NP-MRD: Showing NP-Card for 4-acetoxy-plakinamine B (NP0007144)

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Record Information

Version

2.0

Created at

2020-12-09 04:01:08 UTC

Updated at

2021-07-15 16:56:47 UTC

NP-MRD ID

NP0007144

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-acetoxy-plakinamine B

Provided By

NPAtlas

Description

4-acetoxy-plakinamine B is found in Corticium. 4-acetoxy-plakinamine B was first documented in 2007 (PMID: 17610922). Based on a literature review very few articles have been published on 4-acetoxy-plakinamine B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119093D          

 89 93  0  0  0  0            999 V2000
   -8.6444    1.6328   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8736    0.4107   -0.6821 N   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4835    0.7357   -0.3069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9261    1.5089   -1.4718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4556    1.5332   -1.5955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7009    0.8681   -0.4601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6775    1.7457    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051    0.6589   -0.9407 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1738   -0.4973   -0.4538 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.6579   -1.0572    1.0844 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.7679   -0.5753   -0.2268 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.2901   -3.3910    1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0874   -2.8603   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END

     RDKit          3D

 89 93  0  0  0  0  0  0  0  0999 V2000
   -8.6444    1.6328   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2853   -1.5520   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    0.6831   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529    0.8473    1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8278    3.1363    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934    3.0657    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213    3.0079   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    1.0003   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172   -0.1011    1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6477   -0.1957    2.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523   -1.7600    2.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5529   -1.7791    3.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7059   -2.4713    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3599   -0.8931    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0874   -2.8603   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9377   -1.5264   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6596   -2.5023   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4156   -2.0168   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2657   -0.6778   -2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    1.0005   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905   -0.1068   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591   -1.8685    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111   -0.5344    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100   -2.1195    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612   -1.1804   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0873   -1.1208   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4425   -3.5323    2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5118   -4.4328    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1948   -2.9977    2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 13 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 33  3  1  0
 32  6  1  0
 29  8  1  0
 16 11  1  0
 28 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  1
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  7 47  1  0
  7 48  1  0
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  8 50  1  6
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 12 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  6
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  6
 17 64  1  1
 18 65  1  0
 18 66  1  0
 18 67  1  0
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 28 81  1  0
 30 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  6
 33 86  1  6
 36 87  1  0
 36 88  1  0
 36 89  1  0
M  END


  Mrv1652307012119093D          

 89 93  0  0  0  0            999 V2000
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   -7.8736    0.4107   -0.6821 N   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4835    0.7357   -0.3069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9261    1.5089   -1.4718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4556    1.5332   -1.5955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7009    0.8681   -0.4601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6775    1.7457    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051    0.6589   -0.9407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5305    1.9206   -1.1335 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4685    0.8306   -0.0925 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1315    1.2723    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8899    1.1779    0.5831 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.9553   -2.0329   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8541    0.0070   -1.0501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6116   -0.3749   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6579   -1.0572    1.0844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2873   -0.5101   -0.1835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7679   -0.5753   -0.2268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2162   -1.4184    0.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8740   -2.6011    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1043   -2.9788   -0.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
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 33  3  1  0  0  0  0
 32  6  1  0  0  0  0
 29  8  1  0  0  0  0
 16 11  1  0  0  0  0
 28 21  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
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  2 41  1  0  0  0  0
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 10 53  1  0  0  0  0
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 33 86  1  6  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 36 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007144

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C(=C([H])C([H])([H])[C@@]2([H])[C@@]1([H])OC(=O)C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C(\[H])=C(/[H])C2=C(C([H])([H])[H])C([H])([H])N(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H52N2O2/c1-21(8-9-24-16-19-35(7)20-22(24)2)26-12-13-27-25-10-11-29-31(37-23(3)36)30(34-6)15-18-33(29,5)28(25)14-17-32(26,27)4/h8-10,21,26-31,34H,11-20H2,1-7H3/b9-8+/t21-,26-,27+,28+,29+,30-,31-,32-,33-/m1/s1

> <INCHI_KEY>
ZMXFMMGMCXCUSR-WXHCSMQHSA-N

> <FORMULA>
C33H52N2O2

> <MOLECULAR_WEIGHT>
508.791

> <EXACT_MASS>
508.402878922

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
63.92196981725048

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5R,6R,7R,11R,14R,15R)-14-[(2R,3E)-4-(1,5-dimethyl-1,2,3,6-tetrahydropyridin-4-yl)but-3-en-2-yl]-2,15-dimethyl-5-(methylamino)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-6-yl acetate

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
5.313065789333335

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.788627057757202

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
155.50310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,6R,7R,11R,14R,15R)-14-[(2R,3E)-4-(1,3-dimethyl-5,6-dihydro-2H-pyridin-4-yl)but-3-en-2-yl]-2,15-dimethyl-5-(methylamino)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 93  0  0  0  0  0  0  0  0999 V2000
   -8.6444    1.6328   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8736    0.4107   -0.6821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4835    0.7357   -0.3069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9261    1.5089   -1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556    1.5332   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009    0.8681   -0.4601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6775    1.7457    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051    0.6589   -0.9407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5305    1.9206   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0576    1.8161   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    0.8306   -0.0925 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1315    1.2723    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738   -0.4973   -0.4538 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6222   -1.4373    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290   -1.0070   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140    0.4793   -0.3014 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8899    1.1779    0.5831 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8639    2.6812    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2536    0.7557    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083    0.1250    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4368   -0.2858    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2836   -0.9274    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8150   -1.2022    2.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6220   -1.3840    0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0031   -1.0935   -0.5963 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553   -2.0329   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739   -1.0227   -1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8541    0.0070   -1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116   -0.3749   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025   -1.1545    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6579   -1.0572    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   -0.5101   -0.1835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7679   -0.5753   -0.2268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2162   -1.4184    0.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8740   -2.6011    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2901   -3.3910    1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1043   -2.9788   -0.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7889    1.8703   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1830    2.4806   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6541    1.4509   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8570   -0.1352   -1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4504    1.3682    0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3532    1.0474   -2.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6754    1.9041    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222    2.7444    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032    0.1889   -1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8348    2.7538   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    2.3303   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    2.8338   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904    1.4868   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075    1.1599    2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    2.2892    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    0.6081    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303   -0.6752   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -2.4846    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318   -1.2808    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546   -1.2296    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853   -1.5520   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    0.6831   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529    0.8473    1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8278    3.1363    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934    3.0657    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213    3.0079   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    1.0003   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172   -0.1011    1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6477   -0.1957    2.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523   -1.7600    2.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5529   -1.7791    3.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7059   -2.4713    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3599   -0.8931    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0874   -2.8603   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9377   -1.5264   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6596   -2.5023   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4156   -2.0168   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2657   -0.6778   -2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    1.0005   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8612   -1.1804   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0873   -1.1208   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4425   -3.5323    2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5118   -4.4328    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1948   -2.9977    2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
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  9 10  1  0
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 19 20  2  0
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 35 37  2  0
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 29  8  1  0
 16 11  1  0
 28 21  1  0
  1 38  1  0
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  8 50  1  6
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 36 89  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -8.644   1.633  -0.852  0.00  0.00           C+0
HETATM    2  N   UNK     0      -7.874   0.411  -0.682  0.00  0.00           N+0
HETATM    3  C   UNK     0      -6.484   0.736  -0.307  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.926   1.509  -1.472  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.456   1.533  -1.595  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.701   0.868  -0.460  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.678   1.746   0.749  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.305   0.659  -0.941  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.531   1.921  -1.133  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.058   1.816  -1.092  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.469   0.831  -0.093  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.132   1.272   1.288  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.174  -0.497  -0.454  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.622  -1.437   0.357  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.029  -1.007  -0.016  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.914   0.479  -0.301  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.890   1.178   0.583  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.864   2.681   0.446  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.254   0.756   0.081  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.108   0.125   0.824  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.437  -0.286   0.332  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.284  -0.927   1.120  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.815  -1.202   2.510  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.622  -1.384   0.750  0.00  0.00           C+0
HETATM   25  N   UNK     0       9.003  -1.093  -0.596  0.00  0.00           N+0
HETATM   26  C   UNK     0       9.955  -2.033  -1.119  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.874  -1.023  -1.501  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.854   0.007  -1.050  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.612  -0.375  -0.134  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.203  -1.155   0.781  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.658  -1.057   1.084  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.287  -0.510  -0.184  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.768  -0.575  -0.227  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.216  -1.418   0.812  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.874  -2.601   0.648  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.290  -3.391   1.819  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.104  -2.979  -0.512  0.00  0.00           O+0
HETATM   38  H   UNK     0      -8.789   1.870  -1.910  0.00  0.00           H+0
HETATM   39  H   UNK     0      -8.183   2.481  -0.284  0.00  0.00           H+0
HETATM   40  H   UNK     0      -9.654   1.451  -0.405  0.00  0.00           H+0
HETATM   41  H   UNK     0      -7.857  -0.135  -1.574  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.450   1.368   0.571  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.353   1.047  -2.408  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.330   2.560  -1.475  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.062   2.572  -1.672  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.097   1.029  -2.540  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.307   1.408   1.595  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.675   1.904   1.196  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.122   2.744   0.460  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.403   0.189  -1.970  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.835   2.754  -0.440  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.815   2.330  -2.146  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.362   2.834  -0.964  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.290   1.487  -2.114  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.908   1.160   2.044  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.311   2.289   1.252  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.715   0.608   1.636  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.030  -0.675  -1.538  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.473  -2.485   0.043  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.432  -1.281   1.437  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.755  -1.230   0.783  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.285  -1.552  -0.961  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.186   0.683  -1.361  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.853   0.847   1.633  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.828   3.136   0.789  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.093   3.066   1.161  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.721   3.008  -0.584  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.503   1.000  -0.937  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.817  -0.101   1.845  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.648  -0.196   2.979  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.852  -1.760   2.450  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.553  -1.779   3.100  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.706  -2.471   0.962  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.360  -0.893   1.435  0.00  0.00           H+0
HETATM   75  H   UNK     0      10.087  -2.860  -0.387  0.00  0.00           H+0
HETATM   76  H   UNK     0      10.938  -1.526  -1.222  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.660  -2.502  -2.072  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.416  -2.017  -1.664  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.266  -0.678  -2.480  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.303   1.000  -1.147  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.990  -0.107  -1.740  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.559  -1.869   1.296  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.911  -0.534   1.995  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.010  -2.119   1.214  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.861  -1.180  -0.993  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.087  -1.121  -1.172  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.442  -3.532   2.538  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.512  -4.433   1.454  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.195  -2.998   2.309  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3   41                                                  
CONECT    3    2    4   33   42                                             
CONECT    4    3    5   43   44                                             
CONECT    5    4    6   45   46                                             
CONECT    6    5    7    8   32                                             
CONECT    7    6   47   48   49                                             
CONECT    8    6    9   29   50                                             
CONECT    9    8   10   51   52                                             
CONECT   10    9   11   53   54                                             
CONECT   11   10   12   13   16                                             
CONECT   12   11   55   56   57                                             
CONECT   13   11   14   29   58                                             
CONECT   14   13   15   59   60                                             
CONECT   15   14   16   61   62                                             
CONECT   16   15   17   11   63                                             
CONECT   17   16   18   19   64                                             
CONECT   18   17   65   66   67                                             
CONECT   19   17   20   68                                                  
CONECT   20   19   21   69                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   70   71   72                                             
CONECT   24   22   25   73   74                                             
CONECT   25   24   26   27                                                  
CONECT   26   25   75   76   77                                             
CONECT   27   25   28   78   79                                             
CONECT   28   27   21   80   81                                             
CONECT   29   13   30    8                                                  
CONECT   30   29   31   82                                                  
CONECT   31   30   32   83   84                                             
CONECT   32   31   33    6   85                                             
CONECT   33   32   34    3   86                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   87   88   89                                             
CONECT   37   35                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   36                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  186    0
END

RDKit          3D

89 93  0  0  0  0  0  0  0  0999 V2000
   -8.6444    1.6328   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8736    0.4107   -0.6821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4835    0.7357   -0.3069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9261    1.5089   -1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556    1.5332   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009    0.8681   -0.4601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6775    1.7457    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6222   -1.4373    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290   -1.0070   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8541    0.0070   -1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116   -0.3749   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025   -1.1545    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6579   -1.0572    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   -0.5101   -0.1835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7679   -0.5753   -0.2268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2162   -1.4184    0.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8740   -2.6011    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2901   -3.3910    1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1043   -2.9788   -0.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7889    1.8703   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1830    2.4806   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6541    1.4509   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8570   -0.1352   -1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4504    1.3682    0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3532    1.0474   -2.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3305    2.5596   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621    2.5718   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0968    1.0289   -2.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066    1.4075    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754    1.9041    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222    2.7444    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8348    2.7538   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3621    2.8338   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904    1.4868   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075    1.1599    2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    2.2892    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    0.6081    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303   -0.6752   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -2.4846    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318   -1.2808    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546   -1.2296    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853   -1.5520   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    0.6831   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529    0.8473    1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8278    3.1363    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934    3.0657    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213    3.0079   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    1.0003   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172   -0.1011    1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6477   -0.1957    2.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523   -1.7600    2.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5529   -1.7791    3.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7059   -2.4713    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3599   -0.8931    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0874   -2.8603   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9377   -1.5264   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6596   -2.5023   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9111   -0.5344    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100   -2.1195    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612   -1.1804   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1948   -2.9977    2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  0
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 13 14  1  0
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 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 13 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 33  3  1  0
 32  6  1  0
 29  8  1  0
 16 11  1  0
 28 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  1
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  6
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 12 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  6
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  6
 17 64  1  1
 18 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 20 69  1  0
 23 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 27 78  1  0
 27 79  1  0
 28 80  1  0
 28 81  1  0
 30 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  6
 33 86  1  6
 36 87  1  0
 36 88  1  0
 36 89  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R,2R,5R,6R,7R,11R,14R,15R)-14-[(2R,3E)-4-(1,5-Dimethyl-1,2,3,6-tetrahydropyridin-4-yl)but-3-en-2-yl]-2,15-dimethyl-5-(methylamino)tetracyclo[8.7.0.0,.0,]heptadec-9-en-6-yl acetic acid	Generator

Chemical Formula

C₃₃H₅₂N₂O₂

Average Mass

508.7910 Da

Monoisotopic Mass

508.40288 Da

IUPAC Name

(1R,2R,5R,6R,7R,11R,14R,15R)-14-[(2R,3E)-4-(1,5-dimethyl-1,2,3,6-tetrahydropyridin-4-yl)but-3-en-2-yl]-2,15-dimethyl-5-(methylamino)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-6-yl acetate

Traditional Name

(1R,2R,5R,6R,7R,11R,14R,15R)-14-[(2R,3E)-4-(1,3-dimethyl-5,6-dihydro-2H-pyridin-4-yl)but-3-en-2-yl]-2,15-dimethyl-5-(methylamino)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-6-yl acetate

CAS Registry Number

Not Available

SMILES

CN[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]4CC[C@H]([C@H](C)\C=C\C5=C(C)CN(C)CC5)[C@@]4(C)CC[C@H]23)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C33H52N2O2/c1-21(8-9-24-16-19-35(7)20-22(24)2)26-12-13-27-25-10-11-29-31(37-23(3)36)30(34-6)15-18-33(29,5)28(25)14-17-32(26,27)4/h8-10,21,26-31,34H,11-20H2,1-7H3/b9-8+/t21-,26-,27+,28+,29+,30-,31-,32-,33-/m1/s1

InChI Key

ZMXFMMGMCXCUSR-WXHCSMQHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Corticium	NPAtlas	17610922

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	5.35	ALOGPS
logP	5.31	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	9.79	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.57 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	155.5 m³·mol⁻¹	ChemAxon
Polarizability	63.92 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA010639

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23076478

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17752487

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Langjae R, Bussarawit S, Yuenyongsawad S, Ingkaninan K, Plubrukarn A: Acetylcholinesterase-inhibiting steroidal alkaloid from the sponge Corticium sp. Steroids. 2007 Sep;72(9-10):682-5. doi: 10.1016/j.steroids.2007.05.005. Epub 2007 May 31. [PubMed:17610922 ]

Showing NP-Card for 4-acetoxy-plakinamine B (NP0007144)

MOL for NP0007144 (4-acetoxy-plakinamine B)

3D MOL for NP0007144 (4-acetoxy-plakinamine B)

3D SDF for NP0007144 (4-acetoxy-plakinamine B)

3D-SDF for NP0007144 (4-acetoxy-plakinamine B)

PDB for NP0007144 (4-acetoxy-plakinamine B)

3D PDB for NP0007144 (4-acetoxy-plakinamine B)

SMILES for NP0007144 (4-acetoxy-plakinamine B)

INCHI for NP0007144 (4-acetoxy-plakinamine B)

Structure for NP0007144 (4-acetoxy-plakinamine B)

3D Structure for NP0007144 (4-acetoxy-plakinamine B)