NP-MRD: Showing NP-Card for secomilbemycin E (NP0040949)

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Record Information

Version

2.0

Created at

2021-06-20 22:58:58 UTC

Updated at

2021-06-30 00:15:11 UTC

NP-MRD ID

NP0040949

Secondary Accession Numbers

None

Natural Product Identification

Common Name

secomilbemycin E

Provided By

JEOL Database JEOL Logo

Description

secomilbemycin E is found in Streptomyces bingchenggensis X-4. secomilbemycin E was first documented in 2011 (Zhang, B.-X., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100583D          

 78 81  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -0.9316   -4.4537   -0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
  5  6  1  0
 34 32  1  0
 30 28  1  0
 32 31  2  0
 31 30  1  0
  5 18  1  0
  6  7  1  0
  7  9  1  0
  9 10  1  0
 10 18  1  1
 28 29  2  0
 27 26  1  0
 25 24  2  0
 32 33  1  0
 24 23  1  0
 10 17  1  0
 23 22  2  0
 30 36  2  0
 22 20  1  0
 27 28  1  0
 20 19  1  0
 36 35  1  0
 19  2  1  0
 26 25  1  0
  2  3  2  0
 35 34  2  0
  2  1  1  0
 25 36  1  0
  3  4  1  0
  4  5  1  0
 10 11  1  0
 13 14  1  0
 17 15  1  0
 20 21  1  0
 15 13  1  0
  5 43  1  6
 13 12  1  0
 15 16  1  0
  7  8  1  0
 26 71  1  0
 26 72  1  0
 35 78  1  0
 34 77  1  0
 31 73  1  0
 33 74  1  0
 33 75  1  0
 33 76  1  0
 15 58  1  1
 13 54  1  6
 12 52  1  0
 12 53  1  0
 11 50  1  0
 11 51  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  6
  9 48  1  0
  9 49  1  0
  8 47  1  0
 24 70  1  0
 23 69  1  0
 22 68  1  0
 20 64  1  1
 19 62  1  0
 19 63  1  0
  3 40  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 41  1  0
  4 42  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
 16 59  1  0
 16 60  1  0
 16 61  1  0
M  END


  Mrv1652306212100583D          

 78 81  0  0  0  0            999 V2000
   -1.6027    0.5904    3.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9791   -0.3040    2.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343    0.1073    1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512    1.4968    0.7061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5432    1.7796    0.1426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0850    0.7514   -0.8906 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3316    1.0660   -1.3523 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8057    0.0085   -2.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619    1.2036   -0.1551 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7113    2.2118    0.8603 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5907    2.1733    2.1196 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2071    3.2730    3.1036 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2049    4.6377    2.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7583    5.7236    3.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    4.5684    1.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3740    5.8509    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653    3.5156    0.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802    1.8481    1.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540   -1.7752    2.8838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8357   -2.5342    3.1835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1568   -3.9871    3.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -2.3843    2.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074   -3.3009    1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691   -3.0129    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572   -3.7379   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928   -3.3539   -1.9168 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8273   -4.4397   -2.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820   -5.7048   -2.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1408   -6.6173   -2.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237   -5.9357   -2.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718   -7.1336   -2.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -7.3786   -2.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960   -8.6434   -3.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159   -6.3965   -1.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -5.2064   -1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163   -4.9781   -1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548    0.5187    4.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343    0.2937    4.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241    1.6440    3.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -0.6392    0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    2.2459    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    1.6318   -0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    2.7686   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -0.2598   -0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674    0.7263   -1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    1.9891   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    0.0058   -2.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567    1.5028   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    0.2197    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    1.2024    2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    2.3146    1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    3.2762    3.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    3.0622    3.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    4.8514    2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595    5.6922    4.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    5.5959    3.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776    6.7220    2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785    4.3860    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149    5.7231   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040    6.0950    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    6.7006    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -2.2898    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8225   -1.8468    3.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675   -2.0856    4.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925   -4.5038    2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893   -4.0224    4.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428   -4.5491    3.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   -1.3931    1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716   -4.2940    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505   -2.1048    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335   -3.0764   -2.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -2.4988   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190   -7.8734   -3.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139   -9.4736   -2.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -8.9278   -2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682   -8.5069   -4.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916   -6.5482   -1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316   -4.4537   -0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
  5  6  1  0  0  0  0
 34 32  1  0  0  0  0
 30 28  1  0  0  0  0
 32 31  2  0  0  0  0
 31 30  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 18  1  1  0  0  0
 28 29  2  0  0  0  0
 27 26  1  0  0  0  0
 25 24  2  0  0  0  0
 32 33  1  0  0  0  0
 24 23  1  0  0  0  0
 10 17  1  0  0  0  0
 23 22  2  0  0  0  0
 30 36  2  0  0  0  0
 22 20  1  0  0  0  0
 27 28  1  0  0  0  0
 20 19  1  0  0  0  0
 36 35  1  0  0  0  0
 19  2  1  0  0  0  0
 26 25  1  0  0  0  0
  2  3  2  0  0  0  0
 35 34  2  0  0  0  0
  2  1  1  0  0  0  0
 25 36  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20 21  1  0  0  0  0
 15 13  1  0  0  0  0
  5 43  1  6  0  0  0
 13 12  1  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 35 78  1  0  0  0  0
 34 77  1  0  0  0  0
 31 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 15 58  1  1  0  0  0
 13 54  1  6  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  6  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
  8 47  1  0  0  0  0
 24 70  1  0  0  0  0
 23 69  1  0  0  0  0
 22 68  1  0  0  0  0
 20 64  1  1  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
  3 40  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040949

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O5/c1-20(7-6-8-25-19-34-30(33)29-16-22(3)10-12-28(25)29)15-21(2)9-11-27-17-26(32)18-31(36-27)14-13-23(4)24(5)35-31/h6-10,12,16,20,23-24,26-27,32H,11,13-15,17-19H2,1-5H3/b7-6+,21-9+,25-8-/t20-,23-,24+,26-,27+,31-/m0/s1

> <INCHI_KEY>
BUGOTUARXXKNGJ-BINVZLNMSA-N

> <FORMULA>
C31H42O5

> <MOLECULAR_WEIGHT>
494.672

> <EXACT_MASS>
494.303224452

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
57.087793665435335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-4-[(2E,4R,6E)-8-[(2R,4S,6R,8R,9S)-4-hydroxy-8,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4,6-dimethylocta-2,6-dien-1-ylidene]-7-methyl-3,4-dihydro-1H-2-benzopyran-1-one

> <ALOGPS_LOGP>
6.41

> <JCHEM_LOGP>
6.5802394390000005

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.002003777231785

> <JCHEM_PKA_STRONGEST_BASIC>
-2.797923547838816

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
146.2428

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-4-[(2E,4R,6E)-8-[(2R,4S,6R,8R,9S)-4-hydroxy-8,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4,6-dimethylocta-2,6-dien-1-ylidene]-7-methyl-3H-2-benzopyran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
   -1.6027    0.5904    3.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9791   -0.3040    2.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343    0.1073    1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512    1.4968    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    1.7796    0.1426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0850    0.7514   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3316    1.0660   -1.3523 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8057    0.0085   -2.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619    1.2036   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113    2.2118    0.8603 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5907    2.1733    2.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071    3.2730    3.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    4.6377    2.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7583    5.7236    3.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    4.5684    1.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3740    5.8509    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653    3.5156    0.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802    1.8481    1.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540   -1.7752    2.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357   -2.5342    3.1835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1568   -3.9871    3.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -2.3843    2.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074   -3.3009    1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691   -3.0129    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572   -3.7379   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928   -3.3539   -1.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273   -4.4397   -2.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820   -5.7048   -2.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1408   -6.6173   -2.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237   -5.9357   -2.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718   -7.1336   -2.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -7.3786   -2.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960   -8.6434   -3.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159   -6.3965   -1.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -5.2064   -1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163   -4.9781   -1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548    0.5187    4.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343    0.2937    4.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241    1.6440    3.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -0.6392    0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    2.2459    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    1.6318   -0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    2.7686   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -0.2598   -0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674    0.7263   -1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    1.9891   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    0.0058   -2.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567    1.5028   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    0.2197    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    1.2024    2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    2.3146    1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    3.2762    3.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    3.0622    3.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    4.8514    2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595    5.6922    4.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    5.5959    3.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776    6.7220    2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785    4.3860    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149    5.7231   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040    6.0950    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    6.7006    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -2.2898    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8225   -1.8468    3.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675   -2.0856    4.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925   -4.5038    2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893   -4.0224    4.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428   -4.5491    3.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   -1.3931    1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716   -4.2940    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505   -2.1048    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335   -3.0764   -2.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -2.4988   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190   -7.8734   -3.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139   -9.4736   -2.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -8.9278   -2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682   -8.5069   -4.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916   -6.5482   -1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316   -4.4537   -0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
  5  6  1  0
 34 32  1  0
 30 28  1  0
 32 31  2  0
 31 30  1  0
  5 18  1  0
  6  7  1  0
  7  9  1  0
  9 10  1  0
 10 18  1  1
 28 29  2  0
 27 26  1  0
 25 24  2  0
 32 33  1  0
 24 23  1  0
 10 17  1  0
 23 22  2  0
 30 36  2  0
 22 20  1  0
 27 28  1  0
 20 19  1  0
 36 35  1  0
 19  2  1  0
 26 25  1  0
  2  3  2  0
 35 34  2  0
  2  1  1  0
 25 36  1  0
  3  4  1  0
  4  5  1  0
 10 11  1  0
 13 14  1  0
 17 15  1  0
 20 21  1  0
 15 13  1  0
  5 43  1  6
 13 12  1  0
 15 16  1  0
  7  8  1  0
 26 71  1  0
 26 72  1  0
 35 78  1  0
 34 77  1  0
 31 73  1  0
 33 74  1  0
 33 75  1  0
 33 76  1  0
 15 58  1  1
 13 54  1  6
 12 52  1  0
 12 53  1  0
 11 50  1  0
 11 51  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  6
  9 48  1  0
  9 49  1  0
  8 47  1  0
 24 70  1  0
 23 69  1  0
 22 68  1  0
 20 64  1  1
 19 62  1  0
 19 63  1  0
  3 40  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 41  1  0
  4 42  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
 16 59  1  0
 16 60  1  0
 16 61  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.603   0.590   3.687  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.979  -0.304   2.537  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.134   0.107   1.262  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.951   1.497   0.706  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.543   1.780   0.143  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.085   0.751  -0.891  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.332   1.066  -1.352  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.806   0.009  -2.188  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.262   1.204  -0.155  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.711   2.212   0.860  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.591   2.173   2.120  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.207   3.273   3.104  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.205   4.638   2.405  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.758   5.724   3.383  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.325   4.568   1.144  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.374   5.851   0.318  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.765   3.516   0.274  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.380   1.848   1.237  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.154  -1.775   2.884  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.836  -2.534   3.184  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.157  -3.987   3.555  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.163  -2.384   2.050  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.507  -3.301   1.132  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.469  -3.013   0.089  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.757  -3.738  -1.009  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.893  -3.354  -1.917  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.827  -4.440  -2.047  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.382  -5.705  -2.248  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.141  -6.617  -2.550  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.924  -5.936  -2.095  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.372  -7.134  -2.574  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.001  -7.379  -2.457  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.596  -8.643  -3.001  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.816  -6.396  -1.886  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.264  -5.206  -1.401  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.116  -4.978  -1.470  0.00  0.00           C+0
HETATM   37  H   UNK     0      -2.355   0.519   4.479  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.634   0.294   4.101  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.524   1.644   3.410  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.391  -0.639   0.510  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.195   2.246   1.467  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.690   1.632  -0.095  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.587   2.769  -0.332  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.088  -0.260  -0.467  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.767   0.726  -1.748  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.343   1.989  -1.944  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.249   0.006  -2.987  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.257   1.503  -0.508  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.380   0.220   0.315  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.503   1.202   2.622  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.643   2.315   1.842  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.914   3.276   3.941  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.216   3.062   3.525  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.239   4.851   2.100  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.360   5.692   4.298  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.708   5.596   3.665  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.878   6.722   2.952  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.279   4.386   1.420  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.815   5.723  -0.616  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.404   6.095   0.036  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.945   6.701   0.856  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.682  -2.290   2.068  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.822  -1.847   3.752  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.368  -2.086   4.070  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.692  -4.504   2.751  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.789  -4.022   4.449  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.243  -4.549   3.776  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.616  -1.393   1.994  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.072  -4.294   1.161  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.050  -2.105   0.253  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.534  -3.076  -2.915  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.455  -2.499  -1.526  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.019  -7.873  -3.044  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.114  -9.474  -2.924  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.491  -8.928  -2.438  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.868  -8.507  -4.052  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.892  -6.548  -1.817  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.932  -4.454  -0.988  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2   19    3    1                                                  
CONECT    3    2    4   40                                                  
CONECT    4    3    5   41   42                                             
CONECT    5    6   18    4   43                                             
CONECT    6    5    7   44   45                                             
CONECT    7    6    9    8   46                                             
CONECT    8    7   47                                                       
CONECT    9    7   10   48   49                                             
CONECT   10    9   18   17   11                                             
CONECT   11   12   10   50   51                                             
CONECT   12   11   13   52   53                                             
CONECT   13   14   15   12   54                                             
CONECT   14   13   55   56   57                                             
CONECT   15   17   13   16   58                                             
CONECT   16   15   59   60   61                                             
CONECT   17   10   15                                                       
CONECT   18    5   10                                                       
CONECT   19   20    2   62   63                                             
CONECT   20   22   19   21   64                                             
CONECT   21   20   65   66   67                                             
CONECT   22   23   20   68                                                  
CONECT   23   24   22   69                                                  
CONECT   24   25   23   70                                                  
CONECT   25   24   26   36                                                  
CONECT   26   27   25   71   72                                             
CONECT   27   26   28                                                       
CONECT   28   30   29   27                                                  
CONECT   29   28                                                            
CONECT   30   28   31   36                                                  
CONECT   31   32   30   73                                                  
CONECT   32   34   31   33                                                  
CONECT   33   32   74   75   76                                             
CONECT   34   32   35   77                                                  
CONECT   35   36   34   78                                                  
CONECT   36   30   35   25                                                  
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   31                                                            
CONECT   74   33                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  162    0
END

RDKit          3D

78 81  0  0  0  0  0  0  0  0999 V2000
   -1.6027    0.5904    3.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9791   -0.3040    2.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343    0.1073    1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512    1.4968    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    1.7796    0.1426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0850    0.7514   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3316    1.0660   -1.3523 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8057    0.0085   -2.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619    1.2036   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113    2.2118    0.8603 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5907    2.1733    2.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071    3.2730    3.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    4.6377    2.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7583    5.7236    3.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    4.5684    1.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3740    5.8509    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653    3.5156    0.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802    1.8481    1.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540   -1.7752    2.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357   -2.5342    3.1835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1568   -3.9871    3.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -2.3843    2.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074   -3.3009    1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691   -3.0129    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572   -3.7379   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928   -3.3539   -1.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273   -4.4397   -2.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820   -5.7048   -2.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1408   -6.6173   -2.5495 O   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

C₃₁H₄₂O₅

Average Mass

494.6720 Da

Monoisotopic Mass

494.30322 Da

IUPAC Name

(4E)-4-[(2E,4R,6E)-8-[(2R,4S,6R,8R,9S)-4-hydroxy-8,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4,6-dimethylocta-2,6-dien-1-ylidene]-7-methyl-3,4-dihydro-1H-2-benzopyran-1-one

Traditional Name

(4E)-4-[(2E,4R,6E)-8-[(2R,4S,6R,8R,9S)-4-hydroxy-8,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4,6-dimethylocta-2,6-dien-1-ylidene]-7-methyl-3H-2-benzopyran-1-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@]([H])(O[C@]2(O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])C1([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])[C@]([H])(C(\[H])=C(/[H])\C(\[H])=C1/C2=C(C([H])=C(C([H])=C2[H])C([H])([H])[H])C(=O)OC1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H42O5/c1-20(7-6-8-25-19-34-30(33)29-16-22(3)10-12-28(25)29)15-21(2)9-11-27-17-26(32)18-31(36-27)14-13-23(4)24(5)35-31/h6-10,12,16,20,23-24,26-27,32H,11,13-15,17-19H2,1-5H3/b7-6+,21-9+,25-8-/t20-,23-,24+,26-,27+,31-/m0/s1

InChI Key

BUGOTUARXXKNGJ-BINVZLNMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Streptomyces bingchenggensis X-4	JEOL database	Zhang, B.-X., et al, J. Antibiotics 64, 753(2011)

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	6.41	ALOGPS
logP	6.58	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	15	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	146.24 m³·mol⁻¹	ChemAxon
Polarizability	57.09 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Zhang, B.-X., et al. (2011). Zhang, B.-X., et al, J. Antibiotics 64, 753(2011). J. Antibiotics.

Showing NP-Card for secomilbemycin E (NP0040949)

MOL for NP0040949 (secomilbemycin E)

3D MOL for NP0040949 (secomilbemycin E)

3D SDF for NP0040949 (secomilbemycin E)

3D-SDF for NP0040949 (secomilbemycin E)

PDB for NP0040949 (secomilbemycin E)

3D PDB for NP0040949 (secomilbemycin E)

SMILES for NP0040949 (secomilbemycin E)

INCHI for NP0040949 (secomilbemycin E)

Structure for NP0040949 (secomilbemycin E)

3D Structure for NP0040949 (secomilbemycin E)