NP-MRD: Showing NP-Card for Blepharocalyxin D (NP0025600)

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Record Information

Version

1.0

Created at

2021-06-19 17:40:46 UTC

Updated at

2021-06-29 23:50:39 UTC

NP-MRD ID

NP0025600

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Blepharocalyxin D

Provided By

JEOL Database JEOL Logo

Description

Blepharocalyxin D is found in Alpinia blepharocalyx and Alpinia roxburghii. It was first documented in 2002 (PMID: 33651529). Based on a literature review a small amount of articles have been published on Blepharocalyxin D (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 32176515).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119403D          

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M  END

     RDKit          3D

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    6.0971    1.3450   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9559    3.4423   -1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038    3.1136   -2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8405    2.0261   -4.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730    2.2129   -6.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564    2.9102   -7.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    3.9764   -4.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666    3.7902   -2.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5699    4.8504    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8400    4.0459    3.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8459   -0.1197    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479    2.2446    3.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    3.4479    5.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 42  1  0
 38 39  1  0
 27 28  2  0
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 42  8  1  0
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  8  7  1  0
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 44 84  1  0
 43 83  1  0
  1 45  1  0
 17 60  1  0
M  END


  Mrv1652306192119403D          

 84 89  0  0  0  0            999 V2000
   -4.5307    3.1071    5.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946    2.4521    4.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505    1.5173    3.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297    0.8313    3.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    1.0659    2.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311    0.3505    1.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634    0.0237    2.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429   -0.7513    1.1168 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0400   -2.1844    1.6533 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8233   -3.0488    0.6633 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1667   -4.4374    1.2212 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9650   -5.3175    1.5778 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0485   -5.6034    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621   -5.1055    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055   -5.3594   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441   -6.1145   -1.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013   -6.3376   -2.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4936   -6.3691   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698   -2.4086    0.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -1.1311   -0.2582 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2333   -0.6226   -0.7354 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.3940    1.3297   -1.8247 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2981    2.7642   -2.3610 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4109    2.8963   -3.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0146    2.5600   -5.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436    3.1073   -5.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983    3.2274   -6.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2941    3.5498   -4.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263    3.4456   -3.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082    1.6283   -0.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1898    1.2565    0.0829 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6584    3.1774    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    4.2549    1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921    4.5642    2.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181    5.6251    3.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182    3.8096    2.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    2.7292    2.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192   -0.1492    0.7308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5100    2.0165    3.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293    2.7105    4.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0085    3.7518    6.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6384   -4.5162    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2404   -1.2640   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3599    0.6991   -2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8230    0.6698   -2.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971    1.3450   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9559    3.4423   -1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038    3.1136   -2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8405    2.0261   -4.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730    2.2129   -6.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564    2.9102   -7.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    3.9764   -4.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666    3.7902   -2.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5295    1.2459   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5699    4.8504    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    5.7817    4.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400    4.0459    3.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4479    2.2446    3.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    3.4479    5.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 21  1  0  0  0  0
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  3  2  2  0  0  0  0
 41 35  1  0  0  0  0
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 43  5  1  0  0  0  0
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  2  1  1  0  0  0  0
 29 30  1  0  0  0  0
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 30 73  1  0  0  0  0
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  8 50  1  6  0  0  0
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 44 84  1  0  0  0  0
 43 83  1  0  0  0  0
  1 45  1  0  0  0  0
 17 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025600

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])[C@]2([H])C([H])([H])[C@@]([H])(O[C@]3([H])C([H])([H])[C@@]([H])(O[C@]([H])(C4=C([H])C([H])=C(O[H])C([H])=C4[H])[C@@]23[H])C([H])([H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])([H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H40O6/c39-30-13-2-25(3-14-30)1-10-29-23-34(21-8-26-4-15-31(40)16-5-26)43-36-24-35(22-9-27-6-17-32(41)18-7-27)44-38(37(29)36)28-11-19-33(42)20-12-28/h1-7,10-20,29,34-42H,8-9,21-24H2/b10-1+/t29-,34+,35+,36-,37+,38-/m1/s1

> <INCHI_KEY>
NEVDYTIAHUSATO-LEGNDWSYSA-N

> <FORMULA>
C38H40O6

> <MOLECULAR_WEIGHT>
592.732

> <EXACT_MASS>
592.282489008

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
66.33936670758868

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2S,4S,4aS,5S,7S,8aR)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,7-bis[2-(4-hydroxyphenyl)ethyl]-octahydropyrano[3,2-c]pyran-5-yl]phenol

> <ALOGPS_LOGP>
6.20

> <JCHEM_LOGP>
8.171752630333334

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.64731898648274

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.136890576599479

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8844413260218498

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
173.21999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S,4S,4aS,5S,7S,8aR)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,7-bis[2-(4-hydroxyphenyl)ethyl]-octahydropyrano[3,2-c]pyran-5-yl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 89  0  0  0  0  0  0  0  0999 V2000
   -4.5307    3.1071    5.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946    2.4521    4.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505    1.5173    3.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297    0.8313    3.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    1.0659    2.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311    0.3505    1.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634    0.0237    2.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429   -0.7513    1.1168 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0400   -2.1844    1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233   -3.0488    0.6633 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1667   -4.4374    1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -5.3175    1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5082    1.6283   -0.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7874    2.3956    0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584    3.1774    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    4.2549    1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921    4.5642    2.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181    5.6251    3.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182    3.8096    2.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    2.7292    2.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192   -0.1492    0.7308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5100    2.0165    3.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293    2.7105    4.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0085    3.7518    6.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3194    1.3264    3.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825    0.1076    2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555    0.0582    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912    0.2786    3.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396   -0.8181    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -2.6361    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -2.1387    2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -3.1620   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951   -4.3202    2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061   -4.9562    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020   -4.8661    2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294   -6.2774    1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384   -4.5162    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201   -4.9717   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508   -6.8900   -3.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174   -7.2178   -2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040   -6.7727   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404   -1.2640   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9242   -0.5833    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -1.3243   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599    0.6991   -2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8230    0.6698   -2.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971    1.3450   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9559    3.4423   -1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038    3.1136   -2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8405    2.0261   -4.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730    2.2129   -6.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564    2.9102   -7.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    3.9764   -4.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666    3.7902   -2.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5295    1.2459   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399    2.9543   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699    4.8504    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    5.7817    4.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400    4.0459    3.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    2.1569    2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459   -0.1197    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479    2.2446    3.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    3.4479    5.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 42  1  0
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 17 60  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  O   UNK     0      -4.531   3.107   5.636  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.695   2.452   4.781  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.250   1.517   3.918  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.430   0.831   3.019  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.047   1.066   2.989  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.231   0.351   1.997  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.063   0.024   2.152  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.843  -0.751   1.117  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.040  -2.184   1.653  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.823  -3.049   0.663  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.167  -4.437   1.221  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.965  -5.317   1.578  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.049  -5.603   0.413  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.262  -5.106   0.402  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.106  -5.359  -0.681  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.644  -6.114  -1.752  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.501  -6.338  -2.788  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.350  -6.624  -1.758  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.494  -6.369  -0.675  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.070  -2.409   0.354  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.880  -1.131  -0.258  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.233  -0.623  -0.735  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.052   0.758  -1.350  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.394   1.330  -1.825  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.298   2.764  -2.361  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.411   2.896  -3.575  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.847   2.454  -4.832  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.015   2.560  -5.948  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.744   3.107  -5.805  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.898   3.227  -6.868  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.294   3.550  -4.567  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.126   3.446  -3.453  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.508   1.628  -0.362  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.190   1.256   0.083  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.787   2.396   0.999  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.658   3.177   0.708  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.310   4.255   1.526  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.092   4.564   2.631  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.718   5.625   3.402  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.218   3.810   2.939  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.563   2.729   2.124  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.219  -0.149   0.731  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.510   2.017   3.867  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.329   2.711   4.763  0.00  0.00           C+0
HETATM   45  H   UNK     0      -4.008   3.752   6.140  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.319   1.326   3.939  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.882   0.108   2.346  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.756   0.058   1.090  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.591   0.279   3.068  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.240  -0.818   0.200  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.064  -2.636   1.864  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.589  -2.139   2.604  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.258  -3.162  -0.270  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.795  -4.320   2.114  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.806  -4.956   0.494  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.402  -4.866   2.403  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.329  -6.277   1.966  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.638  -4.516   1.235  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.120  -4.972  -0.687  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.051  -6.890  -3.447  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.017  -7.218  -2.589  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.504  -6.773  -0.684  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.240  -1.264  -1.143  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.924  -0.583   0.117  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.667  -1.324  -1.458  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.360   0.699  -2.199  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.823   0.670  -2.589  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.097   1.345  -0.982  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.956   3.442  -1.569  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.304   3.114  -2.628  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.840   2.026  -4.946  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.373   2.213  -6.912  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.356   2.910  -7.663  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.300   3.976  -4.469  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.767   3.790  -2.485  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.530   1.246  -0.795  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.040   2.954  -0.158  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.570   4.850   1.298  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.412   5.782   4.063  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.840   4.046   3.796  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.460   2.157   2.352  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.846  -0.120   1.634  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.448   2.245   3.851  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.883   3.448   5.422  0.00  0.00           H+0
CONECT    1    2   45                                                       
CONECT    2    3   44    1                                                  
CONECT    3    4    2   46                                                  
CONECT    4    5    3   47                                                  
CONECT    5    6    4   43                                                  
CONECT    6    7    5   48                                                  
CONECT    7    8    6   49                                                  
CONECT    8   42    9    7   50                                             
CONECT    9    8   10   51   52                                             
CONECT   10    9   11   20   53                                             
CONECT   11   10   12   54   55                                             
CONECT   12   11   13   56   57                                             
CONECT   13   12   14   19                                                  
CONECT   14   13   15   58                                                  
CONECT   15   14   16   59                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   60                                                       
CONECT   18   16   19   61                                                  
CONECT   19   18   13   62                                                  
CONECT   20   21   10                                                       
CONECT   21   42   20   22   63                                             
CONECT   22   23   21   64   65                                             
CONECT   23   24   22   33   66                                             
CONECT   24   23   25   67   68                                             
CONECT   25   24   26   69   70                                             
CONECT   26   32   25   27                                                  
CONECT   27   28   26   71                                                  
CONECT   28   27   29   72                                                  
CONECT   29   28   31   30                                                  
CONECT   30   29   73                                                       
CONECT   31   29   32   74                                                  
CONECT   32   31   26   75                                                  
CONECT   33   34   23                                                       
CONECT   34   42   33   35   76                                             
CONECT   35   36   41   34                                                  
CONECT   36   35   37   77                                                  
CONECT   37   36   38   78                                                  
CONECT   38   39   37   40                                                  
CONECT   39   38   79                                                       
CONECT   40   38   41   80                                                  
CONECT   41   40   35   81                                                  
CONECT   42   21   34   82    8                                             
CONECT   43   44    5   83                                                  
CONECT   44    2   43   84                                                  
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   34                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   39                                                            
CONECT   80   40                                                            
CONECT   81   41                                                            
CONECT   82   42                                                            
CONECT   83   43                                                            
CONECT   84   44                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  178    0
END

RDKit          3D

84 89  0  0  0  0  0  0  0  0999 V2000
   -4.5307    3.1071    5.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946    2.4521    4.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505    1.5173    3.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297    0.8313    3.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    1.0659    2.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311    0.3505    1.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634    0.0237    2.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429   -0.7513    1.1168 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0400   -2.1844    1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233   -3.0488    0.6633 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1667   -4.4374    1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -5.3175    1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485   -5.6034    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621   -5.1055    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055   -5.3594   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441   -6.1145   -1.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013   -6.3376   -2.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -6.6242   -1.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -6.3691   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698   -2.4086    0.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3294   -6.2774    1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384   -4.5162    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201   -4.9717   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508   -6.8900   -3.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174   -7.2178   -2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040   -6.7727   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404   -1.2640   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9242   -0.5833    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -1.3243   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599    0.6991   -2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8230    0.6698   -2.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971    1.3450   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9559    3.4423   -1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038    3.1136   -2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8405    2.0261   -4.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730    2.2129   -6.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564    2.9102   -7.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    3.9764   -4.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666    3.7902   -2.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5295    1.2459   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399    2.9543   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4600    2.1569    2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459   -0.1197    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479    2.2446    3.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    3.4479    5.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 60  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₀O₆

Average Mass

592.7320 Da

Monoisotopic Mass

592.28249 Da

IUPAC Name

4-[(2S,4S,4aS,5S,7S,8aR)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,7-bis[2-(4-hydroxyphenyl)ethyl]-octahydropyrano[3,2-c]pyran-5-yl]phenol

Traditional Name

4-[(2S,4S,4aS,5S,7S,8aR)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,7-bis[2-(4-hydroxyphenyl)ethyl]-octahydropyrano[3,2-c]pyran-5-yl]phenol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])[C@]2([H])C([H])([H])[C@@]([H])(O[C@]3([H])C([H])([H])[C@@]([H])(O[C@]([H])(C4=C([H])C([H])=C(O[H])C([H])=C4[H])[C@@]23[H])C([H])([H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])([H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C38H40O6/c39-30-13-2-25(3-14-30)1-10-29-23-34(21-8-26-4-15-31(40)16-5-26)43-36-24-35(22-9-27-6-17-32(41)18-7-27)44-38(37(29)36)28-11-19-33(42)20-12-28/h1-7,10-20,29,34-42H,8-9,21-24H2/b10-1+/t29-,34+,35+,36-,37+,38-/m1/s1

InChI Key

NEVDYTIAHUSATO-LEGNDWSYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Alpinia blepharocalyx	JEOL database	Ali, M. S., et al, J. Nat. Prod. 64, 491 (2001)
Alpinia roxburghii	LOTUS Database	35616633

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	6.2	ALOGPS
logP	8.17	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	9.14	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	173.22 m³·mol⁻¹	ChemAxon
Polarizability	66.34 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

C00045688

Chemspider ID

8161486

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9985898

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
Authors unspecified: Cancer Prevention Overview (PDQ(R)): Health Professional Version. 2002. [PubMed:26389451 ]
Venegas ER, Willis CL: A Bioinspired Strategy for the Enantioselective Synthesis of Bicyclic Oxygen Heterocycles. Org Lett. 2020 Apr 3;22(7):2548-2552. doi: 10.1021/acs.orglett.0c00425. Epub 2020 Mar 16. [PubMed:32176515 ]
Cons BD, Bunt AJ, Bailey CD, Willis CL: Total synthesis of (-)-blepharocalyxin D and analogues. Org Lett. 2013 Apr 19;15(8):2046-9. doi: 10.1021/ol400736w. Epub 2013 Apr 5. [PubMed:23560679 ]
Bunt AJ, Bailey CD, Cons BD, Edwards SJ, Elsworth JD, Pheko T, Willis CL: Bicyclic oxygen heterocycles from gamma,delta-unsaturated alcohols: synthetic targets inspired by blepharocalyxin D. Angew Chem Int Ed Engl. 2012 Apr 16;51(16):3901-4. doi: 10.1002/anie.201108315. Epub 2012 Mar 5. [PubMed:22392806 ]
Ko HM, Lee DG, Kim MA, Kim HJ, Park J, Lah MS, Lee E: Total synthesis of (-)-blepharocalyxin D. Org Lett. 2007 Jan 4;9(1):141-4. doi: 10.1021/ol0627956. [PubMed:17192105 ]
Ali, M. S., et al. (2001). Ali, M. S., et al, J. Nat. Prod. 64, 491 (2001). J. Nat. Prod..

Showing NP-Card for Blepharocalyxin D (NP0025600)

MOL for NP0025600 (Blepharocalyxin D)

3D MOL for NP0025600 (Blepharocalyxin D)

3D SDF for NP0025600 (Blepharocalyxin D)

3D-SDF for NP0025600 (Blepharocalyxin D)

PDB for NP0025600 (Blepharocalyxin D)

3D PDB for NP0025600 (Blepharocalyxin D)

SMILES for NP0025600 (Blepharocalyxin D)

INCHI for NP0025600 (Blepharocalyxin D)

Structure for NP0025600 (Blepharocalyxin D)

3D Structure for NP0025600 (Blepharocalyxin D)