NP-MRD: Showing NP-Card for perviridisin B (NP0043274)

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Record Information

Version

1.0

Created at

2021-06-21 00:43:45 UTC

Updated at

2021-06-30 00:18:52 UTC

NP-MRD ID

NP0043274

Secondary Accession Numbers

None

Natural Product Identification

Common Name

perviridisin B

Provided By

JEOL Database JEOL Logo

Description

perviridisin B is found in Aglaia perviridis. It was first documented in 2013 (Pan, L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102433D          

 89 93  0  0  0  0            999 V2000
   -3.9252    7.9461    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7908    7.6953   -0.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0692    5.2798    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 89 93  0  0  0  0  0  0  0  0999 V2000
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    1.2277    0.1384   -1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    3.3262   -3.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211    3.6146   -4.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7481    1.7483   -4.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1941   -0.4385   -3.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0439   -0.7596   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    3.0828   -1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3052    3.8643    3.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603    2.1425    3.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    2.0896    2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018    3.5697    3.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056    1.6764    4.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    2.3867    5.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905    0.5218    4.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4236   -0.1096    2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   -2.1733    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368   -0.9354    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1740   -2.6499    2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713   -2.2329    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217   -2.4219   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974   -3.1262   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711   -4.7153    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959    4.7974   -2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964    7.0414   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
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  4  3  2  0
  7 30  1  0
  3 47  1  0
 11 10  2  0
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 15 16  1  0
 24 25  2  0
  9 18  2  0
 25 26  1  0
 16 17  1  0
 26 27  2  0
 10  9  1  0
 27 28  1  0
 11 12  1  0
 28 29  2  0
 29 24  1  0
 33 31  1  0
 18 19  1  0
 12 13  1  0
 14 11  1  0
 31 32  2  0
 19 21  1  0
 33 34  1  0
  7 21  1  0
  3  2  1  0
  9  8  1  0
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 19 23  1  0
 38 39  1  0
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 39 40  2  0
 15 14  2  0
 39 41  1  0
 21 22  1  0
 41 43  2  0
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 41 42  1  0
  6  5  2  0
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 23 64  1  1
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 21 62  1  6
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 44 85  1  0
 44 86  1  0
 45 87  1  0
M  END


  Mrv1652306212102433D          

 89 93  0  0  0  0            999 V2000
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   -2.7908    7.6953   -0.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533    6.3868   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692    5.2798    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148    3.9861   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8597    1.4119   -0.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6087   -0.7696   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867   -2.1367   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967   -3.0902    0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0874   -2.6465    1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708   -2.6346   -1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1180   -2.1977   -3.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018   -3.6028   -3.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3320    1.2613   -2.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7988    1.6108   -3.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875    0.3851   -3.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    0.2117   -2.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    2.1710   -0.8732 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7649    0.7621    1.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741    3.0152    1.4123 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    2.9132    2.8551 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0761    2.6172    3.3291 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1463    1.8092    4.6307 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4802    0.4303    4.5720 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8779   -0.3286    3.4090 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162   -1.2203    3.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145   -1.4584    4.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093   -1.8537    2.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696   -1.9118    1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -2.3281    1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   -2.9984    0.0214 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6833   -4.2840    0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300    4.8942   -1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
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 46  6  1  0  0  0  0
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 18 15  1  0  0  0  0
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 19 23  1  0  0  0  0
 38 39  1  0  0  0  0
  7  6  1  6  0  0  0
 39 40  2  0  0  0  0
 15 14  2  0  0  0  0
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 21 22  1  0  0  0  0
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  8  7  1  0  0  0  0
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 23 64  1  1  0  0  0
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 33 71  1  0  0  0  0
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 42 83  1  0  0  0  0
 44 85  1  0  0  0  0
 44 86  1  0  0  0  0
 45 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043274

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(\[H])=C(\C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]1([H])[C@]([H])(C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]2(O[H])C3=C(O[C@]1(C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])[C@@]2([H])O[H])C([H])=C(OC([H])([H])[H])C([H])=C3OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H42N2O9/c1-22(16-19-39)32(40)37-17-8-9-18-38-33(41)31-29(23-10-6-5-7-11-23)35(43)30-27(46-4)20-26(45-3)21-28(30)47-36(31,34(35)42)24-12-14-25(44-2)15-13-24/h5-7,10-16,20-21,29,31,34,39,42-43H,8-9,17-19H2,1-4H3,(H,37,40)(H,38,41)/b22-16+/t29-,31+,34-,35+,36-/m0/s1

> <INCHI_KEY>
ZPZIOXSKRNWLQT-PPVMFJPYSA-N

> <FORMULA>
C36H42N2O9

> <MOLECULAR_WEIGHT>
646.737

> <EXACT_MASS>
646.28903094

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
68.91820274147194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-(4-{[(1R,9R,10S,11R,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2(7),3,5-trien-10-yl]formamido}butyl)-4-hydroxy-2-methylbut-2-enamide

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
2.021748015

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.56040417890923

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.172147009571555

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1605414130837105

> <JCHEM_POLAR_SURFACE_AREA>
155.81

> <JCHEM_REFRACTIVITY>
174.72140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-(4-{[(1R,9R,10S,11R,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2(7),3,5-trien-10-yl]formamido}butyl)-4-hydroxy-2-methylbut-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 93  0  0  0  0  0  0  0  0999 V2000
   -3.9252    7.9461    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7908    7.6953   -0.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533    6.3868   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692    5.2798    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148    3.9861   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347    3.7611   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129    2.3432   -1.2742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8597    1.4119   -0.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284    0.0866   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087   -0.7696   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867   -2.1367   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967   -3.0902    0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0874   -2.6465    1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708   -2.6346   -1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833   -1.7795   -2.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -2.1977   -3.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018   -3.6028   -3.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3320    1.2613   -2.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    2.4846   -3.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7988    1.6108   -3.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875    0.3851   -3.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    0.2117   -2.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    2.1710   -0.8732 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6222    1.8900    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0761    2.6172    3.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    1.8092    4.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    0.4303    4.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779   -0.3286    3.4090 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162   -1.2203    3.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145   -1.4584    4.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093   -1.8537    2.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696   -1.9118    1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -2.3281    1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6833   -4.2840    0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8791   -1.9681    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   -2.1805    2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670   -3.5245    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616   -3.7103   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407   -3.7594   -4.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496   -4.0274   -3.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -4.1106   -2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524   -0.6916   -3.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    1.7636   -3.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984    2.2833   -4.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277    0.1384   -1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    3.3262   -3.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211    3.6146   -4.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7481    1.7483   -4.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1941   -0.4385   -3.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0439   -0.7596   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    3.0828   -1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213    3.9279    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052    3.8643    3.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6474    2.0896    2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018    3.5697    3.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056    1.6764    4.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    2.3867    5.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905    0.5218    4.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290   -0.1323    5.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236   -0.1096    2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0711   -4.7153    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8964    7.0414   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      -3.925   7.946   0.623  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.791   7.695  -0.197  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.453   6.387  -0.400  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.069   5.280   0.175  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.615   3.986  -0.119  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.535   3.761  -0.993  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.013   2.343  -1.274  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.860   1.412  -0.539  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.828   0.087  -0.886  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.609  -0.770  -0.112  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.587  -2.137  -0.364  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.297  -3.090   0.314  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.087  -2.647   1.410  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.771  -2.635  -1.386  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.983  -1.780  -2.166  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.118  -2.198  -3.144  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.002  -3.603  -3.354  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.036  -0.396  -1.936  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.204   0.638  -2.675  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.149   0.264  -4.005  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.032   1.939  -2.763  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.391   2.849  -3.663  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.014   1.001  -1.763  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.332   1.261  -2.486  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.662   2.485  -3.085  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.886   2.658  -3.739  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.799   1.611  -3.809  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.487   0.385  -3.230  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.265   0.212  -2.578  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.485   2.171  -0.873  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.622   1.890   0.614  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.765   0.762   1.081  0.00  0.00           O+0
HETATM   33  N   UNK     0       0.574   3.015   1.412  0.00  0.00           N+0
HETATM   34  C   UNK     0       0.652   2.913   2.855  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.076   2.617   3.329  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.146   1.809   4.631  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.480   0.430   4.572  0.00  0.00           C+0
HETATM   38  N   UNK     0       1.878  -0.329   3.409  0.00  0.00           N+0
HETATM   39  C   UNK     0       2.916  -1.220   3.422  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.615  -1.458   4.400  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.209  -1.854   2.096  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.670  -1.912   1.767  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.192  -2.328   1.350  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.278  -2.998   0.021  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.683  -4.284   0.119  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.930   4.894  -1.561  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.383   6.185  -1.268  0.00  0.00           C+0
HETATM   48  H   UNK     0      -3.754   7.602   1.648  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.080   9.029   0.658  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.828   7.494   0.199  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.906   5.381   0.857  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.127   3.153   0.360  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.206  -0.341   0.685  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.879  -1.968   1.075  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.467  -2.180   2.182  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.567  -3.525   1.853  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.762  -3.710  -1.535  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.741  -3.759  -4.142  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.950  -4.027  -3.700  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.358  -4.111  -2.454  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.352  -0.692  -3.981  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.046   1.764  -3.144  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.098   2.283  -4.412  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.228   0.138  -1.118  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.975   3.326  -3.070  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.121   3.615  -4.199  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.748   1.748  -4.319  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.194  -0.439  -3.288  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.044  -0.760  -2.142  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.056   3.083  -1.076  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.421   3.928   0.997  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.305   3.864   3.273  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.060   2.143   3.161  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.647   2.090   2.555  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.602   3.570   3.474  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.206   1.676   4.885  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.698   2.387   5.448  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.391   0.522   4.540  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.729  -0.132   5.479  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.424  -0.110   2.519  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.863  -2.173   0.724  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.137  -0.935   1.937  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.174  -2.650   2.399  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.171  -2.233   1.722  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.722  -2.422  -0.722  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.297  -3.126  -0.346  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.071  -4.715   0.901  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.096   4.797  -2.253  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.896   7.041  -1.730  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    3    1                                                       
CONECT    3    4   47    2                                                  
CONECT    4    5    3   51                                                  
CONECT    5    4    6   52                                                  
CONECT    6   46    7    5                                                  
CONECT    7   30   21    6    8                                             
CONECT    8    9    7                                                       
CONECT    9   18   10    8                                                  
CONECT   10   11    9   53                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12   54   55   56                                             
CONECT   14   11   15   57                                                  
CONECT   15   16   18   14                                                  
CONECT   16   15   17                                                       
CONECT   17   16   58   59   60                                             
CONECT   18    9   19   15                                                  
CONECT   19   18   21   20   23                                             
CONECT   20   19   61                                                       
CONECT   21   19    7   22   62                                             
CONECT   22   21   63                                                       
CONECT   23   30   24   19   64                                             
CONECT   24   25   29   23                                                  
CONECT   25   24   26   65                                                  
CONECT   26   25   27   66                                                  
CONECT   27   26   28   67                                                  
CONECT   28   27   29   68                                                  
CONECT   29   28   24   69                                                  
CONECT   30   23    7   31   70                                             
CONECT   31   33   32   30                                                  
CONECT   32   31                                                            
CONECT   33   31   34   71                                                  
CONECT   34   33   35   72   73                                             
CONECT   35   34   36   74   75                                             
CONECT   36   35   37   76   77                                             
CONECT   37   36   38   78   79                                             
CONECT   38   37   39   80                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   43   42                                                  
CONECT   42   41   81   82   83                                             
CONECT   43   41   44   84                                                  
CONECT   44   43   45   85   86                                             
CONECT   45   44   87                                                       
CONECT   46   47    6   88                                                  
CONECT   47    3   46   89                                                  
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53   10                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   42                                                            
CONECT   82   42                                                            
CONECT   83   42                                                            
CONECT   84   43                                                            
CONECT   85   44                                                            
CONECT   86   44                                                            
CONECT   87   45                                                            
CONECT   88   46                                                            
CONECT   89   47                                                            
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
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₂N₂O₉

Average Mass

646.7370 Da

Monoisotopic Mass

646.28903 Da

IUPAC Name

(2E)-N-(4-{[(1R,9R,10S,11R,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2(7),3,5-trien-10-yl]formamido}butyl)-4-hydroxy-2-methylbut-2-enamide

Traditional Name

(2E)-N-(4-{[(1R,9R,10S,11R,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2(7),3,5-trien-10-yl]formamido}butyl)-4-hydroxy-2-methylbut-2-enamide

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C(\[H])=C(\C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]1([H])[C@]([H])(C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]2(O[H])C3=C(O[C@]1(C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])[C@@]2([H])O[H])C([H])=C(OC([H])([H])[H])C([H])=C3OC([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C36H42N2O9/c1-22(16-19-39)32(40)37-17-8-9-18-38-33(41)31-29(23-10-6-5-7-11-23)35(43)30-27(46-4)20-26(45-3)21-28(30)47-36(31,34(35)42)24-12-14-25(44-2)15-13-24/h5-7,10-16,20-21,29,31,34,39,42-43H,8-9,17-19H2,1-4H3,(H,37,40)(H,38,41)/b22-16+/t29-,31+,34-,35+,36-/m0/s1

InChI Key

ZPZIOXSKRNWLQT-PPVMFJPYSA-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
Aglaia perviridis	JEOL database	Pan, L., et al, J. Nat. Prod. 76, 394 (2013)

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	3.46	ALOGPS
logP	2.02	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-0.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.81 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	174.72 m³·mol⁻¹	ChemAxon
Polarizability	68.92 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

Not Available

References

General References

Pan, L., et al. (2013). Pan, L., et al, J. Nat. Prod. 76, 394 (2013). J. Nat. Prod..

Showing NP-Card for perviridisin B (NP0043274)

MOL for NP0043274 (perviridisin B)

3D MOL for NP0043274 (perviridisin B)

3D SDF for NP0043274 (perviridisin B)

3D-SDF for NP0043274 (perviridisin B)

PDB for NP0043274 (perviridisin B)

3D PDB for NP0043274 (perviridisin B)

SMILES for NP0043274 (perviridisin B)

INCHI for NP0043274 (perviridisin B)

Structure for NP0043274 (perviridisin B)

3D Structure for NP0043274 (perviridisin B)