NP-MRD: Showing NP-Card for (8S,8'R,9S)-cubebin (NP0031990)

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Record Information

Version

2.0

Created at

2021-06-19 22:55:04 UTC

Updated at

2021-06-30 00:00:55 UTC

NP-MRD ID

NP0031990

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(8S,8'R,9S)-cubebin

Provided By

JEOL Database JEOL Logo

Description

(8S,8'R,9S)-cubebin is found in Abies sachalinensis, Araucaria angustifolia, Aristolochia lagesiana, Aristolochia pubescens, Aristolochia triangularis, Bauhinia tarapotensis, Betula pendula , Coptis japonica var. dissecta , Cryptomeria japonica, Cynomorium songaricum, Fagraea racemosa, Fitzroya cupressoides, Gaultheria yunnanensis, Hedyotis chrysotricha, Heritiera littoralis , Isatis indigotica , Justicia diffusa var. prostrata, Justicia flava , Justicia glauca, Justicia tranquebariensis , Larix dahurica, Larix leptolepis, Larix sibirica, Lychnophora ericoides , Melodinus morsei, Picea excelsa , Pinus massoniana, Pinus sylvestris , Piper cubeba , Piper nigrum , Reseda suffruticosa, Rubia akane , Schisandra nigra, Symplocos lancifolia, Taxus baccata , Taxus cuspidata , Taxus mairei , Tinospora smilacina , Ulmus davidiana var. japonica, Urtica dioica , Wikstroemia glabra and Zanthoxylum naranjillo. (8S,8'R,9S)-cubebin was first documented in 2006 (Pascoli, I. C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100553D          

 46 50  0  0  0  0            999 V2000
    1.8135   -1.3554   -3.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   -1.6667   -2.8304 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6446   -2.8088   -1.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -2.3571   -0.6280 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8075   -0.8329   -0.6580 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2976   -0.1751    0.6256 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2217   -0.3964    1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    0.3357    1.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    0.1364    2.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495   -0.7965    3.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -1.5138    3.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979   -1.3392    2.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224   -2.3814    4.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269   -2.1268    5.6228 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6741   -1.1213    5.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -0.5231   -1.9448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5005   -0.5503   -1.7660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2620   -0.2591   -3.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413   -1.2702   -3.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7502   -1.0216   -4.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654    0.2402   -5.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146    1.2313   -4.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048    1.0164   -3.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9666    2.4000   -5.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357    2.0290   -6.5718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2837    0.6590   -6.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -2.1097   -3.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283   -1.8947   -3.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604   -2.7537   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -2.7739   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479   -0.5170   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898    0.9062    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -0.5440    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871    1.0665    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276    0.6949    3.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -1.9216    2.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945   -3.0611    5.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -1.7991    6.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    0.4505   -2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254   -1.5140   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067    0.2068   -1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959   -2.2620   -3.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475   -1.7941   -5.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    1.8202   -3.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7133    2.6856   -6.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981    2.1792   -7.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  2  0  0  0  0
 18 23  2  0  0  0  0
 18 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16  5  1  0  0  0  0
 23 22  1  0  0  0  0
 21 22  2  0  0  0  0
 11 12  1  0  0  0  0
  8  9  2  0  0  0  0
 12  7  2  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 16  1  0  0  0  0
  6  7  1  0  0  0  0
 11 10  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 22 24  1  0  0  0  0
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 13 11  1  0  0  0  0
 26 21  1  0  0  0  0
  2  1  1  0  0  0  0
 18 19  1  0  0  0  0
 16 39  1  6  0  0  0
 21 20  1  0  0  0  0
  5 31  1  6  0  0  0
  5  6  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 12 36  1  0  0  0  0
 20 43  1  0  0  0  0
 23 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 19 42  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  2 28  1  6  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
  1 27  1  0  0  0  0
M  END

     RDKit          3D

 46 50  0  0  0  0  0  0  0  0999 V2000
    1.8135   -1.3554   -3.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   -1.6667   -2.8304 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6446   -2.8088   -1.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -2.3571   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075   -0.8329   -0.6580 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2976   -0.1751    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217   -0.3964    1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    0.3357    1.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    0.1364    2.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495   -0.7965    3.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -1.5138    3.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979   -1.3392    2.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224   -2.3814    4.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269   -2.1268    5.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741   -1.1213    5.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -0.5231   -1.9448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5005   -0.5503   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620   -0.2591   -3.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6654    0.2402   -5.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146    1.2313   -4.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048    1.0164   -3.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9666    2.4000   -5.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357    2.0290   -6.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837    0.6590   -6.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -2.1097   -3.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283   -1.8947   -3.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604   -2.7537   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -2.7739   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6871    1.0665    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276    0.6949    3.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3945   -3.0611    5.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20 19  2  0
 18 23  2  0
 18 17  1  0
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 26 21  1  0
  2  1  1  0
 18 19  1  0
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 21 20  1  0
  5 31  1  6
  5  6  1  0
  8 34  1  0
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 20 43  1  0
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 19 42  1  0
  6 32  1  0
  6 33  1  0
 17 40  1  0
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  4 29  1  0
  4 30  1  0
  2 28  1  6
 14 37  1  0
 14 38  1  0
  1 27  1  0
M  END


  Mrv1652306202100553D          

 46 50  0  0  0  0            999 V2000
    1.8135   -1.3554   -3.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   -1.6667   -2.8304 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6446   -2.8088   -1.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -2.3571   -0.6280 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8075   -0.8329   -0.6580 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2976   -0.1751    0.6256 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2217   -0.3964    1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    0.3357    1.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    0.1364    2.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495   -0.7965    3.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8979   -1.3392    2.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8269   -2.1268    5.6228 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6741   -1.1213    5.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -0.5231   -1.9448 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.7502   -1.0216   -4.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0426   -2.1097   -3.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8479   -0.5170   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898    0.9062    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7133    2.6856   -6.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 16  1  0  0  0  0
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 10 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 11  1  0  0  0  0
 26 21  1  0  0  0  0
  2  1  1  0  0  0  0
 18 19  1  0  0  0  0
 16 39  1  6  0  0  0
 21 20  1  0  0  0  0
  5 31  1  6  0  0  0
  5  6  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 12 36  1  0  0  0  0
 20 43  1  0  0  0  0
 23 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 19 42  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  2 28  1  6  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031990

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])OC([H])([H])[C@]([H])(C([H])([H])C2=C([H])C3=C(OC([H])([H])O3)C([H])=C2[H])[C@]1([H])C([H])([H])C1=C([H])C2=C(OC([H])([H])O2)C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2/t14-,15-,20-/m0/s1

> <INCHI_KEY>
DIYWRNLYKJKHAM-AVYPCKFXSA-N

> <FORMULA>
C20H20O6

> <MOLECULAR_WEIGHT>
356.374

> <EXACT_MASS>
356.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.73270297629992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4R)-3,4-bis[(2H-1,3-benzodioxol-5-yl)methyl]oxolan-2-ol

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
3.1849300903333324

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.16554771197489

> <JCHEM_PKA_STRONGEST_BASIC>
-4.038589430782182

> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

> <JCHEM_REFRACTIVITY>
91.50760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R)-3,4-bis(2H-1,3-benzodioxol-5-ylmethyl)oxolan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 50  0  0  0  0  0  0  0  0999 V2000
    1.8135   -1.3554   -3.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   -1.6667   -2.8304 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6446   -2.8088   -1.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -2.3571   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075   -0.8329   -0.6580 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2976   -0.1751    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217   -0.3964    1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    0.3357    1.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    0.1364    2.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495   -0.7965    3.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -1.5138    3.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979   -1.3392    2.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224   -2.3814    4.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269   -2.1268    5.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741   -1.1213    5.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -0.5231   -1.9448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5005   -0.5503   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620   -0.2591   -3.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413   -1.2702   -3.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7502   -1.0216   -4.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654    0.2402   -5.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146    1.2313   -4.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048    1.0164   -3.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9666    2.4000   -5.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357    2.0290   -6.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837    0.6590   -6.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -2.1097   -3.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283   -1.8947   -3.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604   -2.7537   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -2.7739   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479   -0.5170   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898    0.9062    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -0.5440    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871    1.0665    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276    0.6949    3.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -1.9216    2.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945   -3.0611    5.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -1.7991    6.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    0.4505   -2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254   -1.5140   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067    0.2068   -1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959   -2.2620   -3.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475   -1.7941   -5.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    1.8202   -3.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7133    2.6856   -6.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981    2.1792   -7.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  2  0
 18 23  2  0
 18 17  1  0
 16 17  1  0
 16  5  1  0
 23 22  1  0
 21 22  2  0
 11 12  1  0
  8  9  2  0
 12  7  2  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2 16  1  0
  6  7  1  0
 11 10  2  0
  7  8  1  0
  9 10  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 10 15  1  0
 15 14  1  0
 14 13  1  0
 13 11  1  0
 26 21  1  0
  2  1  1  0
 18 19  1  0
 16 39  1  6
 21 20  1  0
  5 31  1  6
  5  6  1  0
  8 34  1  0
  9 35  1  0
 12 36  1  0
 20 43  1  0
 23 44  1  0
 25 45  1  0
 25 46  1  0
 19 42  1  0
  6 32  1  0
  6 33  1  0
 17 40  1  0
 17 41  1  0
  4 29  1  0
  4 30  1  0
  2 28  1  6
 14 37  1  0
 14 38  1  0
  1 27  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  O   UNK     0       1.813  -1.355  -3.329  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.523  -1.667  -2.830  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.645  -2.809  -1.984  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.787  -2.357  -0.628  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.808  -0.833  -0.658  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.298  -0.175   0.626  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.222  -0.396   1.801  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.427   0.336   1.904  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.302   0.136   2.976  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.950  -0.797   3.926  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.781  -1.514   3.835  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.898  -1.339   2.790  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.622  -2.381   4.870  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.827  -2.127   5.623  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.674  -1.121   5.029  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.030  -0.523  -1.945  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.500  -0.550  -1.766  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.262  -0.259  -3.040  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.041  -1.270  -3.648  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.750  -1.022  -4.828  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.665   0.240  -5.373  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.915   1.231  -4.788  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.205   1.016  -3.625  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.967   2.400  -5.481  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.836   2.029  -6.572  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.284   0.659  -6.509  0.00  0.00           O+0
HETATM   27  H   UNK     0       2.043  -2.110  -3.897  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.128  -1.895  -3.678  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.060  -2.754  -0.059  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.708  -2.774  -0.209  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.848  -0.517  -0.824  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.190   0.906   0.471  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.703  -0.544   0.883  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.687   1.067   1.139  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.228   0.695   3.058  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.016  -1.922   2.747  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.394  -3.061   5.702  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.547  -1.799   6.631  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.342   0.451  -2.342  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.825  -1.514  -1.354  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.807   0.207  -1.033  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.096  -2.262  -3.202  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.348  -1.794  -5.299  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.624   1.820  -3.185  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.713   2.686  -6.559  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.298   2.179  -7.515  0.00  0.00           H+0
CONECT    1    2   27                                                       
CONECT    2    3   16    1   28                                             
CONECT    3    4    2                                                       
CONECT    4    5    3   29   30                                             
CONECT    5   16    4   31    6                                             
CONECT    6    7    5   32   33                                             
CONECT    7   12    6    8                                                  
CONECT    8    9    7   34                                                  
CONECT    9    8   10   35                                                  
CONECT   10   11    9   15                                                  
CONECT   11   12   10   13                                                  
CONECT   12   11    7   36                                                  
CONECT   13   14   11                                                       
CONECT   14   15   13   37   38                                             
CONECT   15   10   14                                                       
CONECT   16   17    5    2   39                                             
CONECT   17   18   16   40   41                                             
CONECT   18   23   17   19                                                  
CONECT   19   20   18   42                                                  
CONECT   20   19   21   43                                                  
CONECT   21   22   26   20                                                  
CONECT   22   23   21   24                                                  
CONECT   23   18   22   44                                                  
CONECT   24   22   25                                                       
CONECT   25   24   26   45   46                                             
CONECT   26   25   21                                                       
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    6                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36   12                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   17                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   23                                                            
CONECT   45   25                                                            
CONECT   46   25                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

RDKit          3D

46 50  0  0  0  0  0  0  0  0999 V2000
    1.8135   -1.3554   -3.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   -1.6667   -2.8304 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6446   -2.8088   -1.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -2.3571   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075   -0.8329   -0.6580 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2976   -0.1751    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217   -0.3964    1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    0.3357    1.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    0.1364    2.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495   -0.7965    3.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -1.5138    3.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979   -1.3392    2.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224   -2.3814    4.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269   -2.1268    5.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741   -1.1213    5.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -0.5231   -1.9448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5005   -0.5503   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620   -0.2591   -3.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413   -1.2702   -3.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7502   -1.0216   -4.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654    0.2402   -5.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146    1.2313   -4.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048    1.0164   -3.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9666    2.4000   -5.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357    2.0290   -6.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837    0.6590   -6.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -2.1097   -3.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283   -1.8947   -3.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604   -2.7537   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -2.7739   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479   -0.5170   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898    0.9062    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -0.5440    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871    1.0665    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276    0.6949    3.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -1.9216    2.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945   -3.0611    5.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -1.7991    6.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    0.4505   -2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254   -1.5140   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067    0.2068   -1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959   -2.2620   -3.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475   -1.7941   -5.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    1.8202   -3.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7133    2.6856   -6.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981    2.1792   -7.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  2  0
 18 23  2  0
 18 17  1  0
 16 17  1  0
 16  5  1  0
 23 22  1  0
 21 22  2  0
 11 12  1  0
  8  9  2  0
 12  7  2  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2 16  1  0
  6  7  1  0
 11 10  2  0
  7  8  1  0
  9 10  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 10 15  1  0
 15 14  1  0
 14 13  1  0
 13 11  1  0
 26 21  1  0
  2  1  1  0
 18 19  1  0
 16 39  1  6
 21 20  1  0
  5 31  1  6
  5  6  1  0
  8 34  1  0
  9 35  1  0
 12 36  1  0
 20 43  1  0
 23 44  1  0
 25 45  1  0
 25 46  1  0
 19 42  1  0
  6 32  1  0
  6 33  1  0
 17 40  1  0
 17 41  1  0
  4 29  1  0
  4 30  1  0
  2 28  1  6
 14 37  1  0
 14 38  1  0
  1 27  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₆

Average Mass

356.3740 Da

Monoisotopic Mass

356.12599 Da

IUPAC Name

(2S,3S,4R)-3,4-bis[(2H-1,3-benzodioxol-5-yl)methyl]oxolan-2-ol

Traditional Name

(2S,3S,4R)-3,4-bis(2H-1,3-benzodioxol-5-ylmethyl)oxolan-2-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])OC([H])([H])[C@]([H])(C([H])([H])C2=C([H])C3=C(OC([H])([H])O3)C([H])=C2[H])[C@]1([H])C([H])([H])C1=C([H])C2=C(OC([H])([H])O2)C([H])=C1[H]

InChI Identifier

InChI=1S/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2/t14-,15-,20-/m0/s1

InChI Key

DIYWRNLYKJKHAM-AVYPCKFXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Abies sachalinensis	Plant	KNApSAcK
Araucaria angustifolia	Plant	KNApSAcK
Aristolochia lagesiana	JEOL database	Pascoli, I. C., et al, Phytochemistry 67, 735 (2006)
Aristolochia pubescens	JEOL database	Pascoli, I. C., et al, Phytochemistry 67, 735 (2006)
Aristolochia triangularis	Plant	KNApSAcK
Bauhinia tarapotensis	Plant	KNApSAcK
Betula pendula	Plant	KNApSAcK
Coptis japonica var. dissecta	Plant	KNApSAcK
Cryptomeria japonica	Plant	KNApSAcK
Cynomorium songaricum	Plant	KNApSAcK
Fagraea racemosa	Plant	KNApSAcK
Fitzroya cupressoides	Plant	KNApSAcK
Gaultheria yunnanensis	Plant	KNApSAcK
Hedyotis chrysotricha	Plant	KNApSAcK
Heritiera littoralis	Plant	KNApSAcK
Isatis tinctoria	Plant	KNApSAcK
Justicia diffusa var. prostrata	Plant	KNApSAcK
Justicia flava	Plant	KNApSAcK
Justicia glauca	Plant	KNApSAcK
Justicia tranquebariensis	Plant	KNApSAcK
Larix dahurica	Plant	KNApSAcK
Larix leptolepis	Plant	KNApSAcK
Larix sibirica	Plant	KNApSAcK
Lychnophora ericoides	Plant	KNApSAcK
Melodinus morsei	Plant	KNApSAcK
Picea abies	Plant	KNApSAcK
Pinus massoniana	Plant	KNApSAcK
Pinus sylvestris	Plant	KNApSAcK
Piper cubeba	Plant	KNApSAcK
Piper nigrum L.	Plant	KNApSAcK
Reseda suffruticosa	Plant	KNApSAcK
Rubia akane	Plant	KNApSAcK
Schisandra nigra	Plant	KNApSAcK
Symplocos lancifolia	Plant	KNApSAcK
Taxus baccata	Plant	KNApSAcK
Taxus cuspidata	Plant	KNApSAcK
Taxus mairei	Plant	KNApSAcK
Tinospora smilacina	Plant	KNApSAcK
Ulmus davidiana var. japonica	Plant	KNApSAcK
Urtica dioica	Plant	KNApSAcK
Wikstroemia glabra	Plant	KNApSAcK
Zanthoxylum naranjillo	Plant	KNApSAcK

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	2.54	ALOGPS
logP	3.18	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.51 m³·mol⁻¹	ChemAxon
Polarizability	37.73 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Pascoli, I. C., et al. (2006). Pascoli, I. C., et al, Phytochemistry 67, 735 (2006). Phytochem..

Showing NP-Card for (8S,8'R,9S)-cubebin (NP0031990)

MOL for NP0031990 ((8S,8'R,9S)-cubebin)

3D MOL for NP0031990 ((8S,8'R,9S)-cubebin)

3D SDF for NP0031990 ((8S,8'R,9S)-cubebin)

3D-SDF for NP0031990 ((8S,8'R,9S)-cubebin)

PDB for NP0031990 ((8S,8'R,9S)-cubebin)

3D PDB for NP0031990 ((8S,8'R,9S)-cubebin)

SMILES for NP0031990 ((8S,8'R,9S)-cubebin)

INCHI for NP0031990 ((8S,8'R,9S)-cubebin)

Structure for NP0031990 ((8S,8'R,9S)-cubebin)

3D Structure for NP0031990 ((8S,8'R,9S)-cubebin)