NP-MRD: Showing NP-Card for Silvestrol (NP0026938)

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Record Information

Version

2.0

Created at

2021-06-19 18:41:58 UTC

Updated at

2025-02-13 00:03:31 UTC

NP-MRD ID

NP0026938

Natural Product DOI

https://doi.org/10.57994/3715

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Silvestrol

Provided By

JEOL Database JEOL Logo

Description

Silvestrol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Silvestrol is found in Aglaia foveolata and Aglaia silvestris. Silvestrol was first documented in 2021 (PMID: 34353608). Based on a literature review a small amount of articles have been published on silvestrol (PMID: 34104125) (PMID: 34058216) (PMID: 34001163).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120413D          

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M  END

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    1.2132    1.0486   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018    1.7533   -3.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    0.7976   -2.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062    3.7416   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098    2.3376   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9115    2.8002   -0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0813    2.6246   -2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498    0.6270   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533    2.0039   -4.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694    3.3180   -4.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688    1.0431   -5.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838    2.6626   -7.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246    4.3626   -7.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5831    3.2236   -7.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907   -2.1334   -2.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406   -3.1978   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324   -4.7447   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820   -4.3081   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905   -2.9459    2.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -2.3240    3.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9844   -3.4116    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0
 43 40  2  0
 10 11  1  0
 13  6  1  0
 11 12  2  0
 12  7  1  0
  6  5  1  0
 40 41  1  0
  5 46  1  0
 41 42  1  0
 46 44  1  0
 44 45  1  6
 24 23  2  0
 46 47  1  0
 13 14  1  1
  5  3  1  0
 40 39  1  0
 17 18  1  0
  6  7  1  0
 18 19  1  0
 23 22  1  0
 25 26  1  0
 14 15  2  0
 27 36  1  0
 22 13  1  0
 15 16  1  0
 44 43  1  0
 16 17  2  0
 44 13  1  0
 27 28  1  0
 36 35  1  0
 35 34  1  0
 29 34  1  0
 29 28  1  0
 17 20  1  0
 29 30  1  0
 30 32  1  0
 20 21  2  0
 32 33  1  0
 21 14  1  0
 30 31  1  0
 39 25  2  0
  3  4  2  0
  7  8  2  0
  3  2  1  0
 25 24  1  0
  2  1  1  0
  8  9  1  0
 36 37  1  0
 43 23  1  0
 37 38  1  0
 27 26  1  0
 24 65  1  0
 39 79  1  0
  6 52  1  6
  5 51  1  1
 46 84  1  1
 15 58  1  0
 16 59  1  0
 20 63  1  0
 21 64  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 11 56  1  0
 12 57  1  0
 42 80  1  0
 42 81  1  0
 42 82  1  0
 45 83  1  0
 47 85  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 27 66  1  6
 36 75  1  6
 34 73  1  0
 34 74  1  0
 29 67  1  1
 30 68  1  6
 32 70  1  0
 32 71  1  0
 33 72  1  0
 31 69  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 38 76  1  0
 38 77  1  0
 38 78  1  0
M  END


  Mrv1652306192120413D          

 85 90  0  0  0  0            999 V2000
   -5.6121   -0.0462    1.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4213   -0.2428    2.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931   -0.3810    2.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596   -0.3155    0.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -0.5918    2.9064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9886    0.4607    2.5997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9112    1.6844    3.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    2.0797    4.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916    3.2216    5.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    4.0050    5.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    3.6562    4.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    2.5167    3.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373   -0.3900    2.3604 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3012   -0.5535    3.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668   -0.6132    4.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718   -0.7954    5.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -0.9346    5.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144   -1.1196    6.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139   -1.1132    7.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791   -0.8935    4.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788   -0.7072    3.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    0.2252    1.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935   -0.3676    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272    0.1522   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694   -0.4808   -2.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551   -0.0188   -3.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    1.4121   -3.6385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8987    2.1497   -2.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    1.8702   -2.7820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0182    2.6651   -1.6685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3628    2.3884   -0.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968    2.3115   -1.5022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6741    0.9063   -1.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940    2.2454   -4.1854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0728    1.5182   -5.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539    1.7338   -5.0788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3083    3.0793   -5.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252    3.3324   -6.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916   -1.6635   -1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991   -2.1855   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812   -3.3162   -0.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951   -3.9072   -1.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659   -1.5012    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1963   -1.7825    1.8592 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6893   -2.8961    1.9964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623   -1.9718    2.7071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3741   -2.9735    2.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4605   -0.0466    2.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    0.9226    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7522   -0.8590    1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276   -0.5421    3.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    0.9311    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147    1.5264    4.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295    3.5050    5.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763    4.8939    5.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    4.2737    4.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601    2.2932    2.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -0.5060    5.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -0.8199    6.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -1.9466    8.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6110   -1.2458    8.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615   -0.1546    8.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   -1.0065    4.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711   -0.6914    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.0486   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018    1.7533   -3.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    0.7976   -2.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062    3.7416   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098    2.3376   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9115    2.8002   -0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0813    2.6246   -2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498    0.6270   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533    2.0039   -4.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694    3.3180   -4.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688    1.0431   -5.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838    2.6626   -7.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246    4.3626   -7.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5831    3.2236   -7.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907   -2.1334   -2.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406   -3.1978   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324   -4.7447   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820   -4.3081   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905   -2.9459    2.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -2.3240    3.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9844   -3.4116    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0
 43 40  2  0  0  0  0
 10 11  1  0  0  0  0
 13  6  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6  5  1  0  0  0  0
 40 41  1  0  0  0  0
  5 46  1  0  0  0  0
 41 42  1  0  0  0  0
 46 44  1  0  0  0  0
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 24 23  2  0  0  0  0
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 13 14  1  1  0  0  0
  5  3  1  0  0  0  0
 40 39  1  0  0  0  0
 17 18  1  0  0  0  0
  6  7  1  0  0  0  0
 18 19  1  0  0  0  0
 23 22  1  0  0  0  0
 25 26  1  0  0  0  0
 14 15  2  0  0  0  0
 27 36  1  0  0  0  0
 22 13  1  0  0  0  0
 15 16  1  0  0  0  0
 44 43  1  0  0  0  0
 16 17  2  0  0  0  0
 44 13  1  0  0  0  0
 27 28  1  0  0  0  0
 36 35  1  0  0  0  0
 35 34  1  0  0  0  0
 29 34  1  0  0  0  0
 29 28  1  0  0  0  0
 17 20  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 20 21  2  0  0  0  0
 32 33  1  0  0  0  0
 21 14  1  0  0  0  0
 30 31  1  0  0  0  0
 39 25  2  0  0  0  0
  3  4  2  0  0  0  0
  7  8  2  0  0  0  0
  3  2  1  0  0  0  0
 25 24  1  0  0  0  0
  2  1  1  0  0  0  0
  8  9  1  0  0  0  0
 36 37  1  0  0  0  0
 43 23  1  0  0  0  0
 37 38  1  0  0  0  0
 27 26  1  0  0  0  0
 24 65  1  0  0  0  0
 39 79  1  0  0  0  0
  6 52  1  6  0  0  0
  5 51  1  1  0  0  0
 46 84  1  1  0  0  0
 15 58  1  0  0  0  0
 16 59  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
  8 53  1  0  0  0  0
  9 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 56  1  0  0  0  0
 12 57  1  0  0  0  0
 42 80  1  0  0  0  0
 42 81  1  0  0  0  0
 42 82  1  0  0  0  0
 45 83  1  0  0  0  0
 47 85  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 27 66  1  6  0  0  0
 36 75  1  6  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 29 67  1  1  0  0  0
 30 68  1  6  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  0  0  0  0
 31 69  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026938

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]([H])(O[H])[C@]1([H])O[C@@]([H])(OC2=C([H])C(OC([H])([H])[H])=C3C(O[C@@]4(C5=C([H])C([H])=C(OC([H])([H])[H])C([H])=C5[H])[C@]([H])(C5=C([H])C([H])=C([H])C([H])=C5[H])[C@@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(O[H])[C@@]34O[H])=C2[H])[C@]([H])(OC([H])([H])[H])OC1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H38O13/c1-40-20-12-10-19(11-13-20)34-27(18-8-6-5-7-9-18)26(30(38)42-3)29(37)33(34,39)28-23(41-2)14-21(15-24(28)47-34)45-32-31(43-4)44-17-25(46-32)22(36)16-35/h5-15,22,25-27,29,31-32,35-37,39H,16-17H2,1-4H3/t22-,25-,26-,27-,29-,31-,32-,33+,34+/m1/s1

> <INCHI_KEY>
GVKXFVCXBFGBCD-QKDMMWSPSA-N

> <FORMULA>
C34H38O13

> <MOLECULAR_WEIGHT>
654.665

> <EXACT_MASS>
654.231241284

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
66.80019569449792

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,3R,4R,5S,6R)-10-{[(2S,3R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl]oxy}-2,3-dihydroxy-12-methoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-triene-4-carboxylate

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.9726508686666664

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.259540235419436

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.606341685873799

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974208566734979

> <JCHEM_POLAR_SURFACE_AREA>
171.83

> <JCHEM_REFRACTIVITY>
161.9767

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,3R,4R,5S,6R)-10-{[(2S,3R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl]oxy}-2,3-dihydroxy-12-methoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-triene-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 90  0  0  0  0  0  0  0  0999 V2000
   -5.6121   -0.0462    1.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4213   -0.2428    2.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1832   -0.5060    5.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6110   -1.2458    8.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615   -0.1546    8.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   -1.0065    4.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711   -0.6914    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.0486   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018    1.7533   -3.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7820   -4.3081   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905   -2.9459    2.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -2.3240    3.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9844   -3.4116    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0
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 38 78  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.612  -0.046   1.995  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.421  -0.243   2.760  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.293  -0.381   2.005  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.260  -0.316   0.783  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.092  -0.592   2.906  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.989   0.461   2.600  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.911   1.684   3.512  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.980   2.080   4.334  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.892   3.222   5.136  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.743   4.005   5.117  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.312   3.656   4.282  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.222   2.517   3.479  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.337  -0.390   2.360  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.301  -0.554   3.546  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.867  -0.613   4.880  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.772  -0.795   5.935  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.133  -0.935   5.680  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.114  -1.120   6.613  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.714  -1.113   7.978  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.579  -0.894   4.361  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.679  -0.707   3.309  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.046   0.225   1.235  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.494  -0.368   0.124  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.627   0.152  -1.146  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.069  -0.481  -2.170  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.155  -0.019  -3.456  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.138   1.412  -3.639  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.899   2.150  -2.657  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.313   1.870  -2.782  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.018   2.665  -1.669  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.363   2.388  -0.417  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.497   2.312  -1.502  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.674   0.906  -1.334  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.794   2.245  -4.185  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.073   1.518  -5.191  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.654   1.734  -5.079  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.308   3.079  -5.435  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.525   3.332  -6.817  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.792  -1.664  -1.920  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.899  -2.186  -0.628  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.581  -3.316  -0.280  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.395  -3.907  -1.289  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.266  -1.501   0.399  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.196  -1.783   1.859  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.689  -2.896   1.996  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.462  -1.972   2.707  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.374  -2.974   2.287  0.00  0.00           O+0
HETATM   48  H   UNK     0      -6.460  -0.047   2.685  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.578   0.923   1.488  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.752  -0.859   1.275  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.428  -0.542   3.949  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.248   0.931   1.640  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.915   1.526   4.363  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.729   3.505   5.768  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.676   4.894   5.738  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.206   4.274   4.246  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.060   2.293   2.821  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.183  -0.506   5.141  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.375  -0.820   6.945  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.037  -1.947   8.194  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.611  -1.246   8.590  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.261  -0.155   8.253  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.639  -1.006   4.147  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.071  -0.691   2.292  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.213   1.049  -1.305  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.902   1.753  -3.562  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.454   0.798  -2.613  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.906   3.742  -1.839  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.410   2.338  -0.633  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.912   2.800  -0.614  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.081   2.625  -2.372  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.050   0.627  -0.623  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.853   2.004  -4.312  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.669   3.318  -4.374  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.169   1.043  -5.779  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.084   2.663  -7.431  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.225   4.363  -7.026  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.583   3.224  -7.073  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.291  -2.133  -2.762  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.141  -3.198  -1.663  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.932  -4.745  -0.833  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.782  -4.308  -2.102  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.991  -2.946   2.920  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.134  -2.324   3.693  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.984  -3.412   1.501  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    3    1                                                       
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5    6   46    3   51                                             
CONECT    6   13    5    7   52                                             
CONECT    7   12    6    8                                                  
CONECT    8    7    9   53                                                  
CONECT    9   10    8   54                                                  
CONECT   10    9   11   55                                                  
CONECT   11   10   12   56                                                  
CONECT   12   11    7   57                                                  
CONECT   13    6   14   22   44                                             
CONECT   14   13   15   21                                                  
CONECT   15   14   16   58                                                  
CONECT   16   15   17   59                                                  
CONECT   17   18   16   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   60   61   62                                             
CONECT   20   17   21   63                                                  
CONECT   21   20   14   64                                                  
CONECT   22   23   13                                                       
CONECT   23   24   22   43                                                  
CONECT   24   23   25   65                                                  
CONECT   25   26   39   24                                                  
CONECT   26   25   27                                                       
CONECT   27   36   28   26   66                                             
CONECT   28   27   29                                                       
CONECT   29   34   28   30   67                                             
CONECT   30   29   32   31   68                                             
CONECT   31   30   69                                                       
CONECT   32   30   33   70   71                                             
CONECT   33   32   72                                                       
CONECT   34   35   29   73   74                                             
CONECT   35   36   34                                                       
CONECT   36   27   35   37   75                                             
CONECT   37   36   38                                                       
CONECT   38   37   76   77   78                                             
CONECT   39   40   25   79                                                  
CONECT   40   43   41   39                                                  
CONECT   41   40   42                                                       
CONECT   42   41   80   81   82                                             
CONECT   43   40   44   23                                                  
CONECT   44   46   45   43   13                                             
CONECT   45   44   83                                                       
CONECT   46    5   44   47   84                                             
CONECT   47   46   85                                                       
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   24                                                            
CONECT   66   27                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   36                                                            
CONECT   76   38                                                            
CONECT   77   38                                                            
CONECT   78   38                                                            
CONECT   79   39                                                            
CONECT   80   42                                                            
CONECT   81   42                                                            
CONECT   82   42                                                            
CONECT   83   45                                                            
CONECT   84   46                                                            
CONECT   85   47                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  180    0
END

RDKit          3D

85 90  0  0  0  0  0  0  0  0999 V2000
   -5.6121   -0.0462    1.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4213   -0.2428    2.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931   -0.3810    2.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596   -0.3155    0.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -0.5918    2.9064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9886    0.4607    2.5997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9112    1.6844    3.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    2.0797    4.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916    3.2216    5.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    4.0050    5.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    3.6562    4.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    2.5167    3.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373   -0.3900    2.3604 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3012   -0.5535    3.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668   -0.6132    4.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718   -0.7954    5.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -0.9346    5.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144   -1.1196    6.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139   -1.1132    7.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791   -0.8935    4.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788   -0.7072    3.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    0.2252    1.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935   -0.3676    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272    0.1522   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694   -0.4808   -2.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551   -0.0188   -3.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    1.4121   -3.6385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8987    2.1497   -2.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    1.8702   -2.7820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0182    2.6651   -1.6685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3628    2.3884   -0.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968    2.3115   -1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741    0.9063   -1.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940    2.2454   -4.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728    1.5182   -5.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539    1.7338   -5.0788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3083    3.0793   -5.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252    3.3324   -6.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916   -1.6635   -1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0601    2.2932    2.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -0.5060    5.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -0.8199    6.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -1.9466    8.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6110   -1.2458    8.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615   -0.1546    8.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   -1.0065    4.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711   -0.6914    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.0486   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018    1.7533   -3.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    0.7976   -2.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062    3.7416   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098    2.3376   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9115    2.8002   -0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0813    2.6246   -2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498    0.6270   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533    2.0039   -4.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694    3.3180   -4.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688    1.0431   -5.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838    2.6626   -7.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246    4.3626   -7.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5831    3.2236   -7.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907   -2.1334   -2.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406   -3.1978   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7820   -4.3081   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905   -2.9459    2.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -2.3240    3.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9844   -3.4116    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0
 43 40  2  0
 10 11  1  0
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  6  5  1  0
 40 41  1  0
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  5 51  1  1
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 33 72  1  0
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  1 48  1  0
  1 49  1  0
  1 50  1  0
 38 76  1  0
 38 77  1  0
 38 78  1  0
M  END

View in JSmol

Synonyms

Value	Source
(-)-Silvestrol	ChEBI

Chemical Formula

C₃₄H₃₈O₁₃

Average Mass

654.6650 Da

Monoisotopic Mass

654.23124 Da

IUPAC Name

methyl (2S,3R,4R,5S,6R)-10-{[(2S,3R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl]oxy}-2,3-dihydroxy-12-methoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-triene-4-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]([H])(O[H])[C@]1([H])O[C@@]([H])(OC2=C([H])C(OC([H])([H])[H])=C3C(O[C@@]4(C5=C([H])C([H])=C(OC([H])([H])[H])C([H])=C5[H])[C@]([H])(C5=C([H])C([H])=C([H])C([H])=C5[H])[C@@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(O[H])[C@@]34O[H])=C2[H])[C@]([H])(OC([H])([H])[H])OC1([H])[H]

InChI Identifier

InChI=1S/C34H38O13/c1-40-20-12-10-19(11-13-20)34-27(18-8-6-5-7-9-18)26(30(38)42-3)29(37)33(34,39)28-23(41-2)14-21(15-24(28)47-34)45-32-31(43-4)44-17-25(46-32)22(36)16-35/h5-15,22,25-27,29,31-32,35-37,39H,16-17H2,1-4H3/t22-,25-,26-,27-,29-,31-,32-,33+,34+/m1/s1

InChI Key

GVKXFVCXBFGBCD-QKDMMWSPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	rakotondraibe.1@osu.edu	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	rakotondraibe.1@osu.edu	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	rakotondraibe.1@osu.edu	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	rakotondraibe.1@osu.edu	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	rakotondraibe.1@osu.edu	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	rakotondraibe.1@osu.edu	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-11	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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aglaia foveolata	LOTUS Database	35616633
Aglaia perviridis		Not Available
Aglaia silvestris	JEOL database	Hwang, B. Y., et al, J. Org. Chem. 69, 3350 (2004)
Aglaia sp.	KNApSAcK Database	22123792

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	2.26	ALOGPS
logP	1.97	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.61	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	171.83 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	161.98 m³·mol⁻¹	ChemAxon
Polarizability	66.8 Å³	ChemAxon
Number of Rings	6	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00056124

Chemspider ID

9961792

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Silvestrol

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

66484

Good Scents ID

Not Available

References

General References

Nilewski C, Michels TD, Packard GK, Xiang AX, Sprengeler PA, Eam B, Fish S, Thompson PA, Wegerski CJ, Nevarez A, Clarine J, Sperry S, Ernst JT, Reich SH: 1-Aminomethyl SAR in a novel series of flavagline-inspired eIF4A inhibitors: Effects of amine substitution on cell potency and in vitro PK properties. Bioorg Med Chem Lett. 2021 Sep 1;47:128111. doi: 10.1016/j.bmcl.2021.128111. Epub 2021 Aug 2. [PubMed:34353608 ]
Greger H: Comparative phytochemistry of flavaglines (= rocaglamides), a group of highly bioactive flavolignans from Aglaia species (Meliaceae). Phytochem Rev. 2021 Jun 4:1-40. doi: 10.1007/s11101-021-09761-5. [PubMed:34104125 ]
Su ZH, Gao YH, Cheng S, Wen Y, Tang XD, Li MW, Wu YC, Wang XY: Identification of the in vitro antiviral effect of BmNedd2-like caspase in response to Bombyx mori nucleopolyhedrovirus infection. J Invertebr Pathol. 2021 Jul;183:107625. doi: 10.1016/j.jip.2021.107625. Epub 2021 May 29. [PubMed:34058216 ]
Hashimoto A, Handa H, Hata S, Tsutaho A, Yoshida T, Hirano S, Hashimoto S, Sabe H: Inhibition of mutant KRAS-driven overexpression of ARF6 and MYC by an eIF4A inhibitor drug improves the effects of anti-PD-1 immunotherapy for pancreatic cancer. Cell Commun Signal. 2021 May 17;19(1):54. doi: 10.1186/s12964-021-00733-y. [PubMed:34001163 ]
Hwang, B. Y., et al. (2004). Hwang, B. Y., et al, J. Org. Chem. 69, 3350 (2004). J. Org. Chem..

Showing NP-Card for Silvestrol (NP0026938)

MOL for NP0026938 (Silvestrol)

3D MOL for NP0026938 (Silvestrol)

3D SDF for NP0026938 (Silvestrol)

3D-SDF for NP0026938 (Silvestrol)

PDB for NP0026938 (Silvestrol)

3D PDB for NP0026938 (Silvestrol)

SMILES for NP0026938 (Silvestrol)

INCHI for NP0026938 (Silvestrol)

Structure for NP0026938 (Silvestrol)

3D Structure for NP0026938 (Silvestrol)