NP-MRD: Showing NP-Card for cis-diptoindonesin B (NP0030813)

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Record Information

Version

2.0

Created at

2021-06-19 22:04:16 UTC

Updated at

2021-06-29 23:59:01 UTC

NP-MRD ID

NP0030813

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cis-diptoindonesin B

Provided By

JEOL Database JEOL Logo

Description

Trans-diptoindonesin B belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. cis-diptoindonesin B is found in Dryobalanops oblongifolia. cis-diptoindonesin B was first documented in 2003 (PMID: 12895539). Based on a literature review very few articles have been published on Trans-diptoindonesin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100043D          

 83 90  0  0  0  0            999 V2000
    3.4299    4.6596    1.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796    3.8673    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   -1.2489    0.0480   -3.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685   -0.1340   -4.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    1.1548   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573    0.9106    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -0.6061    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534   -3.8619    3.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -4.7316    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250   -4.1342    0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740   -1.9212    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299    0.5071    2.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579    3.5443    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599    5.7697    1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    6.9206    3.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    4.0040    4.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372    1.7564    3.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808    1.1356   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7663    2.6735    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  1  0
 41 32  1  0
 27 28  1  0
 42 43  2  0
  6 24  1  0
 31 25  1  0
 43 44  1  0
 44 45  2  0
 23  8  2  0
  8  7  1  0
  7  6  1  0
 24 23  1  0
 25 26  2  0
  9  8  1  0
 45 47  1  0
 23 22  1  0
 31 30  2  0
 22 11  2  0
 47 48  2  0
 11 10  1  0
 10  9  2  0
 48 42  1  0
 11 12  1  0
 26 27  1  0
 12 13  2  0
 33 34  2  0
 13 14  1  0
 30 49  1  0
 14 21  2  0
 34 35  1  0
 21 19  1  0
 27 29  2  0
 19 18  2  0
 35 37  2  0
 18 16  1  0
 29 30  1  0
 16 15  2  0
 15 14  1  0
 37 38  1  0
 16 17  1  0
 49 41  1  0
 19 20  1  0
 38 40  2  0
  6  5  1  0
 40 33  1  0
  5  4  2  0
 41 42  1  0
  4  3  1  0
 45 46  1  0
  3  2  2  0
 32 31  1  0
  2 51  1  0
 35 36  1  0
 51 50  2  0
 50  5  1  0
 32 33  1  0
  2  1  1  0
 24 25  1  0
 41 76  1  1
 32 70  1  6
 26 67  1  0
 29 69  1  0
 43 77  1  0
 44 78  1  0
 47 80  1  0
 48 81  1  0
 34 71  1  0
 37 73  1  0
 40 75  1  0
 46 79  1  0
 36 72  1  0
 39 74  1  0
 28 68  1  0
 24 66  1  1
  6 55  1  6
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 22 65  1  0
 10 57  1  0
 12 58  1  0
 13 59  1  0
 21 64  1  0
 18 62  1  0
 15 60  1  0
 17 61  1  0
 20 63  1  0
  4 54  1  0
  3 53  1  0
 51 83  1  0
 50 82  1  0
  1 52  1  0
M  END


  Mrv1652306202100043D          

 83 90  0  0  0  0            999 V2000
    3.4299    4.6596    1.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796    3.8673    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    4.0819   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    3.2209   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    2.1452   -1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146    1.1521   -2.5347 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5422    0.6237   -3.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -0.6855   -3.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541   -1.5233   -4.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142   -2.8519   -4.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286   -3.3297   -3.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306   -4.7474   -3.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -5.2655   -3.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270   -4.4989   -3.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326   -3.6213   -4.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286   -2.8207   -4.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5986   -1.9018   -4.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412   -2.8887   -2.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383   -3.7707   -1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668   -3.8343   -0.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479   -4.5859   -2.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -2.4587   -2.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064   -1.1327   -2.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221   -0.0341   -1.8052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6575    0.2053   -1.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787    0.2537   -2.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248    0.5741   -2.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8278    0.5721   -3.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3903    0.8905   -1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877    0.8243   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    0.4636   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881    0.3559    1.0222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2235   -1.0793    1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665   -1.3806    2.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -2.6846    2.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021   -2.9147    3.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271   -3.7122    2.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516   -3.4209    1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166   -4.4475    1.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386   -2.1214    1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    1.0632    1.9127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1161    2.4710    2.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830    3.6241    1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313    4.8969    2.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060    5.0212    3.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943    6.2435    3.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589    3.8971    3.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    2.6268    3.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172    1.0761    1.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455    1.9629   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931    2.8256    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6894    5.2121    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000    4.8995    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981    3.3811   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181    1.6879   -3.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5249   -1.1621   -5.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533   -3.5198   -5.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510   -5.4358   -3.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -6.3433   -3.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -3.5391   -5.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365   -2.1327   -5.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5798   -2.2358   -2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807   -3.2970   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -5.2532   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016   -2.8020   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   -0.2487   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    0.0480   -3.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685   -0.1340   -4.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    1.1548   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573    0.9106    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -0.6061    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534   -3.8619    3.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -4.7316    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250   -4.1342    0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740   -1.9212    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299    0.5071    2.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579    3.5443    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599    5.7697    1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    6.9206    3.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    4.0040    4.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372    1.7564    3.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808    1.1356   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7663    2.6735    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  1  0  0  0  0
 41 32  1  0  0  0  0
 27 28  1  0  0  0  0
 42 43  2  0  0  0  0
  6 24  1  0  0  0  0
 31 25  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 23  8  2  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
 24 23  1  0  0  0  0
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  9  8  1  0  0  0  0
 45 47  1  0  0  0  0
 23 22  1  0  0  0  0
 31 30  2  0  0  0  0
 22 11  2  0  0  0  0
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 11 10  1  0  0  0  0
 10  9  2  0  0  0  0
 48 42  1  0  0  0  0
 11 12  1  0  0  0  0
 26 27  1  0  0  0  0
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 33 34  2  0  0  0  0
 13 14  1  0  0  0  0
 30 49  1  0  0  0  0
 14 21  2  0  0  0  0
 34 35  1  0  0  0  0
 21 19  1  0  0  0  0
 27 29  2  0  0  0  0
 19 18  2  0  0  0  0
 35 37  2  0  0  0  0
 18 16  1  0  0  0  0
 29 30  1  0  0  0  0
 16 15  2  0  0  0  0
 15 14  1  0  0  0  0
 37 38  1  0  0  0  0
 16 17  1  0  0  0  0
 49 41  1  0  0  0  0
 19 20  1  0  0  0  0
 38 40  2  0  0  0  0
  6  5  1  0  0  0  0
 40 33  1  0  0  0  0
  5  4  2  0  0  0  0
 41 42  1  0  0  0  0
  4  3  1  0  0  0  0
 45 46  1  0  0  0  0
  3  2  2  0  0  0  0
 32 31  1  0  0  0  0
  2 51  1  0  0  0  0
 35 36  1  0  0  0  0
 51 50  2  0  0  0  0
 50  5  1  0  0  0  0
 32 33  1  0  0  0  0
  2  1  1  0  0  0  0
 24 25  1  0  0  0  0
 41 76  1  1  0  0  0
 32 70  1  6  0  0  0
 26 67  1  0  0  0  0
 29 69  1  0  0  0  0
 43 77  1  0  0  0  0
 44 78  1  0  0  0  0
 47 80  1  0  0  0  0
 48 81  1  0  0  0  0
 34 71  1  0  0  0  0
 37 73  1  0  0  0  0
 40 75  1  0  0  0  0
 46 79  1  0  0  0  0
 36 72  1  0  0  0  0
 39 74  1  0  0  0  0
 28 68  1  0  0  0  0
 24 66  1  1  0  0  0
  6 55  1  6  0  0  0
  9 56  1  0  0  0  0
 22 65  1  0  0  0  0
 10 57  1  0  0  0  0
 12 58  1  0  0  0  0
 13 59  1  0  0  0  0
 21 64  1  0  0  0  0
 18 62  1  0  0  0  0
 15 60  1  0  0  0  0
 17 61  1  0  0  0  0
 20 63  1  0  0  0  0
  4 54  1  0  0  0  0
  3 53  1  0  0  0  0
 51 83  1  0  0  0  0
 50 82  1  0  0  0  0
  1 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030813

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]1([H])OC2=C(C([H])=C(\C([H])=C(\[H])C3=C([H])C(O[H])=C([H])C(O[H])=C3[H])C([H])=C2[H])[C@]1([H])C1=C([H])C(O[H])=C([H])C2=C1[C@]([H])(C1=C([H])C(O[H])=C([H])C(O[H])=C1[H])[C@]([H])(O2)C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H32O9/c43-27-8-4-24(5-9-27)41-38(26-16-31(47)19-32(48)17-26)40-35(20-33(49)21-37(40)51-41)39-34-15-22(1-2-23-13-29(45)18-30(46)14-23)3-12-36(34)50-42(39)25-6-10-28(44)11-7-25/h1-21,38-39,41-49H/b2-1-/t38-,39+,41+,42+/m0/s1

> <INCHI_KEY>
BDJSWDYSJPVUJA-STEBZHSFSA-N

> <FORMULA>
C42H32O9

> <MOLECULAR_WEIGHT>
680.709

> <EXACT_MASS>
680.20463261

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
69.16105912030199

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2S,3S)-4-[(2S,3S)-5-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
8.518598053666665

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.035462421125882

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.629951000147338

> <JCHEM_PKA_STRONGEST_BASIC>
-4.890222642530873

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
192.62349999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2S,3S)-4-[(2S,3S)-5-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 90  0  0  0  0  0  0  0  0999 V2000
    3.4299    4.6596    1.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796    3.8673    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    4.0819   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    3.2209   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    2.1452   -1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146    1.1521   -2.5347 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5422    0.6237   -3.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -0.6855   -3.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541   -1.5233   -4.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142   -2.8519   -4.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286   -3.3297   -3.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7510   -5.4358   -3.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -6.3433   -3.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -3.5391   -5.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365   -2.1327   -5.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2489    0.0480   -3.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4268    1.1548   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573    0.9106    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -0.6061    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534   -3.8619    3.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -4.7316    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250   -4.1342    0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740   -1.9212    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299    0.5071    2.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579    3.5443    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599    5.7697    1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    6.9206    3.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    4.0040    4.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372    1.7564    3.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808    1.1356   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7663    2.6735    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0       3.430   4.660   1.491  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.980   3.867   0.477  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.736   4.082  -0.104  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.287   3.221  -1.106  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.082   2.145  -1.536  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.515   1.152  -2.535  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.542   0.624  -3.421  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.181  -0.686  -3.607  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.754  -1.523  -4.540  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.314  -2.852  -4.591  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.329  -3.330  -3.701  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.931  -4.747  -3.775  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.303  -5.266  -3.630  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.527  -4.499  -3.380  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.033  -3.621  -4.347  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.129  -2.821  -4.039  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.599  -1.902  -4.936  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.741  -2.889  -2.791  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.238  -3.771  -1.840  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.767  -3.834  -0.580  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.148  -4.586  -2.128  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.804  -2.459  -2.735  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.206  -1.133  -2.732  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.822  -0.034  -1.805  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.658   0.205  -1.588  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.579   0.254  -2.652  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.925   0.574  -2.419  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.828   0.572  -3.443  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.390   0.891  -1.150  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.488   0.824  -0.113  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.160   0.464  -0.311  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.488   0.356   1.022  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.224  -1.079   1.459  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.967  -1.381   2.139  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.229  -2.685   2.553  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.402  -2.915   3.210  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.327  -3.712   2.302  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.852  -3.421   1.629  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.717  -4.447   1.383  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.139  -2.121   1.217  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.549   1.063   1.913  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.116   2.471   2.323  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.783   3.624   1.879  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.331   4.897   2.240  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.206   5.021   3.046  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.294   6.244   3.383  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.459   3.897   3.516  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.002   2.627   3.163  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.817   1.076   1.194  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.345   1.963  -0.954  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.793   2.826   0.049  0.00  0.00           C+0
HETATM   52  H   UNK     0       2.689   5.212   1.800  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.100   4.899   0.219  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.298   3.381  -1.532  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.818   1.688  -3.196  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.525  -1.162  -5.212  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.753  -3.520  -5.329  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.751  -5.436  -3.972  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.438  -6.343  -3.687  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.534  -3.539  -5.309  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.236  -2.133  -5.811  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.580  -2.236  -2.570  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.581  -3.297  -0.574  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.753  -5.253  -1.366  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.102  -2.802  -1.983  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.327  -0.249  -0.856  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.249   0.048  -3.668  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.568  -0.134  -4.069  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.427   1.155  -0.981  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.457   0.911   1.003  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.702  -0.606   2.347  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.453  -3.862   3.422  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.523  -4.732   2.616  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.425  -4.134   0.783  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.074  -1.921   0.702  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.730   0.507   2.842  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.658   3.544   1.236  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.860   5.770   1.869  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.358   6.921   3.136  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.334   4.004   4.151  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.537   1.756   3.538  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.981   1.136  -1.265  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.766   2.674   0.507  0.00  0.00           H+0
CONECT    1    2   52                                                       
CONECT    2    3   51    1                                                  
CONECT    3    4    2   53                                                  
CONECT    4    5    3   54                                                  
CONECT    5    6    4   50                                                  
CONECT    6   24    7    5   55                                             
CONECT    7    8    6                                                       
CONECT    8   23    7    9                                                  
CONECT    9    8   10   56                                                  
CONECT   10   11    9   57                                                  
CONECT   11   22   10   12                                                  
CONECT   12   11   13   58                                                  
CONECT   13   12   14   59                                                  
CONECT   14   13   21   15                                                  
CONECT   15   16   14   60                                                  
CONECT   16   18   15   17                                                  
CONECT   17   16   61                                                       
CONECT   18   19   16   62                                                  
CONECT   19   21   18   20                                                  
CONECT   20   19   63                                                       
CONECT   21   14   19   64                                                  
CONECT   22   23   11   65                                                  
CONECT   23    8   24   22                                                  
CONECT   24    6   23   25   66                                             
CONECT   25   31   26   24                                                  
CONECT   26   25   27   67                                                  
CONECT   27   28   26   29                                                  
CONECT   28   27   68                                                       
CONECT   29   27   30   69                                                  
CONECT   30   31   49   29                                                  
CONECT   31   25   30   32                                                  
CONECT   32   41   31   33   70                                             
CONECT   33   34   40   32                                                  
CONECT   34   33   35   71                                                  
CONECT   35   34   37   36                                                  
CONECT   36   35   72                                                       
CONECT   37   35   38   73                                                  
CONECT   38   39   37   40                                                  
CONECT   39   38   74                                                       
CONECT   40   38   33   75                                                  
CONECT   41   32   49   42   76                                             
CONECT   42   43   48   41                                                  
CONECT   43   42   44   77                                                  
CONECT   44   43   45   78                                                  
CONECT   45   44   47   46                                                  
CONECT   46   45   79                                                       
CONECT   47   45   48   80                                                  
CONECT   48   47   42   81                                                  
CONECT   49   30   41                                                       
CONECT   50   51    5   82                                                  
CONECT   51    2   50   83                                                  
CONECT   52    1                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    6                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   15                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   24                                                            
CONECT   67   26                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   32                                                            
CONECT   71   34                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   39                                                            
CONECT   75   40                                                            
CONECT   76   41                                                            
CONECT   77   43                                                            
CONECT   78   44                                                            
CONECT   79   46                                                            
CONECT   80   47                                                            
CONECT   81   48                                                            
CONECT   82   50                                                            
CONECT   83   51                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  180    0
END

RDKit          3D

83 90  0  0  0  0  0  0  0  0999 V2000
    3.4299    4.6596    1.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2869    3.2209   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    2.1452   -1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146    1.1521   -2.5347 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5422    0.6237   -3.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -0.6855   -3.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541   -1.5233   -4.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142   -2.8519   -4.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286   -3.3297   -3.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0017    2.6268    3.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7533   -3.5198   -5.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4382   -6.3433   -3.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -3.5391   -5.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365   -2.1327   -5.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5798   -2.2358   -2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807   -3.2970   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -5.2532   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016   -2.8020   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   -0.2487   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    0.0480   -3.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685   -0.1340   -4.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    1.1548   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573    0.9106    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -0.6061    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534   -3.8619    3.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -4.7316    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250   -4.1342    0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9808    1.1356   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7663    2.6735    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
cis-Diptoindonesin b	MeSH
Diptoindonesin b	MeSH

Chemical Formula

C₄₂H₃₂O₉

Average Mass

680.7090 Da

Monoisotopic Mass

680.20463 Da

IUPAC Name

5-[(2S,3S)-4-[(2S,3S)-5-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

Traditional Name

5-[(2S,3S)-4-[(2S,3S)-5-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]1([H])OC2=C(C([H])=C(\C([H])=C(\[H])C3=C([H])C(O[H])=C([H])C(O[H])=C3[H])C([H])=C2[H])[C@]1([H])C1=C([H])C(O[H])=C([H])C2=C1[C@]([H])(C1=C([H])C(O[H])=C([H])C(O[H])=C1[H])[C@]([H])(O2)C1=C([H])C([H])=C(O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C42H32O9/c43-27-8-4-24(5-9-27)41-38(26-16-31(47)19-32(48)17-26)40-35(20-33(49)21-37(40)51-41)39-34-15-22(1-2-23-13-29(45)18-30(46)14-23)3-12-36(34)50-42(39)25-6-10-28(44)11-7-25/h1-21,38-39,41-49H/b2-1-/t38-,39+,41+,42+/m0/s1

InChI Key

BDJSWDYSJPVUJA-STEBZHSFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dryobalanops oblongifolia	JEOL database	Syah, Y. M., et al., Phytochemistry 63, 913 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Linear 1,7-diphenylheptane skeleton
Neolignan skeleton
1-phenylcoumaran
Stilbene
Benzofuran
Coumaran
Resorcinol
Styrene
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxacycle
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.01	ALOGPS
logP	8.52	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	8.63	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	160.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	192.62 m³·mol⁻¹	ChemAxon
Polarizability	69.16 Å³	ChemAxon
Number of Rings	8	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

Not Available

Chemspider ID

558821

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Trans-Diptoindonesin B

METLIN ID

Not Available

PubChem Compound

643710

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Syah YM, Aminah NS, Hakim EH, Aimi N, Kitajima M, Takayama H, Achmad SA: Two oligostilbenes, cis- and trans-diptoindonesin B, from Dryobalanops oblongifolia. Phytochemistry. 2003 Aug;63(8):913-7. doi: 10.1016/s0031-9422(03)00274-7. [PubMed:12895539 ]
Syah, Y. M., et al. (2003). Syah, Y. M., et al., Phytochemistry 63, 913 (2003). Phytochem..

Showing NP-Card for cis-diptoindonesin B (NP0030813)

MOL for NP0030813 (cis-diptoindonesin B)

3D MOL for NP0030813 (cis-diptoindonesin B)

3D SDF for NP0030813 (cis-diptoindonesin B)

3D-SDF for NP0030813 (cis-diptoindonesin B)

PDB for NP0030813 (cis-diptoindonesin B)

3D PDB for NP0030813 (cis-diptoindonesin B)

SMILES for NP0030813 (cis-diptoindonesin B)

INCHI for NP0030813 (cis-diptoindonesin B)

Structure for NP0030813 (cis-diptoindonesin B)

3D Structure for NP0030813 (cis-diptoindonesin B)