NP-MRD: Showing NP-Card for rel-(5aS,10bR)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+ (NP0037663)

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Record Information

Version

2.0

Created at

2021-06-20 20:32:13 UTC

Updated at

2021-06-30 00:09:59 UTC

NP-MRD ID

NP0037663

Secondary Accession Numbers

None

Natural Product Identification

Common Name

rel-(5aS,10bR)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+

Provided By

JEOL Database JEOL Logo

Description

rel-(5aS,10bR)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+ is found in Kaempferia parviflora. rel-(5aS,10bR)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+ was first documented in 2008 (Azuma, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122323D          

 76 81  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
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    0.8154   -1.8615    3.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
 43 20  1  0
 33 34  1  0
  5  6  1  0
  6  7  2  0
 31 33  1  0
  7  8  1  0
 15 14  2  0
  8  3  2  0
 33 35  1  0
  3  4  1  0
  4  5  2  0
 14 12  1  0
 15 16  1  0
 12 11  2  0
 12 13  1  0
 35 27  1  0
 43 44  2  0
 18 17  2  0
  3  2  1  0
 17 15  1  0
  8  9  1  0
 18 11  1  0
  2  1  1  0
 27 28  1  0
 20 21  1  6
 28 29  1  0
 10 51  1  1
 29 31  1  0
 11 10  1  0
 20 19  1  0
 19 18  1  0
 20 10  1  0
 27 26  1  0
 10  6  1  0
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 37 39  1  0
 39 41  1  0
 41 22  1  0
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 23 24  1  0
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 29 30  1  0
 35 36  1  0
 37 38  1  0
 24 25  1  0
 36 70  1  0
 32 66  1  0
 31 65  1  6
 27 60  1  6
 30 62  1  0
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 30 64  1  0
 29 61  1  1
 35 69  1  1
 33 67  1  1
 34 68  1  0
 14 53  1  0
 17 55  1  0
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 16 54  1  0
 13 52  1  0
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  1 45  1  0
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 38 72  1  0
 37 71  1  6
 22 56  1  1
 25 58  1  0
 25 59  1  0
 24 57  1  1
 41 75  1  6
 42 76  1  0
 39 73  1  1
 40 74  1  0
M  END


  Mrv1652306202122323D          

 76 81  0  0  0  0            999 V2000
   -1.7194   -6.5043    4.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046   -6.1727    3.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063   -4.8469    3.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -3.8013    3.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235   -2.5305    3.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522   -2.2547    2.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9934   -3.2820    1.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7522   -4.5708    2.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4828   -5.5972    1.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584   -0.7811    2.1439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5702    0.1118    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222    0.0897   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2105   -0.9935   -0.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4814    1.2104   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079    2.3455   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335    3.4091   -1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620    2.3928    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051    1.2603    1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058    1.1243    2.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156   -0.2845    2.4889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9078   -0.7472    1.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073   -0.2613    1.8338 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8059    0.6581    0.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390    1.1665    1.0070 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4307    2.2272   -0.0648 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7329    3.4361    0.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960    4.4754   -0.6625 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3571    4.2487   -1.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    4.1540   -1.8236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6035    3.8472   -3.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    5.4577   -1.2722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0848    5.3478   -1.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    5.8417    0.0462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4547    7.1531    0.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    5.8292   -0.0936 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9117    6.9233   -0.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476    0.0150    0.9271 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4844    0.4744    1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091   -1.0210    1.9963 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7044   -2.1378    1.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591   -1.4822    1.8785 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1019   -2.3838    2.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399   -1.2659    3.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838   -1.1168    4.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442   -7.5888    4.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -6.2366    4.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444   -6.0353    5.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264   -3.9411    4.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7521   -3.1101    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655   -6.4022    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675   -0.4453    2.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7152   -0.8486   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1363    1.2367   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816    4.1033   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666    3.2631    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213    0.2598    2.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876    1.6547    1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    2.4511   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    1.8782   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0731    4.5408   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397    3.3080   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    3.7358   -3.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1578    2.9210   -3.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    4.6388   -3.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361    6.2686   -1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    6.1699   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126    5.1607    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    7.7786    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    6.0214    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822    6.5641   -1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -0.4552   -0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -0.3396    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998   -0.6125    2.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899   -2.8653    2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -2.0799    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -1.8615    3.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
 43 20  1  0  0  0  0
 33 34  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
 31 33  1  0  0  0  0
  7  8  1  0  0  0  0
 15 14  2  0  0  0  0
  8  3  2  0  0  0  0
 33 35  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 14 12  1  0  0  0  0
 15 16  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 35 27  1  0  0  0  0
 43 44  2  0  0  0  0
 18 17  2  0  0  0  0
  3  2  1  0  0  0  0
 17 15  1  0  0  0  0
  8  9  1  0  0  0  0
 18 11  1  0  0  0  0
  2  1  1  0  0  0  0
 27 28  1  0  0  0  0
 20 21  1  6  0  0  0
 28 29  1  0  0  0  0
 10 51  1  1  0  0  0
 29 31  1  0  0  0  0
 11 10  1  0  0  0  0
 20 19  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 27 26  1  0  0  0  0
 10  6  1  0  0  0  0
  5 43  1  0  0  0  0
 37 39  1  0  0  0  0
 39 41  1  0  0  0  0
 41 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 31 32  1  0  0  0  0
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 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 24 25  1  0  0  0  0
 36 70  1  0  0  0  0
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 31 65  1  6  0  0  0
 27 60  1  6  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 29 61  1  1  0  0  0
 35 69  1  1  0  0  0
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 34 68  1  0  0  0  0
 14 53  1  0  0  0  0
 17 55  1  0  0  0  0
  7 49  1  0  0  0  0
  4 48  1  0  0  0  0
 16 54  1  0  0  0  0
 13 52  1  0  0  0  0
  9 50  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
 38 72  1  0  0  0  0
 37 71  1  6  0  0  0
 22 56  1  1  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 24 57  1  1  0  0  0
 41 75  1  6  0  0  0
 42 76  1  0  0  0  0
 39 73  1  1  0  0  0
 40 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037663

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(O[C@@]3(O[C@]4([H])O[C@]([H])(C([H])([H])O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]5([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C(=O)C4=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C4[C@]23[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O16/c1-8-19(32)21(34)23(36)26(41-8)40-7-16-20(33)22(35)24(37)27(42-16)44-28-18(17-13(31)3-9(29)4-15(17)43-28)10-5-12(30)14(39-2)6-11(10)25(28)38/h3-6,8,16,18-24,26-27,29-37H,7H2,1-2H3/t8-,16-,18-,19-,20-,21+,22+,23+,24-,26+,27+,28+/m1/s1

> <INCHI_KEY>
DXOKOFWCEQXYQM-IOUVGGEQSA-N

> <FORMULA>
C28H32O16

> <MOLECULAR_WEIGHT>
624.548

> <EXACT_MASS>
624.16903495

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
60.64592627037656

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S)-3,5,14-trihydroxy-13-methoxy-9-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-8-oxatetracyclo[7.7.0.0^{2,7}.0^{11,16}]hexadeca-2,4,6,11,13,15-hexaen-10-one

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-0.8898014276666668

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.01701747044317

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.927670698212799

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486709056009383

> <JCHEM_POLAR_SURFACE_AREA>
254.51999999999995

> <JCHEM_REFRACTIVITY>
141.27280000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S)-3,5,14-trihydroxy-13-methoxy-9-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-8-oxatetracyclo[7.7.0.0^{2,7}.0^{11,16}]hexadeca-2,4,6,11,13,15-hexaen-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
   -1.7194   -6.5043    4.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046   -6.1727    3.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063   -4.8469    3.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -3.8013    3.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235   -2.5305    3.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522   -2.2547    2.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9934   -3.2820    1.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7522   -4.5708    2.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4828   -5.5972    1.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584   -0.7811    2.1439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5702    0.1118    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222    0.0897   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2105   -0.9935   -0.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4814    1.2104   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079    2.3455   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335    3.4091   -1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620    2.3928    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051    1.2603    1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058    1.1243    2.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9078   -0.7472    1.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073   -0.2613    1.8338 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8059    0.6581    0.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390    1.1665    1.0070 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4307    2.2272   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    3.4361    0.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960    4.4754   -0.6625 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3571    4.2487   -1.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    4.1540   -1.8236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6035    3.8472   -3.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    5.4577   -1.2722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0848    5.3478   -1.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    5.8417    0.0462 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.5321    5.8292   -0.0936 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9117    6.9233   -0.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4844    0.4744    1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091   -1.0210    1.9963 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7044   -2.1378    1.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591   -1.4822    1.8785 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1019   -2.3838    2.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399   -1.2659    3.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838   -1.1168    4.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442   -7.5888    4.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -6.2366    4.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444   -6.0353    5.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264   -3.9411    4.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7521   -3.1101    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655   -6.4022    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675   -0.4453    2.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7152   -0.8486   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1363    1.2367   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816    4.1033   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666    3.2631    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213    0.2598    2.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876    1.6547    1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    2.4511   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    1.8782   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0731    4.5408   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397    3.3080   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    3.7358   -3.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1578    2.9210   -3.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    4.6388   -3.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361    6.2686   -1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    6.1699   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126    5.1607    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    7.7786    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    6.0214    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822    6.5641   -1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -0.4552   -0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -0.3396    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998   -0.6125    2.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899   -2.8653    2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -2.0799    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -1.8615    3.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
 43 20  1  0
 33 34  1  0
  5  6  1  0
  6  7  2  0
 31 33  1  0
  7  8  1  0
 15 14  2  0
  8  3  2  0
 33 35  1  0
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 14 12  1  0
 15 16  1  0
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  8  9  1  0
 18 11  1  0
  2  1  1  0
 27 28  1  0
 20 21  1  6
 28 29  1  0
 10 51  1  1
 29 31  1  0
 11 10  1  0
 20 19  1  0
 19 18  1  0
 20 10  1  0
 27 26  1  0
 10  6  1  0
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 37 39  1  0
 39 41  1  0
 41 22  1  0
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 29 30  1  0
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 24 25  1  0
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 32 66  1  0
 31 65  1  6
 27 60  1  6
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 14 53  1  0
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  7 49  1  0
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 13 52  1  0
  9 50  1  0
  1 45  1  0
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 37 71  1  6
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 39 73  1  1
 40 74  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.719  -6.504   4.550  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.705  -6.173   3.577  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.806  -4.847   3.236  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.076  -3.801   3.797  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.324  -2.531   3.306  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.252  -2.255   2.286  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.993  -3.282   1.742  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.752  -4.571   2.220  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.483  -5.597   1.680  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.358  -0.781   2.144  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.570   0.112   0.996  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.422   0.090  -0.082  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.210  -0.994  -0.300  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.481   1.210  -0.910  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.708   2.345  -0.618  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.833   3.409  -1.465  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.862   2.393   0.488  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.805   1.260   1.271  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.006   1.124   2.407  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.916  -0.285   2.489  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.908  -0.747   1.528  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.407  -0.261   1.834  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.806   0.658   0.814  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.139   1.167   1.007  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.431   2.227  -0.065  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.733   3.436   0.273  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.996   4.475  -0.663  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.357   4.249  -1.926  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.074   4.154  -1.824  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.604   3.847  -3.220  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.672   5.458  -1.272  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.085   5.348  -1.040  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.010   5.842   0.046  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.455   7.153   0.417  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.532   5.829  -0.094  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.912   6.923  -0.955  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.148   0.015   0.927  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.484   0.474   1.143  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.809  -1.021   1.996  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.704  -2.138   1.864  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.359  -1.482   1.879  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.102  -2.384   2.973  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.640  -1.266   3.649  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.884  -1.117   4.595  0.00  0.00           O+0
HETATM   45  H   UNK     0      -1.744  -7.589   4.693  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.716  -6.237   4.203  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.944  -6.035   5.513  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.326  -3.941   4.565  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.752  -3.110   0.987  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.165  -6.402   2.134  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.067  -0.445   2.920  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.715  -0.849  -1.119  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.136   1.237  -1.775  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.182   4.103  -1.220  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.267   3.263   0.729  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.421   0.260   2.800  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.188   1.655   1.990  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.502   2.451  -0.106  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.091   1.878  -1.046  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.073   4.541  -0.859  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.340   3.308  -1.179  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.691   3.736  -3.228  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.158   2.921  -3.600  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.327   4.639  -3.926  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.536   6.269  -1.999  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.311   6.170  -0.551  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.313   5.161   0.843  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.204   7.779   0.047  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.988   6.021   0.884  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.982   6.564  -1.862  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.119  -0.455  -0.064  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.017  -0.340   1.262  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.000  -0.613   2.997  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.290  -2.865   2.372  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.238  -2.080   0.967  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.815  -1.861   3.751  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    3    1                                                       
CONECT    3    8    4    2                                                  
CONECT    4    3    5   48                                                  
CONECT    5    6    4   43                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8   49                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   50                                                       
CONECT   10   51   11   20    6                                             
CONECT   11   12   18   10                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12   52                                                       
CONECT   14   15   12   53                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   54                                                       
CONECT   17   18   15   55                                                  
CONECT   18   17   11   19                                                  
CONECT   19   20   18                                                       
CONECT   20   43   21   19   10                                             
CONECT   21   20   22                                                       
CONECT   22   41   23   21   56                                             
CONECT   23   22   24                                                       
CONECT   24   23   37   25   57                                             
CONECT   25   26   24   58   59                                             
CONECT   26   27   25                                                       
CONECT   27   35   28   26   60                                             
CONECT   28   27   29                                                       
CONECT   29   28   31   30   61                                             
CONECT   30   29   62   63   64                                             
CONECT   31   33   29   32   65                                             
CONECT   32   31   66                                                       
CONECT   33   34   31   35   67                                             
CONECT   34   33   68                                                       
CONECT   35   33   27   36   69                                             
CONECT   36   35   70                                                       
CONECT   37   39   24   38   71                                             
CONECT   38   37   72                                                       
CONECT   39   37   41   40   73                                             
CONECT   40   39   74                                                       
CONECT   41   39   22   42   75                                             
CONECT   42   41   76                                                       
CONECT   43   20   44    5                                                  
CONECT   44   43                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    4                                                            
CONECT   49    7                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   22                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   27                                                            
CONECT   61   29                                                            
CONECT   62   30                                                            
CONECT   63   30                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
CONECT   67   33                                                            
CONECT   68   34                                                            
CONECT   69   35                                                            
CONECT   70   36                                                            
CONECT   71   37                                                            
CONECT   72   38                                                            
CONECT   73   39                                                            
CONECT   74   40                                                            
CONECT   75   41                                                            
CONECT   76   42                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  162    0
END

RDKit          3D

76 81  0  0  0  0  0  0  0  0999 V2000
   -1.7194   -6.5043    4.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046   -6.1727    3.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063   -4.8469    3.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -3.8013    3.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235   -2.5305    3.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522   -2.2547    2.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9934   -3.2820    1.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7522   -4.5708    2.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4828   -5.5972    1.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584   -0.7811    2.1439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5702    0.1118    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222    0.0897   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2105   -0.9935   -0.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4814    1.2104   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079    2.3455   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335    3.4091   -1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620    2.3928    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051    1.2603    1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058    1.1243    2.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156   -0.2845    2.4889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9078   -0.7472    1.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073   -0.2613    1.8338 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8059    0.6581    0.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390    1.1665    1.0070 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4307    2.2272   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    3.4361    0.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960    4.4754   -0.6625 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3571    4.2487   -1.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    4.1540   -1.8236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6035    3.8472   -3.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    5.4577   -1.2722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0848    5.3478   -1.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7521   -3.1101    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655   -6.4022    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675   -0.4453    2.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7152   -0.8486   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1363    1.2367   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2666    3.2631    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3126    5.1607    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    7.7786    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9998   -0.6125    2.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899   -2.8653    2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -2.0799    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -1.8615    3.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂O₁₆

Average Mass

624.5480 Da

Monoisotopic Mass

624.16903 Da

IUPAC Name

(1R,9S)-3,5,14-trihydroxy-13-methoxy-9-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-8-oxatetracyclo[7.7.0.0^{2,7}.0^{11,16}]hexadeca-2,4,6,11,13,15-hexaen-10-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(O[C@@]3(O[C@]4([H])O[C@]([H])(C([H])([H])O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]5([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C(=O)C4=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C4[C@]23[H])=C1[H]

InChI Identifier

InChI=1S/C28H32O16/c1-8-19(32)21(34)23(36)26(41-8)40-7-16-20(33)22(35)24(37)27(42-16)44-28-18(17-13(31)3-9(29)4-15(17)43-28)10-5-12(30)14(39-2)6-11(10)25(28)38/h3-6,8,16,18-24,26-27,29-37H,7H2,1-2H3/t8-,16-,18-,19-,20-,21+,22+,23+,24-,26+,27+,28+/m1/s1

InChI Key

DXOKOFWCEQXYQM-IOUVGGEQSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kaempferia parviflora	JEOL database	Azuma, T., et al, Phytochem. 69, 2743 (2008)

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	-0.14	ALOGPS
logP	-0.89	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	7.93	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	254.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	141.27 m³·mol⁻¹	ChemAxon
Polarizability	60.65 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

Not Available

References

General References

Azuma, T., et al. (2008). Azuma, T., et al, Phytochem. 69, 2743 (2008). Phytochem..

Showing NP-Card for rel-(5aS,10bR)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+ (NP0037663)

MOL for NP0037663 (rel-(5aS,10bR)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+)

3D MOL for NP0037663 (rel-(5aS,10bR)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+)

3D SDF for NP0037663 (rel-(5aS,10bR)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+)

3D-SDF for NP0037663 (rel-(5aS,10bR)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+)

PDB for NP0037663 (rel-(5aS,10bR)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+)

3D PDB for NP0037663 (rel-(5aS,10bR)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+)

SMILES for NP0037663 (rel-(5aS,10bR)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+)

INCHI for NP0037663 (rel-(5aS,10bR)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+)

Structure for NP0037663 (rel-(5aS,10bR)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+)

3D Structure for NP0037663 (rel-(5aS,10bR)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+)