  
CONECT   22   27   21   23                                                  
CONECT   23   24   22   67                                                  
CONECT   24   25   23   68                                                  
CONECT   25   26   24   69                                                  
CONECT   26   27   25   70                                                  
CONECT   27   19   22   26                                                  
CONECT   28   17   29   71                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31    9   32   16   29                                             
CONECT   32   31   34   33                                                  
CONECT   33   32                                                            
CONECT   34   35   32   72   73                                             
CONECT   35   34   36   74   75                                             
CONECT   36   38   35   37                                                  
CONECT   37   36                                                            
CONECT   38   36   39    2   76                                             
CONECT   39   38   77                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   28                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   35                                                            
CONECT   76   38                                                            
CONECT   77   39                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  164    0
END

RDKit          3D

77 82  0  0  0  0  0  0  0  0999 V2000
   -3.5616   -1.0897    3.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601   -1.0575    2.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7706    0.1321    1.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6489    0.4074    0.5167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0323    0.8398    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467    1.5143   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    1.0514   -1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    1.3502   -0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639    0.9807   -1.9305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4910    2.1267   -2.1243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3684    2.6440   -3.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232    1.8370   -2.9759 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9801    2.6015   -2.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661    0.4608   -3.6008 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9919    0.2054   -4.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981   -0.6488   -2.5446 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7080   -1.0261   -1.6661 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8799   -2.5552   -1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936   -2.9385   -0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690   -3.1236   -1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -3.4603   -0.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -3.4945    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107   -3.7825    2.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548   -3.7482    3.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -3.4400    3.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1592   -3.1802    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1806   -3.6586   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₈N₂O₅

Average Mass

530.6650 Da

Monoisotopic Mass

530.27807 Da

IUPAC Name

(1R,6S,7Z,9S,11E,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-[(1H-indol-3-yl)methyl]-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.0^{1,18}.0^{14,16}]henicosa-7,11-diene-2,5,21-trione

Traditional Name

(1R,6S,7Z,9S,11E,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.0^{1,18}.0^{14,16}]henicosa-7,11-diene-2,5,21-trione

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C(=O)C([H])([H])C([H])([H])C(=O)[C@@]23C(=O)N([H])[C@@]([H])(C([H])([H])C4=C([H])N([H])C5=C4C([H])=C([H])C([H])=C5[H])[C@]2([H])[C@]([H])(C([H])([H])[H])[C@]2(O[C@@]2([H])[C@]3([H])\C([H])=C([H])\C([H])([H])[C@@]([H])(\C([H])=C1\C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H38N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-11,14,16-17,19,22,24,27-29,33,37H,8,12-13,15H2,1-4H3,(H,34,38)/b10-7+,18-14-/t17-,19-,22-,24-,27-,28-,29-,31+,32+/m0/s1

InChI Key

NHUOPFQUMNXHQK-VYHSEFRASA-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

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	3.75	ALOGPS
logP	3.97	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.81	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.79 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	149.77 m³·mol⁻¹	ChemAxon
Polarizability	57.88 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

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

Showing NP-Card for Penochalasin E (NP0025367)

MOL for NP0025367 (Penochalasin E)

3D MOL for NP0025367 (Penochalasin E)

3D SDF for NP0025367 (Penochalasin E)

3D-SDF for NP0025367 (Penochalasin E)

PDB for NP0025367 (Penochalasin E)

3D PDB for NP0025367 (Penochalasin E)

SMILES for NP0025367 (Penochalasin E)

INCHI for NP0025367 (Penochalasin E)

Structure for NP0025367 (Penochalasin E)

3D Structure for NP0025367 (Penochalasin E)