NP-MRD: Showing NP-Card for Diaporindene A (NP0018620)

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Record Information

Version

2.0

Created at

2021-01-06 03:17:05 UTC

Updated at

2021-07-15 17:28:42 UTC

NP-MRD ID

NP0018620

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Diaporindene A

Provided By

NPAtlas

Description

Diaporindene A is found in Diaporthe. Based on a literature review very few articles have been published on (2S,3R)-5-hydroxy-2-(2-hydroxypropan-2-yl)-3-[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydro-1H-indene-4-carbaldehyde.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104363D          

 61 64  0  0  0  0            999 V2000
    0.0060   -3.2794   -3.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -2.4044   -2.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663   -2.4429   -1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -1.6204   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1821    0.2451    0.1594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9645    1.0484   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3740    3.0005   -3.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742    1.6788   -2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    1.6276   -2.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440    2.1735   -3.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783    0.4585    0.9475 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.0177   -1.8517    2.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5837    1.1338    0.5636 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9967    2.5333    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0307    1.2032    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303    0.6875   -0.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389   -1.1628    1.3843 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4997   -4.2819   -3.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0905   -3.5017   -3.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6862    0.9199    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2617    1.9063   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874    2.9668   -2.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4439    1.1165   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3771   -0.0025    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7196   -2.5327    3.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  9 17  1  0  0  0  0
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  6 23  2  0  0  0  0
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M  END

     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242104363D          

 61 64  0  0  0  0            999 V2000
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    2.8500    0.1776    1.4820 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5837    1.1338    0.5636 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9967    2.5333    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0307    1.2032    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303    0.6875   -0.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389   -1.1628    1.3843 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3262   -1.6726    0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4161   -3.1295   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862    0.9199    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2617    1.9063   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874    2.9668   -2.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032    3.1242   -4.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439    1.1165   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3771   -0.0025    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6009   -1.3681    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196   -2.5327    3.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5018   -1.5067   -1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735    0.5336    2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    2.9493   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    2.4489    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    3.2074    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320    2.1662    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6442    0.3798    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473    1.2614    2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927    0.8888   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -1.8447    2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106   -1.0227    1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  6  0  0  0
  6 23  2  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23  2  1  0  0  0  0
 31  4  1  0  0  0  0
 18  7  1  0  0  0  0
 14  8  2  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  3 35  1  0  0  0  0
  7 36  1  1  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 25 52  1  1  0  0  0
 27 53  1  0  0  0  0
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 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018620

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C2C(=C1C([H])=O)[C@]([H])(C1=C([H])C(=C([H])C3=C1O[C@@]([H])(C([H])([H])O3)C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(C2([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H30O6/c1-13-8-15(23-19(9-13)30-12-20(31-23)25(4,5)29)22-17(24(2,3)28)10-14-6-7-18(27)16(11-26)21(14)22/h6-9,11,17,20,22,27-29H,10,12H2,1-5H3/t17-,20-,22+/m0/s1

> <INCHI_KEY>
VKNKNPXXDILXOC-RBDMOPTHSA-N

> <FORMULA>
C25H30O6

> <MOLECULAR_WEIGHT>
426.509

> <EXACT_MASS>
426.204238686

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.84744177263539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-5-hydroxy-2-(2-hydroxypropan-2-yl)-3-[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydro-1H-indene-4-carbaldehyde

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
4.179508017333333

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.16805352307048

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.688334904222977

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7872290427281294

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
118.62310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-5-hydroxy-2-(2-hydroxypropan-2-yl)-3-[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydro-1H-indene-4-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
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    2.8500    0.1776    1.4820 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5837    1.1338    0.5636 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9967    2.5333    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0307    1.2032    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303    0.6875   -0.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389   -1.1628    1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3262   -1.6726    0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7196   -2.5327    3.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878   -2.3797    1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439   -1.0763    3.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5528    0.5435    2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251    0.5823    3.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476   -2.8743    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5018   -1.5067   -1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735    0.5336    2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    2.9493   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    2.4489    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6442    0.3798    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473    1.2614    2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927    0.8888   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -1.8447    2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106   -1.0227    1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  6
  6 23  2  0
  5 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  6
 25 30  1  0
 30 31  1  0
 23  2  1  0
 31  4  1  0
 18  7  1  0
 14  8  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  7 36  1  1
 10 37  1  0
 11 38  1  0
 13 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  6
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  1
 27 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 30 61  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       0.006  -3.279  -3.166  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.397  -2.404  -2.036  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.666  -2.443  -1.502  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.043  -1.620  -0.436  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.081  -0.757   0.068  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.201  -0.690  -0.441  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.182   0.245   0.159  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.964   1.048  -0.794  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.274   1.144  -0.355  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.216   1.822  -1.086  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.921   2.432  -2.270  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.606   2.365  -2.756  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.374   3.001  -3.953  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.674   1.679  -2.005  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.311   1.628  -2.469  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.044   2.174  -3.525  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.378   0.459   0.948  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.275  -0.545   0.865  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.829  -1.090   2.183  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.018  -1.852   2.770  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.445  -0.040   3.175  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.806  -1.993   1.976  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.521  -1.520  -1.489  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.493   0.049   1.132  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.850   0.178   1.482  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.584   1.134   0.564  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.997   2.533   0.689  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.031   1.203   0.972  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.530   0.688  -0.758  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.539  -1.163   1.384  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.326  -1.673   0.089  0.00  0.00           O+0
HETATM   32  H   UNK     0       0.500  -4.282  -3.111  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.304  -2.858  -4.157  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.091  -3.502  -3.156  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.416  -3.130  -1.910  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.686   0.920   0.859  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.262   1.906  -0.751  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.687   2.967  -2.837  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.603   3.124  -4.521  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.444   1.117  -1.914  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.377  -0.003   1.107  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.180   1.255   1.715  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.601  -1.368   0.218  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.720  -2.533   3.574  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.488  -2.380   1.908  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.744  -1.076   3.095  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.181  -0.583   4.129  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.553   0.544   2.901  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.325   0.582   3.441  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.148  -2.874   1.657  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.502  -1.507  -1.920  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.974   0.534   2.518  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.976   2.949  -0.345  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.995   2.449   1.131  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.652   3.207   1.281  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.432   2.166   0.561  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.644   0.380   0.532  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.147   1.261   2.081  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.393   0.889  -1.225  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.070  -1.845   2.107  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.611  -1.023   1.617  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3   23                                                  
CONECT    3    2    4   35                                                  
CONECT    4    3    5   31                                                  
CONECT    5    4    6   24                                                  
CONECT    6    5    7   23                                                  
CONECT    7    6    8   18   36                                             
CONECT    8    7    9   14                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11   37                                                  
CONECT   11   10   12   38                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   39                                                       
CONECT   14   12   15    8                                                  
CONECT   15   14   16   40                                                  
CONECT   16   15                                                            
CONECT   17    9   18   41   42                                             
CONECT   18   17   19    7   43                                             
CONECT   19   18   20   21   22                                             
CONECT   20   19   44   45   46                                             
CONECT   21   19   47   48   49                                             
CONECT   22   19   50                                                       
CONECT   23    6    2   51                                                  
CONECT   24    5   25                                                       
CONECT   25   24   26   30   52                                             
CONECT   26   25   27   28   29                                             
CONECT   27   26   53   54   55                                             
CONECT   28   26   56   57   58                                             
CONECT   29   26   59                                                       
CONECT   30   25   31   60   61                                             
CONECT   31   30    4                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    7                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   13                                                            
CONECT   40   15                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   20                                                            
CONECT   45   20                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   25                                                            
CONECT   53   27                                                            
CONECT   54   27                                                            
CONECT   55   27                                                            
CONECT   56   28                                                            
CONECT   57   28                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   30                                                            
CONECT   61   30                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  128    0
END

RDKit          3D

61 64  0  0  0  0  0  0  0  0999 V2000
    0.0060   -3.2794   -3.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -2.4044   -2.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663   -2.4429   -1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -1.6204   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809   -0.7569    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007   -0.6902   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821    0.2451    0.1594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9645    1.0484   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742    1.1444   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158    1.8221   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9214    2.4323   -2.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062    2.3653   -2.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740    3.0005   -3.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742    1.6788   -2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    1.6276   -2.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440    2.1735   -3.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783    0.4585    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753   -0.5449    0.8646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8287   -1.0898    2.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0177   -1.8517    2.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -0.0397    3.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064   -1.9930    1.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208   -1.5196   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931    0.0487    1.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    0.1776    1.4820 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5837    1.1338    0.5636 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9967    2.5333    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0307    1.2032    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303    0.6875   -0.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389   -1.1628    1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3262   -1.6726    0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997   -4.2819   -3.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041   -2.8583   -4.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905   -3.5017   -3.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -3.1295   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862    0.9199    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2617    1.9063   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874    2.9668   -2.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032    3.1242   -4.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439    1.1165   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3771   -0.0025    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795    1.2553    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -1.3681    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196   -2.5327    3.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878   -2.3797    1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439   -1.0763    3.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1809   -0.5833    4.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    0.5435    2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251    0.5823    3.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476   -2.8743    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5018   -1.5067   -1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735    0.5336    2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    2.9493   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    2.4489    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    3.2074    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320    2.1662    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6442    0.3798    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473    1.2614    2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927    0.8888   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -1.8447    2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106   -1.0227    1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  6
  6 23  2  0
  5 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  6
 25 30  1  0
 30 31  1  0
 23  2  1  0
 31  4  1  0
 18  7  1  0
 14  8  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  7 36  1  1
 10 37  1  0
 11 38  1  0
 13 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  6
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  1
 27 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 30 61  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₅H₃₀O₆

Average Mass

426.5090 Da

Monoisotopic Mass

426.20424 Da

IUPAC Name

(2S,3R)-5-hydroxy-2-(2-hydroxypropan-2-yl)-3-[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydro-1H-indene-4-carbaldehyde

Traditional Name

(2S,3R)-5-hydroxy-2-(2-hydroxypropan-2-yl)-3-[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydro-1H-indene-4-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC1=CC2=C(O[C@@H](CO2)C(C)(C)O)C(=C1)[C@@H]1[C@H](CC2=C1C(C=O)=C(O)C=C2)C(C)(C)O

InChI Identifier

InChI=1S/C25H30O6/c1-13-8-15(23-19(9-13)30-12-20(31-23)25(4,5)29)22-17(24(2,3)28)10-14-6-7-18(27)16(11-26)21(14)22/h6-9,11,17,20,22,27-29H,10,12H2,1-5H3/t17-,20-,22+/m0/s1

InChI Key

VKNKNPXXDILXOC-RBDMOPTHSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Diaporthe	NPAtlas	30141629

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	3.36	ALOGPS
logP	4.18	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.69	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	118.62 m³·mol⁻¹	ChemAxon
Polarizability	45.85 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA024319

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

71048523

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139591467

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Diaporindene A (NP0018620)

MOL for NP0018620 (Diaporindene A)

3D MOL for NP0018620 (Diaporindene A)

3D SDF for NP0018620 (Diaporindene A)

3D-SDF for NP0018620 (Diaporindene A)

PDB for NP0018620 (Diaporindene A)

3D PDB for NP0018620 (Diaporindene A)

SMILES for NP0018620 (Diaporindene A)

INCHI for NP0018620 (Diaporindene A)

Structure for NP0018620 (Diaporindene A)

3D Structure for NP0018620 (Diaporindene A)