NP-MRD: Showing NP-Card for (1s,2r,9s,10r,17s,18s)-9,17-bis(4-hydroxyphenyl)heptacyclo[16.12.0.0²,¹⁰.0³,⁸.0¹¹,¹⁶.0¹⁹,²⁴.0²⁵,³⁰]triaconta-3,5,7,11,13,15,19,21,23,25,27,29-dodecaene-5,7,13,15,21,23,27-heptol (NP0301279)

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Record Information

Version

2.0

Created at

2022-09-10 14:07:57 UTC

Updated at

2022-09-10 14:07:57 UTC

NP-MRD ID

NP0301279

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,9s,10r,17s,18s)-9,17-bis(4-hydroxyphenyl)heptacyclo[16.12.0.0²,¹⁰.0³,⁸.0¹¹,¹⁶.0¹⁹,²⁴.0²⁵,³⁰]triaconta-3,5,7,11,13,15,19,21,23,25,27,29-dodecaene-5,7,13,15,21,23,27-heptol

Description

(1S,2R,9S,10R,17S,18S)-9,17-bis(4-hydroxyphenyl)heptacyclo[16.12.0.0²,¹⁰.0³,⁸.0¹¹,¹⁶.0¹⁹,²⁴.0²⁵,³⁰]Triaconta-3(8),4,6,11(16),12,14,19(24),20,22,25(30),26,28-dodecaene-5,7,13,15,21,23,27-heptol belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. (1s,2r,9s,10r,17s,18s)-9,17-bis(4-hydroxyphenyl)heptacyclo[16.12.0.0²,¹⁰.0³,⁸.0¹¹,¹⁶.0¹⁹,²⁴.0²⁵,³⁰]triaconta-3,5,7,11,13,15,19,21,23,25,27,29-dodecaene-5,7,13,15,21,23,27-heptol is found in Balanocarpus heimii. Based on a literature review very few articles have been published on (1S,2R,9S,10R,17S,18S)-9,17-bis(4-hydroxyphenyl)heptacyclo[16.12.0.0²,¹⁰.0³,⁸.0¹¹,¹⁶.0¹⁹,²⁴.0²⁵,³⁰]Triaconta-3(8),4,6,11(16),12,14,19(24),20,22,25(30),26,28-dodecaene-5,7,13,15,21,23,27-heptol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102216072D          

 51 59  0  0  1  0            999 V2000
    0.4805    0.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671    1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601    1.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524   -0.0280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2015    0.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    1.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053    1.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    2.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041    1.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5554    2.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766    1.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253    0.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033   -0.1303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3278   -0.1017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7894    0.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280    1.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895    2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125    1.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1740    2.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0739    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6123    0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6097   -0.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3745   -1.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0248   -0.6787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8388   -2.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -3.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2756   -0.9232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4112   -3.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3626   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850   -1.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7913   -0.8412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2657   -0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728   -0.1456    0.0000 C   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
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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  7 14  1  0  0  0  0
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 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
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 24 31  1  0  0  0  0
 32 31  1  6  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
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 40 41  1  0  0  0  0
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 49 48  1  6  0  0  0
  6 49  1  0  0  0  0
 33 49  1  0  0  0  0
  5 50  1  0  0  0  0
 50 51  2  0  0  0  0
  2 51  1  0  0  0  0
M  END

     RDKit          3D

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    3.1547   -0.6725   -0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0821    0.1670   -1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 57  1  0
 12 58  1  0
 13 59  1  0
 47 80  1  0
 46 79  1  0
 44 78  1  0
 43 77  1  0
 39 76  1  0
 38 75  1  0
 36 74  1  0
 35 73  1  0
 30 70  1  0
 29 69  1  0
 27 68  1  0
 26 67  1  0
M  END


  Mrv1652309102216072D          

 51 59  0  0  1  0            999 V2000
    0.4805    0.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671    1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601    1.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524   -0.0280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2015    0.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    1.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053    1.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    2.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041    1.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5554    2.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766    1.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253    0.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033   -0.1303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3278   -0.1017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7894    0.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280    1.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895    2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125    1.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1740    2.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0739    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6123    0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6097   -0.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3745   -1.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0248   -0.6787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4891   -2.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388   -2.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -3.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0740   -2.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9594   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756   -0.9232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5137   -1.2396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5299   -2.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2523   -2.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2685   -3.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623   -3.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5784   -4.5390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8398   -3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237   -2.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012   -2.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   -2.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112   -3.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726   -2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -1.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340   -0.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850   -1.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7913   -0.8412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2657   -0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728   -0.1456    0.0000 C   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
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 31  1  0  0  0  0
 32 31  1  6  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 41 48  1  0  0  0  0
 49 48  1  6  0  0  0
  6 49  1  0  0  0  0
 33 49  1  0  0  0  0
  5 50  1  0  0  0  0
 50 51  2  0  0  0  0
  2 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0301279

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H]([C@@H](C4=CC=C(O)C=C4)C4=C(O)C=C(O)C=C24)C2=CC(O)=CC(O)=C2C2=CC(O)=CC=C32)C2=CC(O)=CC(O)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C42H32O9/c43-20-5-1-18(2-6-20)34-37-29(13-24(47)16-32(37)50)41-35(19-3-7-21(44)8-4-19)38-30(14-25(48)17-33(38)51)42(41)39-26-10-9-22(45)11-27(26)36-28(40(34)39)12-23(46)15-31(36)49/h1-17,34-35,39-51H/t34-,35-,39+,40+,41-,42+/m0/s1

> <INCHI_KEY>
OAJMDVHEWRVSMZ-XHPQFOKKSA-N

> <FORMULA>
C42H32O9

> <MOLECULAR_WEIGHT>
680.709

> <EXACT_MASS>
680.20463261

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
71.47661476251078

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,9S,10R,17S,18S)-9,17-bis(4-hydroxyphenyl)heptacyclo[16.12.0.0^{2,10}.0^{3,8}.0^{11,16}.0^{19,24}.0^{25,30}]triaconta-3,5,7,11,13,15,19,21,23,25,27,29-dodecaene-5,7,13,15,21,23,27-heptol

> <JCHEM_LOGP>
7.808221601

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.222841150927156

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.755153864279961

> <JCHEM_PKA_STRONGEST_BASIC>
-5.450267719978773

> <JCHEM_POLAR_SURFACE_AREA>
182.07

> <JCHEM_REFRACTIVITY>
191.45209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,9S,10R,17S,18S)-9,17-bis(4-hydroxyphenyl)heptacyclo[16.12.0.0^{2,10}.0^{3,8}.0^{11,16}.0^{19,24}.0^{25,30}]triaconta-3,5,7,11,13,15,19,21,23,25,27,29-dodecaene-5,7,13,15,21,23,27-heptol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  O   UNK     0       0.897   1.648   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.377   1.223   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.485   2.292   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.965   1.867   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.338   0.373   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.818  -0.052   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.843   1.097   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.148   2.471   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.610   2.556   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.990   3.760   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.528   3.675   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.370   4.964   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.223   2.301   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.381   1.012   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.273  -0.243   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.812  -0.190   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.673   1.087   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.999   2.471   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.860   3.747   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.397   3.639   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.258   4.916   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.071   2.255   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.210   0.979   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.338  -1.637   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.766  -2.215   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.980  -1.267   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.980  -3.740   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.766  -4.687   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.980  -6.212   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.338  -4.110   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.124  -2.585   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.848  -1.723   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.426  -2.314   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.456  -3.854   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.804  -4.597   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.835  -6.137   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.516  -6.933   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.546  -8.473   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.168  -6.189   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.137  -4.650   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.789  -3.906   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.471  -4.702   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.501  -6.242   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.122  -3.958   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.092  -2.419   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.743  -1.675   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.410  -1.623   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.759  -2.366   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.077  -1.570   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.229  -0.697   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.749  -0.272   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   51                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   50                                                  
CONECT    6    5    7   49                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    7   15                                                  
CONECT   15   14   16   32                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   17                                                       
CONECT   24   16   25   31                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   24   32                                                  
CONECT   32   31   15   33                                                  
CONECT   33   32   34   49                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   34   41                                                  
CONECT   41   40   42   48                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   41   49                                                  
CONECT   49   48    6   33                                                  
CONECT   50    5   51                                                       
CONECT   51   50    2                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₃₂O₉

Average Mass

680.7090 Da

Monoisotopic Mass

680.20463 Da

IUPAC Name

(1S,2R,9S,10R,17S,18S)-9,17-bis(4-hydroxyphenyl)heptacyclo[16.12.0.0^{2,10}.0^{3,8}.0^{11,16}.0^{19,24}.0^{25,30}]triaconta-3,5,7,11,13,15,19,21,23,25,27,29-dodecaene-5,7,13,15,21,23,27-heptol

Traditional Name

(1S,2R,9S,10R,17S,18S)-9,17-bis(4-hydroxyphenyl)heptacyclo[16.12.0.0^{2,10}.0^{3,8}.0^{11,16}.0^{19,24}.0^{25,30}]triaconta-3,5,7,11,13,15,19,21,23,25,27,29-dodecaene-5,7,13,15,21,23,27-heptol

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H]([C@@H](C4=CC=C(O)C=C4)C4=C(O)C=C(O)C=C24)C2=CC(O)=CC(O)=C2C2=CC(O)=CC=C32)C2=CC(O)=CC(O)=C12

InChI Identifier

InChI=1S/C42H32O9/c43-20-5-1-18(2-6-20)34-37-29(13-24(47)16-32(37)50)41-35(19-3-7-21(44)8-4-19)38-30(14-25(48)17-33(38)51)42(41)39-26-10-9-22(45)11-27(26)36-28(40(34)39)12-23(46)15-31(36)49/h1-17,34-35,39-51H/t34-,35-,39+,40+,41-,42+/m0/s1

InChI Key

OAJMDVHEWRVSMZ-XHPQFOKKSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Balanocarpus heimii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Phenanthrene
2-naphthol
1-naphthol
Naphthalene
Indane
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Polyol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	7.81	ChemAxon
pKa (Strongest Acidic)	8.76	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	182.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	191.45 m³·mol⁻¹	ChemAxon
Polarizability	71.48 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162870582

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,9s,10r,17s,18s)-9,17-bis(4-hydroxyphenyl)heptacyclo[16.12.0.0²,¹⁰.0³,⁸.0¹¹,¹⁶.0¹⁹,²⁴.0²⁵,³⁰]triaconta-3,5,7,11,13,15,19,21,23,25,27,29-dodecaene-5,7,13,15,21,23,27-heptol (NP0301279)

MOL for NP0301279 ((1s,2r,9s,10r,17s,18s)-9,17-bis(4-hydroxyphenyl)heptacyclo[16.12.0.0²,¹⁰.0³,⁸.0¹¹,¹⁶.0¹⁹,²⁴.0²⁵,³⁰]triaconta-3,5,7,11,13,15,19,21,23,25,27,29-dodecaene-5,7,13,15,21,23,27-heptol)

3D MOL for NP0301279 ((1s,2r,9s,10r,17s,18s)-9,17-bis(4-hydroxyphenyl)heptacyclo[16.12.0.0²,¹⁰.0³,⁸.0¹¹,¹⁶.0¹⁹,²⁴.0²⁵,³⁰]triaconta-3,5,7,11,13,15,19,21,23,25,27,29-dodecaene-5,7,13,15,21,23,27-heptol)

3D SDF for NP0301279 ((1s,2r,9s,10r,17s,18s)-9,17-bis(4-hydroxyphenyl)heptacyclo[16.12.0.0²,¹⁰.0³,⁸.0¹¹,¹⁶.0¹⁹,²⁴.0²⁵,³⁰]triaconta-3,5,7,11,13,15,19,21,23,25,27,29-dodecaene-5,7,13,15,21,23,27-heptol)

3D-SDF for NP0301279 ((1s,2r,9s,10r,17s,18s)-9,17-bis(4-hydroxyphenyl)heptacyclo[16.12.0.0²,¹⁰.0³,⁸.0¹¹,¹⁶.0¹⁹,²⁴.0²⁵,³⁰]triaconta-3,5,7,11,13,15,19,21,23,25,27,29-dodecaene-5,7,13,15,21,23,27-heptol)

PDB for NP0301279 ((1s,2r,9s,10r,17s,18s)-9,17-bis(4-hydroxyphenyl)heptacyclo[16.12.0.0²,¹⁰.0³,⁸.0¹¹,¹⁶.0¹⁹,²⁴.0²⁵,³⁰]triaconta-3,5,7,11,13,15,19,21,23,25,27,29-dodecaene-5,7,13,15,21,23,27-heptol)

3D PDB for NP0301279 ((1s,2r,9s,10r,17s,18s)-9,17-bis(4-hydroxyphenyl)heptacyclo[16.12.0.0²,¹⁰.0³,⁸.0¹¹,¹⁶.0¹⁹,²⁴.0²⁵,³⁰]triaconta-3,5,7,11,13,15,19,21,23,25,27,29-dodecaene-5,7,13,15,21,23,27-heptol)

SMILES for NP0301279 ((1s,2r,9s,10r,17s,18s)-9,17-bis(4-hydroxyphenyl)heptacyclo[16.12.0.0²,¹⁰.0³,⁸.0¹¹,¹⁶.0¹⁹,²⁴.0²⁵,³⁰]triaconta-3,5,7,11,13,15,19,21,23,25,27,29-dodecaene-5,7,13,15,21,23,27-heptol)

INCHI for NP0301279 ((1s,2r,9s,10r,17s,18s)-9,17-bis(4-hydroxyphenyl)heptacyclo[16.12.0.0²,¹⁰.0³,⁸.0¹¹,¹⁶.0¹⁹,²⁴.0²⁵,³⁰]triaconta-3,5,7,11,13,15,19,21,23,25,27,29-dodecaene-5,7,13,15,21,23,27-heptol)

Structure for NP0301279 ((1s,2r,9s,10r,17s,18s)-9,17-bis(4-hydroxyphenyl)heptacyclo[16.12.0.0²,¹⁰.0³,⁸.0¹¹,¹⁶.0¹⁹,²⁴.0²⁵,³⁰]triaconta-3,5,7,11,13,15,19,21,23,25,27,29-dodecaene-5,7,13,15,21,23,27-heptol)

3D Structure for NP0301279 ((1s,2r,9s,10r,17s,18s)-9,17-bis(4-hydroxyphenyl)heptacyclo[16.12.0.0²,¹⁰.0³,⁸.0¹¹,¹⁶.0¹⁹,²⁴.0²⁵,³⁰]triaconta-3,5,7,11,13,15,19,21,23,25,27,29-dodecaene-5,7,13,15,21,23,27-heptol)