NP-MRD: Showing NP-Card for arahypin-9 (NP0042126)

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Record Information

Version

2.0

Created at

2021-06-20 23:52:08 UTC

Updated at

2021-06-30 00:17:02 UTC

NP-MRD ID

NP0042126

Secondary Accession Numbers

None

Natural Product Identification

Common Name

arahypin-9

Provided By

JEOL Database JEOL Logo

Description

arahypin-9 was first documented in 2013 (Liu, Z., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101523D          

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M  END

     RDKit          3D

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    0.6958   -0.3281    5.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    0.1750    5.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    0.3689    2.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413   -2.6917   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614   -2.9233   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978    0.4455   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793    1.0759   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931    2.5792   -3.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    4.4204   -2.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815    3.6474    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    3.3551    2.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968    2.5124    2.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272    2.8708   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 35 29  2  0
 11 26  2  0
 44 45  2  0
 26 25  1  0
 29 30  1  0
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 45 38  1  0
 24 13  1  0
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 13 12  2  0
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 38 39  2  0
 13 14  1  0
 31 33  1  0
 14 15  2  0
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 15 16  1  0
 38 37  1  0
 16 23  2  0
 29 28  1  0
 23 21  1  0
 40 42  2  0
 21 20  2  0
 31 32  1  0
 20 18  1  0
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 18 17  2  0
 17 16  1  0
 18 19  1  0
 28  7  1  0
 21 22  1  0
 36 34  1  0
 26 27  1  0
  5  6  1  0
  7  8  1  0
 44  5  1  0
  6  7  1  0
  5  4  1  0
 42 44  1  0
  4  2  1  0
  7  9  1  1
  2  1  1  0
 34 35  1  0
  2  3  1  0
  9 10  2  0
 40 41  1  0
 39 40  1  0
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 39 80  1  0
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 37 79  1  0
 36 78  1  0
 35 77  1  0
 30 74  1  0
 33 76  1  0
 32 75  1  0
  5 55  1  1
  6 56  1  0
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 25 72  1  0
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 23 70  1  0
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  4 53  1  0
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  2 49  1  1
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  1 47  1  0
  1 48  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
 41 81  1  0
 43 82  1  0
M  END


  Mrv1652306212101523D          

 83 87  0  0  0  0            999 V2000
   -6.2675    4.9121   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544    3.8741   -0.3976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3137    3.2996    0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507    2.7782   -1.3617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9362    1.7711   -0.7573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6918    0.6114   -1.7837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9560   -0.6980   -1.3050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0354   -1.7994   -1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628   -0.5629   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -1.1303    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305   -0.8619    2.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551   -1.1378    2.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644   -0.9279    3.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068   -1.2069    3.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -0.8368    2.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726   -1.0665    2.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124   -1.1734    1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3917   -1.3582    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9573   -1.4623   -0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1623   -1.4297    2.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5344   -1.3059    3.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181   -1.3664    4.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545   -1.1194    3.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857   -0.4802    4.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787   -0.1975    4.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -0.3689    3.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    0.0118    3.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -1.2080   -2.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129   -0.8194   -2.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491   -1.6909   -1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491   -1.2250   -1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -2.0277   -1.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903    0.0934   -2.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    0.9515   -2.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476    0.4495   -2.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344    2.3765   -2.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5840    3.4012   -2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148    3.2596   -1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    3.3699    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728    3.0904    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637    3.1824    2.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563    2.6428    0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084    2.3086    1.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    2.4834   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    2.9052   -1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6590    5.3723   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6935    4.1009    1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5876   -2.7605   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8006   -1.5354   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060    0.1070   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347   -1.7873    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -1.5291    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4898   -1.7210    4.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111   -0.3288    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431   -1.1199    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.6001   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2365   -1.5722    2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7522   -1.2740    5.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908   -1.0017    4.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958   -0.3281    5.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    0.1750    5.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    0.3689    2.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413   -2.6917   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614   -2.9233   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978    0.4455   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793    1.0759   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931    2.5792   -3.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    4.4204   -2.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815    3.6474    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    3.3551    2.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968    2.5124    2.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272    2.8708   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 35 29  2  0  0  0  0
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 36 34  1  0  0  0  0
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  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
 44  5  1  0  0  0  0
  6  7  1  0  0  0  0
  5  4  1  0  0  0  0
 42 44  1  0  0  0  0
  4  2  1  0  0  0  0
  7  9  1  1  0  0  0
  2  1  1  0  0  0  0
 34 35  1  0  0  0  0
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  9 10  2  0  0  0  0
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 33 76  1  0  0  0  0
 32 75  1  0  0  0  0
  5 55  1  1  0  0  0
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  6 57  1  0  0  0  0
  9 61  1  0  0  0  0
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 12 63  1  0  0  0  0
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 22 69  1  0  0  0  0
 27 73  1  0  0  0  0
  8 58  1  0  0  0  0
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  8 60  1  0  0  0  0
  4 53  1  0  0  0  0
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  2 49  1  1  0  0  0
  1 46  1  0  0  0  0
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  1 48  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  3 52  1  0  0  0  0
 41 81  1  0  0  0  0
 43 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042126

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(\C([H])=C(/[H])C2=C([H])C(\C([H])=C(/[H])[C@@]3(OC4=C([H])C(=C([H])C(O[H])=C4[H])\C([H])=C([H])/C4=C([H])C(O[H])=C(O[H])C(=C4[H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C3([H])[H])C([H])([H])[H])=C(O[H])C([H])=C2[H])=C([H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H38O7/c1-23(2)12-29-22-38(3,11-10-28-13-24(8-9-35(28)42)4-5-25-14-30(39)20-31(40)15-25)45-33-17-26(16-32(41)21-33)6-7-27-18-34(29)37(44)36(43)19-27/h4-11,13-21,23,29,39-44H,12,22H2,1-3H3/b5-4+,7-6-,11-10+/t29-,38-/m0/s1

> <INCHI_KEY>
QVHIWIPZBHGZKR-JNABOCJZSA-N

> <FORMULA>
C38H38O7

> <MOLECULAR_WEIGHT>
606.715

> <EXACT_MASS>
606.261753564

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
65.26954958459757

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,10R,12S)-10-[(E)-2-{5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl}ethenyl]-10-methyl-12-(2-methylpropyl)-9-oxatricyclo[11.3.1.1^{4,8}]octadeca-1(16),2,4,6,8(18),13(17),14-heptaene-6,14,15-triol

> <ALOGPS_LOGP>
6.14

> <JCHEM_LOGP>
9.296229914

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.835909148188014

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.345450665920273

> <JCHEM_PKA_STRONGEST_BASIC>
-4.90368306939022

> <JCHEM_POLAR_SURFACE_AREA>
130.61

> <JCHEM_REFRACTIVITY>
180.7656

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,10R,12S)-10-[(E)-2-{5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl}ethenyl]-10-methyl-12-(2-methylpropyl)-9-oxatricyclo[11.3.1.1^{4,8}]octadeca-1(16),2,4,6,8(18),13(17),14-heptaene-6,14,15-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   -6.2675    4.9121   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544    3.8741   -0.3976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3137    3.2996    0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507    2.7782   -1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362    1.7711   -0.7573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6918    0.6114   -1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560   -0.6980   -1.3050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0354   -1.7994   -1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628   -0.5629   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -1.1303    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305   -0.8619    2.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551   -1.1378    2.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644   -0.9279    3.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7357    2.9052   -1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3936    1.3095    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    1.0053   -2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6807    0.3107   -2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5355   -1.9784   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876   -2.7605   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8006   -1.5354   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060    0.1070   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9128   -1.6001   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6908   -1.0017    4.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958   -0.3281    5.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    0.1750    5.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    0.3689    2.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413   -2.6917   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7978    0.4455   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793    1.0759   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931    2.5792   -3.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    4.4204   -2.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815    3.6474    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    3.3551    2.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968    2.5124    2.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272    2.8708   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.268   4.912  -1.178  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.454   3.874  -0.398  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.314   3.300   0.730  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.951   2.778  -1.362  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.936   1.771  -0.757  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.692   0.611  -1.784  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.956  -0.698  -1.305  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.035  -1.799  -1.167  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.163  -0.563  -0.005  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.391  -1.130   1.191  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.531  -0.862   2.353  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.155  -1.138   2.302  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.664  -0.928   3.421  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.107  -1.207   3.400  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.917  -0.837   2.394  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.373  -1.067   2.365  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.012  -1.173   1.122  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.392  -1.358   1.051  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.957  -1.462  -0.186  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.162  -1.430   2.204  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.534  -1.306   3.437  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.318  -1.366   4.553  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.154  -1.119   3.529  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.086  -0.480   4.616  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.279  -0.198   4.679  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.069  -0.369   3.549  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.380   0.012   3.649  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.127  -1.208  -2.418  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.813  -0.819  -2.415  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.149  -1.691  -1.912  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.449  -1.225  -1.740  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.421  -2.028  -1.219  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.790   0.093  -2.042  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.830   0.952  -2.583  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.448   0.450  -2.854  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.134   2.377  -2.794  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.584   3.401  -2.111  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.415   3.260  -1.039  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.036   3.370   0.301  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.973   3.090   1.290  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.664   3.182   2.621  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.256   2.643   0.961  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.108   2.309   1.980  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.644   2.483  -0.370  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.736   2.905  -1.356  0.00  0.00           C+0
HETATM   46  H   UNK     0      -5.659   5.372  -1.963  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.615   5.712  -0.515  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.145   4.457  -1.650  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.600   4.396   0.047  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.175   2.752   0.333  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.694   4.101   1.373  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.744   2.617   1.366  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.823   2.225  -1.735  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.501   3.258  -2.241  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.394   1.310   0.125  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.210   1.005  -2.683  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.681   0.311  -2.160  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.535  -1.978  -2.127  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.588  -2.761  -0.886  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.801  -1.535  -0.429  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.306   0.107  -0.068  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.235  -1.787   1.379  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.278  -1.529   1.384  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.490  -1.721   4.277  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.511  -0.329   1.521  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.443  -1.120   0.197  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.913  -1.600  -0.078  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.236  -1.572   2.164  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.752  -1.274   5.337  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.691  -1.002   4.503  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.696  -0.328   5.503  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.720   0.175   5.599  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.633   0.369   2.773  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.141  -2.692  -1.612  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.061  -2.923  -1.105  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.798   0.446  -1.837  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.179   1.076  -3.347  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.893   2.579  -3.547  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.898   4.420  -2.322  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.982   3.647   0.555  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.291   3.355   2.698  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.597   2.512   2.793  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.027   2.871  -2.403  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    4    1    3   49                                             
CONECT    3    2   50   51   52                                             
CONECT    4    5    2   53   54                                             
CONECT    5    6   44    4   55                                             
CONECT    6    5    7   56   57                                             
CONECT    7   28    8    6    9                                             
CONECT    8    7   58   59   60                                             
CONECT    9    7   10   61                                                  
CONECT   10   11    9   62                                                  
CONECT   11   10   26   12                                                  
CONECT   12   13   11   63                                                  
CONECT   13   24   12   14                                                  
CONECT   14   13   15   64                                                  
CONECT   15   14   16   65                                                  
CONECT   16   15   23   17                                                  
CONECT   17   18   16   66                                                  
CONECT   18   20   17   19                                                  
CONECT   19   18   67                                                       
CONECT   20   21   18   68                                                  
CONECT   21   23   20   22                                                  
CONECT   22   21   69                                                       
CONECT   23   16   21   70                                                  
CONECT   24   25   13   71                                                  
CONECT   25   26   24   72                                                  
CONECT   26   11   25   27                                                  
CONECT   27   26   73                                                       
CONECT   28   29    7                                                       
CONECT   29   35   30   28                                                  
CONECT   30   29   31   74                                                  
CONECT   31   30   33   32                                                  
CONECT   32   31   75                                                       
CONECT   33   31   34   76                                                  
CONECT   34   33   36   35                                                  
CONECT   35   29   34   77                                                  
CONECT   36   37   34   78                                                  
CONECT   37   38   36   79                                                  
CONECT   38   45   39   37                                                  
CONECT   39   38   40   80                                                  
CONECT   40   42   41   39                                                  
CONECT   41   40   81                                                       
CONECT   42   40   44   43                                                  
CONECT   43   42   82                                                       
CONECT   44   45    5   42                                                  
CONECT   45   44   38   83                                                  
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    6                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   12                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   17                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   27                                                            
CONECT   74   30                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   39                                                            
CONECT   81   41                                                            
CONECT   82   43                                                            
CONECT   83   45                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  174    0
END

RDKit          3D

83 87  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₃₈O₇

Average Mass

606.7150 Da

Monoisotopic Mass

606.26175 Da

IUPAC Name

(2Z,10R,12S)-10-[(E)-2-{5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl}ethenyl]-10-methyl-12-(2-methylpropyl)-9-oxatricyclo[11.3.1.1^{4,8}]octadeca-1(16),2,4,6,8(18),13(17),14-heptaene-6,14,15-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(\C([H])=C(/[H])C2=C([H])C(\C([H])=C(/[H])[C@@]3(OC4=C([H])C(=C([H])C(O[H])=C4[H])\C([H])=C([H])/C4=C([H])C(O[H])=C(O[H])C(=C4[H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C3([H])[H])C([H])([H])[H])=C(O[H])C([H])=C2[H])=C([H])C(O[H])=C1[H]

InChI Identifier

InChI=1S/C38H38O7/c1-23(2)12-29-22-38(3,11-10-28-13-24(8-9-35(28)42)4-5-25-14-30(39)20-31(40)15-25)45-33-17-26(16-32(41)21-33)6-7-27-18-34(29)37(44)36(43)19-27/h4-11,13-21,23,29,39-44H,12,22H2,1-3H3/b5-4+,7-6-,11-10+/t29-,38-/m0/s1

InChI Key

QVHIWIPZBHGZKR-JNABOCJZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6., simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6., simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6., simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6., simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6., simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6., simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6., simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6., simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6., simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6., simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6., simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6., simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6., simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6., simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6., simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6., simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6., simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6., simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6., simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6., 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

Not Available

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	6.14	ALOGPS
logP	9.3	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	8.35	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	130.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	180.77 m³·mol⁻¹	ChemAxon
Polarizability	65.27 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Liu, Z., et al. (2013). Liu, Z., et al, Phytochem. Lett. 6, 123 (2013) . Phytochem..

Showing NP-Card for arahypin-9 (NP0042126)

MOL for NP0042126 (arahypin-9)

3D MOL for NP0042126 (arahypin-9)

3D SDF for NP0042126 (arahypin-9)

3D-SDF for NP0042126 (arahypin-9)

PDB for NP0042126 (arahypin-9)

3D PDB for NP0042126 (arahypin-9)

SMILES for NP0042126 (arahypin-9)

INCHI for NP0042126 (arahypin-9)

Structure for NP0042126 (arahypin-9)

3D Structure for NP0042126 (arahypin-9)