NP-MRD: Showing NP-Card for corchoionoside C (NP0028982)

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Record Information

Version

2.0

Created at

2021-06-19 20:43:26 UTC

Updated at

2021-06-29 23:56:04 UTC

NP-MRD ID

NP0028982

Secondary Accession Numbers

None

Natural Product Identification

Common Name

corchoionoside C

Provided By

JEOL Database JEOL Logo

Description

corchoionoside C is found in Adina racemosa, Annona muricata , Anoectochilus formosanus, Asclepias fruticosa , Asystasia gangetica L. , Asystasia intrusa, Baccharis dracunculifolia, Betula alba, Breynia rostrata, Camellia amplexicaulis, Cananga odorata, Capparis flavicans, Capparis spinosa, Catharanthus roseus , Cibotium barometz , Cladogynos orientalis, Corchorus olitorius , Derris trifoliata Lour. , Erythroxylum cuneatum, Euodia meliaefolia , Euphorbia hirta, Glochidion rubrum, Ixora undulata, Juniperus communis, Juniperus communis var.depressa , Juniperus phoenicea , Kandelia candel, Keiskea japonica, Macaranga tanarius, Mallotus furetianus, Markhamia stipulata , Mitragyna inermis , Mitragyna speciosa, Morinda citrifolia L. , Morus alba L. , Morus sp., Neolitsea konishii, Neolitsea parvigemma, Ophiorrhiza liukiuensis, Oxytropis myriophylla, Peperomia obtusifolia, Perovskia scrophularifolia, Persicaria hydropiper, Piper umbellatum, Eriobotrya japonica , Salsola collina, Salvia sylvestris, Sauropus androgynus , Sinoadina racemosa, Spermacoce laevis Roxb., Tribulus parvispinus Presl, Turpenia ternata NAKAI, Turpinia ternata, Zanthoxylum schinifolium and Ziziphus jujuba var.inermis . corchoionoside C was first documented in 2002 (Calis, I., et al.). Based on a literature review very few articles have been published on Corchoionoside C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122433D          

 57 58  0  0  0  0            999 V2000
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   -4.2619    3.1299    1.8199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1458    2.1187    2.1679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7968    0.7442    2.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1230    2.0501    0.9648 C   0  0  2  0  0  0  0  0  0  0  0  0
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 19 22  1  0  0  0  0
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 12 13  2  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192122433D          

 57 58  0  0  0  0            999 V2000
   -2.0172    1.3727   -1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8294    1.8609   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9338    2.7999    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1143    3.0648    0.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619    3.1299    1.8199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1458    2.1187    2.1679 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.1762   -1.0852   -4.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489   -0.4301   -1.9635 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6695    0.9642   -2.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079    1.9714   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378    0.3228   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    1.4438   -2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6237    2.0746   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684    4.1506    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0295    3.1315    2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6069    0.8511    3.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740    0.0443    2.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2225    0.2723    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448    1.9511    3.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877    3.6233    3.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929    2.6089    4.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    3.4611    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -0.0311    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174    2.1307    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -0.9450    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385    1.2042    2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -0.5330    2.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    0.3005    3.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785   -0.3502   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385   -2.5393   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -4.9787   -1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689   -4.7282   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344   -3.7786    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -3.1335   -2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965   -3.1156   -4.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -0.8404   -3.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -0.1230   -4.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762   -0.6971   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265    1.4351   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 17  1  0  0  0  0
  6  7  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2 10  1  0  0  0  0
 10  7  1  0  0  0  0
 10 12  1  0  0  0  0
 19 20  1  0  0  0  0
  7  8  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 22 23  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
  2  1  1  0  0  0  0
 20 21  1  0  0  0  0
  4  5  2  0  0  0  0
 14 16  1  0  0  0  0
  6  4  1  0  0  0  0
  7  9  1  0  0  0  0
 18 19  1  0  0  0  0
 10 11  1  6  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 17 16  1  0  0  0  0
 17 47  1  6  0  0  0
 22 52  1  1  0  0  0
 27 57  1  0  0  0  0
 26 56  1  1  0  0  0
 19 48  1  6  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 25 55  1  0  0  0  0
 24 54  1  6  0  0  0
 23 53  1  0  0  0  0
 21 51  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  3 31  1  0  0  0  0
 12 41  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  1  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 11 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028982

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]([H])(C(\[H])=C(/[H])[C@@]2(O[H])C(=C([H])C(=O)C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1

> <INCHI_KEY>
SWYRVCGNMNAFEK-PUVRWCMWSA-N

> <FORMULA>
C19H30O8

> <MOLECULAR_WEIGHT>
386.441

> <EXACT_MASS>
386.194067926

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.0125918929061

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E,3S)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-0.3518366106666663

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.017420338021633

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.183449896937358

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083681947405

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
97.3405

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E,3S)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 58  0  0  0  0  0  0  0  0999 V2000
   -2.0172    1.3727   -1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8294    1.8609   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209    2.1881   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9338    2.7999    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1143    3.0648    0.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619    3.1299    1.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458    2.1187    2.1679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7968    0.7442    2.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743    2.6030    3.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230    2.0501    0.9648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4845    3.3234    0.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    0.9824    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780    1.1475    1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605    0.0253    1.4287 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0730    0.2668    2.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737    0.0217    0.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -0.7106   -0.7982 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6513   -2.1080   -0.5085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587   -2.8780   -1.6246 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0793   -4.3403   -1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   -4.4317   -0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0739   -2.7150   -2.8444 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5511   -3.4099   -3.9768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159   -1.2306   -3.1884 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1762   -1.0852   -4.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489   -0.4301   -1.9635 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6695    0.9642   -2.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079    1.9714   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378    0.3228   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    1.4438   -2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6237    2.0746   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684    4.1506    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0295    3.1315    2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6069    0.8511    3.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740    0.0443    2.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2225    0.2723    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448    1.9511    3.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877    3.6233    3.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929    2.6089    4.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    3.4611    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -0.0311    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174    2.1307    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -0.9450    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385    1.2042    2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -0.5330    2.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    0.3005    3.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785   -0.3502   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385   -2.5393   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -4.9787   -1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689   -4.7282   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344   -3.7786    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -3.1335   -2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965   -3.1156   -4.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -0.8404   -3.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -0.1230   -4.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762   -0.6971   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265    1.4351   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 22  1  0
 22 24  1  0
 24 26  1  0
 26 17  1  0
  6  7  1  0
  4  3  1  0
  3  2  2  0
  2 10  1  0
 10  7  1  0
 10 12  1  0
 19 20  1  0
  7  8  1  1
 12 13  2  0
 13 14  1  0
 22 23  1  0
 14 15  1  0
 17 18  1  0
  2  1  1  0
 20 21  1  0
  4  5  2  0
 14 16  1  0
  6  4  1  0
  7  9  1  0
 18 19  1  0
 10 11  1  6
 24 25  1  0
 26 27  1  0
 17 16  1  0
 17 47  1  6
 22 52  1  1
 27 57  1  0
 26 56  1  1
 19 48  1  6
 20 49  1  0
 20 50  1  0
 25 55  1  0
 24 54  1  6
 23 53  1  0
 21 51  1  0
  6 32  1  0
  6 33  1  0
  3 31  1  0
 12 41  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 13 42  1  0
 14 43  1  1
 15 44  1  0
 15 45  1  0
 15 46  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.017   1.373  -1.548  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.829   1.861  -0.375  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.121   2.188  -0.567  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.934   2.800   0.509  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.114   3.065   0.294  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.262   3.130   1.820  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.146   2.119   2.168  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.797   0.744   2.477  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.474   2.603   3.475  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.123   2.050   0.965  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.484   3.323   0.828  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.058   0.982   1.189  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.278   1.147   1.225  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.260   0.025   1.429  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.073   0.267   2.696  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.174   0.022   0.330  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.683  -0.711  -0.798  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.651  -2.108  -0.508  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.159  -2.878  -1.625  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.079  -4.340  -1.175  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.263  -4.432  -0.004  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.074  -2.715  -2.844  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.551  -3.410  -3.977  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.216  -1.231  -3.188  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.176  -1.085  -4.246  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.649  -0.430  -1.964  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.670   0.964  -2.307  0.00  0.00           O+0
HETATM   28  H   UNK     0      -1.108   1.971  -1.665  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.738   0.323  -1.416  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.572   1.444  -2.490  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.624   2.075  -1.521  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.868   4.151   1.743  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.029   3.131   2.604  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.607   0.851   3.208  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.074   0.044   2.910  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.223   0.272   1.586  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.645   1.951   3.769  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.088   3.623   3.384  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.193   2.609   4.304  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.927   3.461   1.609  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.443  -0.031   1.300  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.717   2.131   1.074  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.758  -0.945   1.521  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.639   1.204   2.637  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.810  -0.533   2.830  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.432   0.301   3.583  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.679  -0.350  -1.051  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.139  -2.539  -1.850  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.642  -4.979  -1.948  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.069  -4.728  -0.912  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.634  -3.779   0.619  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.067  -3.134  -2.635  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.096  -3.116  -4.735  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.272  -0.840  -3.591  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.349  -0.123  -4.305  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.676  -0.697  -1.686  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.826   1.435  -1.464  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3   10    1                                                  
CONECT    3    4    2   31                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    7    4   32   33                                             
CONECT    7    6   10    8    9                                             
CONECT    8    7   34   35   36                                             
CONECT    9    7   37   38   39                                             
CONECT   10    2    7   12   11                                             
CONECT   11   10   40                                                       
CONECT   12   10   13   41                                                  
CONECT   13   12   14   42                                                  
CONECT   14   13   15   16   43                                             
CONECT   15   14   44   45   46                                             
CONECT   16   14   17                                                       
CONECT   17   26   18   16   47                                             
CONECT   18   17   19                                                       
CONECT   19   22   20   18   48                                             
CONECT   20   19   21   49   50                                             
CONECT   21   20   51                                                       
CONECT   22   19   24   23   52                                             
CONECT   23   22   53                                                       
CONECT   24   22   26   25   54                                             
CONECT   25   24   55                                                       
CONECT   26   24   17   27   56                                             
CONECT   27   26   57                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    3                                                            
CONECT   32    6                                                            
CONECT   33    6                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39    9                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   15                                                            
CONECT   47   17                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  116    0
END

RDKit          3D

57 58  0  0  0  0  0  0  0  0999 V2000
   -2.0172    1.3727   -1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8294    1.8609   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209    2.1881   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9338    2.7999    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1143    3.0648    0.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619    3.1299    1.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458    2.1187    2.1679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7968    0.7442    2.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743    2.6030    3.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230    2.0501    0.9648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4845    3.3234    0.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    0.9824    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780    1.1475    1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605    0.0253    1.4287 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0730    0.2668    2.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737    0.0217    0.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -0.7106   -0.7982 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6513   -2.1080   -0.5085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587   -2.8780   -1.6246 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0793   -4.3403   -1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   -4.4317   -0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0739   -2.7150   -2.8444 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5511   -3.4099   -3.9768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159   -1.2306   -3.1884 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1762   -1.0852   -4.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489   -0.4301   -1.9635 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6695    0.9642   -2.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079    1.9714   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378    0.3228   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    1.4438   -2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6237    2.0746   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684    4.1506    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0295    3.1315    2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6069    0.8511    3.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740    0.0443    2.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2225    0.2723    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448    1.9511    3.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877    3.6233    3.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929    2.6089    4.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    3.4611    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -0.0311    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174    2.1307    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -0.9450    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385    1.2042    2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -0.5330    2.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    0.3005    3.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785   -0.3502   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385   -2.5393   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -4.9787   -1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689   -4.7282   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344   -3.7786    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -3.1335   -2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965   -3.1156   -4.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -0.8404   -3.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -0.1230   -4.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762   -0.6971   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265    1.4351   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 22  1  0
 22 24  1  0
 24 26  1  0
 26 17  1  0
  6  7  1  0
  4  3  1  0
  3  2  2  0
  2 10  1  0
 10  7  1  0
 10 12  1  0
 19 20  1  0
  7  8  1  1
 12 13  2  0
 13 14  1  0
 22 23  1  0
 14 15  1  0
 17 18  1  0
  2  1  1  0
 20 21  1  0
  4  5  2  0
 14 16  1  0
  6  4  1  0
  7  9  1  0
 18 19  1  0
 10 11  1  6
 24 25  1  0
 26 27  1  0
 17 16  1  0
 17 47  1  6
 22 52  1  1
 27 57  1  0
 26 56  1  1
 19 48  1  6
 20 49  1  0
 20 50  1  0
 25 55  1  0
 24 54  1  6
 23 53  1  0
 21 51  1  0
  6 32  1  0
  6 33  1  0
  3 31  1  0
 12 41  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 13 42  1  0
 14 43  1  1
 15 44  1  0
 15 45  1  0
 15 46  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₃₀O₈

Average Mass

386.4410 Da

Monoisotopic Mass

386.19407 Da

IUPAC Name

(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E,3S)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one

Traditional Name

(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E,3S)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]([H])(C(\[H])=C(/[H])[C@@]2(O[H])C(=C([H])C(=O)C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1

InChI Key

SWYRVCGNMNAFEK-PUVRWCMWSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Adina racemosa	Plant	KNApSAcK
Annona muricata	Plant	KNApSAcK
Anoectochilus formosanus	LOTUS Database	35616633
Asclepias fruticosa	Plant	KNApSAcK
Asystasia gangetica L.	Plant	KNApSAcK
Asystasia intrusa	Plant	KNApSAcK
Baccharis dracunculifolia	LOTUS Database	35616633
Betula pubescens	Plant	KNApSAcK
Breynia rostrata	LOTUS Database	35616633
Camellia amplexicaulis	LOTUS Database	35616633
Cananga odorata	LOTUS Database	35616633
Capparis flavicans	Plant	KNApSAcK
Capparis spinosa	JEOL database	Calis, I., et al, Phytochemistry 59, 451 (2002)
Catharanthus roseus	Plant	KNApSAcK
Cibotium barometz	Plant	KNApSAcK
Cladogynos orientalis	Plant	KNApSAcK
Corchorus olitorius	Plant	KNApSAcK
Derris trifoliata	Plant	KNApSAcK
Erythroxylum cuneatum	Plant	KNApSAcK
Euodia meliaefolia	Plant	KNApSAcK
Euphorbia hirta	LOTUS Database	35616633
Glochidion rubrum	Plant	KNApSAcK
Ixora undulata	LOTUS Database	35616633
Juniperus communis	LOTUS Database	35616633
Juniperus communis var.depressa	Plant	KNApSAcK
Juniperus phoenicea	Plant	KNApSAcK
Kandelia candel	LOTUS Database	35616633
Keiskea japonica	LOTUS Database	35616633
Macaranga tanarius	Plant	KNApSAcK
Mallotus furetianus	Plant	KNApSAcK
Markhamia stipulata	Plant	KNApSAcK
Mitragyna inermis	Plant	KNApSAcK
Mitragyna speciosa	Plant	KNApSAcK
Morinda citrifolia L.	Plant	KNApSAcK
Morus alba	Plant	KNApSAcK
Morus sp.	Plant	KNApSAcK
Neolitsea konishii	Plant	KNApSAcK
Neolitsea parvigemma	Plant	KNApSAcK
Ophiorrhiza liukiuensis	Plant	KNApSAcK
Oxytropis myriophylla	Plant	KNApSAcK
Peperomia obtusifolia	LOTUS Database	35616633
Perovskia scrophularifolia	Plant	KNApSAcK
Persicaria hydropiper	LOTUS Database	35616633
Piper umbellatum	LOTUS Database	35616633
Rhaphiolepis bibas	Plant	KNApSAcK
Salsola collina	LOTUS Database	35616633
Salvia x sylvestris	LOTUS Database	35616633
Sauropus androgynus	Plant	KNApSAcK
Sinoadina racemosa	Plant	KNApSAcK
Spermacoce laevis Roxb.	Plant	KNApSAcK
Tribulus parvispinus Presl	Plant	KNApSAcK
Turpenia ternata NAKAI	-	KNApSAcK
Turpinia ternata	LOTUS Database	35616633
Zanthoxylum schinifolium	LOTUS Database	35616633
Ziziphus jujuba var.inermis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Cyclofarsesane sesquiterpenoid
Megastigmane sesquiterpenoid
Sesquiterpenoid
Ionone derivative
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Monosaccharide
Oxane
Tertiary alcohol
Cyclic ketone
Ketone
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aldehyde
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-0.3	ALOGPS
logP	-0.35	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.34 m³·mol⁻¹	ChemAxon
Polarizability	40.01 Å³	ChemAxon
Number of Rings	2	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8493444

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10317980

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Calis, I., et al. (2002). Calis, I., et al, Phytochemistry 59, 451 (2002). Phytochem..

Showing NP-Card for corchoionoside C (NP0028982)

MOL for NP0028982 (corchoionoside C)

3D MOL for NP0028982 (corchoionoside C)

3D SDF for NP0028982 (corchoionoside C)

3D-SDF for NP0028982 (corchoionoside C)

PDB for NP0028982 (corchoionoside C)

3D PDB for NP0028982 (corchoionoside C)

SMILES for NP0028982 (corchoionoside C)

INCHI for NP0028982 (corchoionoside C)

Structure for NP0028982 (corchoionoside C)

3D Structure for NP0028982 (corchoionoside C)