NP-MRD: Showing NP-Card for lanceocrepidiaside C (NP0031063)

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Record Information

Version

2.0

Created at

2021-06-19 22:15:06 UTC

Updated at

2021-06-29 23:59:25 UTC

NP-MRD ID

NP0031063

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lanceocrepidiaside C

Provided By

JEOL Database JEOL Logo

Description

lanceocrepidiaside C is found in Crepidiastrum lanceolatum and Crepidiastrum lanceolatum NAKAI. lanceocrepidiaside C was first documented in 2005 (Takeda, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100153D          

 74 78  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 16 17  2  0
 34 35  1  0
 17 19  1  0
 19 20  2  0
 24 26  1  0
 17 18  1  0
 40  2  1  0
 31 32  1  0
 29 28  1  0
 29 63  1  6
 34 68  1  1
 35 69  1  0
 36 70  1  6
 37 71  1  0
 38 72  1  1
 39 73  1  0
 32 65  1  0
 32 66  1  0
 31 64  1  6
 33 67  1  0
  9 45  1  0
  9 46  1  0
 22 55  1  0
 22 56  1  0
 21 54  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  1
 25 57  1  0
 25 58  1  0
 25 59  1  0
 40 74  1  6
  6 43  1  1
  1 41  1  0
  1 42  1  0
 13 47  1  0
 13 48  1  0
 20 53  1  0
 15 49  1  0
 16 50  1  0
 19 52  1  0
 18 51  1  0
M  END


  Mrv1652306202100153D          

 74 78  0  0  0  0            999 V2000
   -0.0194   -2.7041    0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -2.3718    1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461   -2.4299    2.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399   -3.0413    3.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -1.7135    2.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556   -0.9550    1.3370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5411   -0.5908    1.1345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1176    0.2758    2.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221   -0.0030    3.7076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6660    0.5755    4.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2870    0.3420    5.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585   -0.2695    6.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855    1.0343    5.6863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9101    0.9363    4.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    1.9279    3.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314    1.8371    2.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011    0.7528    2.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020    0.6254    1.7772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -0.2427    3.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0320   -0.1557    4.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8209    1.3105    1.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7915    1.3609    0.2869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8706    0.2258   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4429    0.0479   -1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8771    0.9398   -2.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394   -1.0740   -1.8284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2091   -1.2042   -1.0655 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3540   -2.0252   -1.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4825   -1.2414   -2.7155 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4647   -0.5597   -1.8980 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743    0.2528   -2.6628 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2808    0.9629   -1.6507 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4656    1.5877   -0.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   -0.6008   -3.6466 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0038    0.2205   -4.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316   -1.4185   -4.5272 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0050   -2.3108   -5.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384   -2.2048   -3.6729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6896   -2.8759   -4.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419   -1.8833    0.2892 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3613   -2.6700   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771   -3.0267    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0347    1.3505    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -1.0913    3.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253   -0.9527    5.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3268    2.0517    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8002    1.2143   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3976    2.3303   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054    1.4419   -2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5909    1.7141   -2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3569    0.3407   -3.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3123   -0.9484   -2.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0974   -2.0198   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549   -0.2169   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -0.5211   -3.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885    1.0178   -3.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    1.7282   -2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    0.2474   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564    0.9301   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454   -1.2849   -3.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594   -0.3795   -5.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   -0.7615   -5.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -2.9151   -5.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650   -2.9870   -3.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -3.3166   -3.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -2.7655    0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0  0  0  0
 26 27  1  0  0  0  0
 40 27  1  0  0  0  0
 38 39  1  0  0  0  0
 24 25  1  0  0  0  0
 40  6  1  0  0  0  0
 32 33  1  0  0  0  0
 29 38  1  0  0  0  0
  8  7  1  0  0  0  0
  6  5  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  1  0  0  0  0
 38 36  1  0  0  0  0
  3  4  2  0  0  0  0
  8  9  1  0  0  0  0
 27 28  1  0  0  0  0
 36 34  1  0  0  0  0
  2  1  2  3  0  0  0
 34 31  1  0  0  0  0
  7 44  1  6  0  0  0
 23 22  1  0  0  0  0
  9 10  1  0  0  0  0
 22 21  1  0  0  0  0
 10 11  1  0  0  0  0
 21  8  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 31 30  1  0  0  0  0
 11 12  2  0  0  0  0
 30 29  1  0  0  0  0
  7 23  1  0  0  0  0
 20 14  1  0  0  0  0
 14 15  2  0  0  0  0
 23 24  2  0  0  0  0
 15 16  1  0  0  0  0
  7  6  1  0  0  0  0
 16 17  2  0  0  0  0
 34 35  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 24 26  1  0  0  0  0
 17 18  1  0  0  0  0
 40  2  1  0  0  0  0
 31 32  1  0  0  0  0
 29 28  1  0  0  0  0
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 34 68  1  1  0  0  0
 35 69  1  0  0  0  0
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 39 73  1  0  0  0  0
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 32 66  1  0  0  0  0
 31 64  1  6  0  0  0
 33 67  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
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 26 60  1  0  0  0  0
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 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 40 74  1  6  0  0  0
  6 43  1  1  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 20 53  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 19 52  1  0  0  0  0
 18 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031063

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C(=O)OC([H])([H])C1=C([H])C([H])([H])C2=C(C([H])([H])[H])C([H])([H])[C@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@@]3([H])C(=C([H])[H])C(=O)O[C@]3([H])[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O11/c1-13-9-19(38-29-26(35)25(34)24(33)20(11-30)39-29)22-14(2)28(36)40-27(22)23-16(5-8-18(13)23)12-37-21(32)10-15-3-6-17(31)7-4-15/h3-7,19-20,22-27,29-31,33-35H,2,8-12H2,1H3/t19-,20-,22+,23-,24-,25+,26-,27-,29-/m0/s1

> <INCHI_KEY>
KUKRGJUOYPWVJA-FTYMLHITSA-N

> <FORMULA>
C29H34O11

> <MOLECULAR_WEIGHT>
558.58

> <EXACT_MASS>
558.210111915

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
56.045528783743066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3aR,4S,9aR,9bR)-6-methyl-3-methylidene-2-oxo-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
0.4908613580000006

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.211282384815954

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.49558571830769

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083545501515

> <JCHEM_POLAR_SURFACE_AREA>
172.20999999999998

> <JCHEM_REFRACTIVITY>
139.46280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3aR,4S,9aR,9bR)-6-methyl-3-methylidene-2-oxo-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-9-yl]methyl (4-hydroxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 78  0  0  0  0  0  0  0  0999 V2000
   -0.0194   -2.7041    0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -2.3718    1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2399   -3.0413    3.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -1.7135    2.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556   -0.9550    1.3370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5411   -0.5908    1.1345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1176    0.2758    2.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221   -0.0030    3.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6660    0.5755    4.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2870    0.3420    5.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585   -0.2695    6.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855    1.0343    5.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2314    1.8371    2.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011    0.7528    2.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9747   -0.2427    3.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0320   -0.1557    4.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8706    0.2258   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4429    0.0479   -1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2091   -1.2042   -1.0655 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4647   -0.5597   -1.8980 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743    0.2528   -2.6628 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2808    0.9629   -1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656    1.5877   -0.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   -0.6008   -3.6466 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0038    0.2205   -4.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316   -1.4185   -4.5272 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0050   -2.3108   -5.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384   -2.2048   -3.6729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6896   -2.8759   -4.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419   -1.8833    0.2892 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3613   -2.6700   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0974   -2.0198   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0833   -2.7655    0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      -0.019  -2.704   0.790  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.277  -2.372   1.099  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.746  -2.430   2.504  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.240  -3.041   3.425  0.00  0.00           O+0
HETATM    5  O   UNK     0      -2.900  -1.714   2.558  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.056  -0.955   1.337  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.541  -0.591   1.135  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.118   0.276   2.253  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.922  -0.003   3.708  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.666   0.576   4.071  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.287   0.342   5.354  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.958  -0.270   6.177  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.986   1.034   5.686  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.910   0.936   4.629  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.774   1.928   3.644  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.231   1.837   2.677  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.101   0.753   2.694  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.102   0.625   1.777  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.975  -0.243   3.654  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.032  -0.156   4.616  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.821   1.311   1.771  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.792   1.361   0.287  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.871   0.226  -0.125  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.443   0.048  -1.392  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.877   0.940  -2.535  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.539  -1.074  -1.828  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.209  -1.204  -1.065  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.354  -2.025  -1.886  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.483  -1.241  -2.716  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.465  -0.560  -1.898  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.374   0.253  -2.663  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.281   0.963  -1.651  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.466   1.588  -0.645  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.181  -0.601  -3.647  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.004   0.221  -4.475  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.232  -1.419  -4.527  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.005  -2.311  -5.344  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.238  -2.205  -3.673  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.690  -2.876  -4.538  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.442  -1.883   0.289  0.00  0.00           C+0
HETATM   41  H   UNK     0       0.361  -2.670  -0.222  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.677  -3.027   1.561  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.468  -0.031   1.446  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.137  -1.515   1.120  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.716   0.473   4.296  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.946  -1.080   3.906  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.602   0.603   6.620  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.208   2.086   5.901  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.449   2.781   3.628  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.328   2.619   1.930  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.035   1.351   1.122  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.653  -1.091   3.653  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.125  -0.953   5.352  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.327   2.052   2.375  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.800   1.214  -0.113  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.398   2.330  -0.035  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.005   1.442  -2.968  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.591   1.714  -2.243  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.357   0.341  -3.316  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.312  -0.948  -2.896  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.097  -2.020  -1.794  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.755  -0.217  -0.909  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.086  -0.521  -3.283  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.789   1.018  -3.189  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.902   1.728  -2.124  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.928   0.247  -1.133  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.756   0.930  -0.475  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.845  -1.285  -3.103  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.359  -0.380  -5.163  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.702  -0.762  -5.228  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.353  -2.915  -5.755  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.765  -2.987  -3.112  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.329  -3.317  -3.943  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.083  -2.765   0.143  0.00  0.00           H+0
CONECT    1    2   41   42                                                  
CONECT    2    3    1   40                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3                                                       
CONECT    6   40    5    7   43                                             
CONECT    7    8   44   23    6                                             
CONECT    8    7    9   21                                                  
CONECT    9    8   10   45   46                                             
CONECT   10    9   11                                                       
CONECT   11   10   13   12                                                  
CONECT   12   11                                                            
CONECT   13   11   14   47   48                                             
CONECT   14   13   20   15                                                  
CONECT   15   14   16   49                                                  
CONECT   16   15   17   50                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17   51                                                       
CONECT   19   17   20   52                                                  
CONECT   20   14   19   53                                                  
CONECT   21   22    8   54                                                  
CONECT   22   23   21   55   56                                             
CONECT   23   22    7   24                                                  
CONECT   24   25   23   26                                                  
CONECT   25   24   57   58   59                                             
CONECT   26   27   24   60   61                                             
CONECT   27   26   40   28   62                                             
CONECT   28   27   29                                                       
CONECT   29   38   30   28   63                                             
CONECT   30   31   29                                                       
CONECT   31   34   30   32   64                                             
CONECT   32   33   31   65   66                                             
CONECT   33   32   67                                                       
CONECT   34   36   31   35   68                                             
CONECT   35   34   69                                                       
CONECT   36   37   38   34   70                                             
CONECT   37   36   71                                                       
CONECT   38   39   29   36   72                                             
CONECT   39   38   73                                                       
CONECT   40   27    6    2   74                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   25                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   29                                                            
CONECT   64   31                                                            
CONECT   65   32                                                            
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                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  156    0
END

RDKit          3D

74 78  0  0  0  0  0  0  0  0999 V2000
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    0.3279    2.6195    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347    1.3505    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -1.0913    3.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253   -0.9527    5.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3268    2.0517    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8002    1.2143   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3976    2.3303   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054    1.4419   -2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5909    1.7141   -2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3569    0.3407   -3.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3123   -0.9484   -2.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0974   -2.0198   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549   -0.2169   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -0.5211   -3.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885    1.0178   -3.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    1.7282   -2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    0.2474   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564    0.9301   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454   -1.2849   -3.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594   -0.3795   -5.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   -0.7615   -5.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -2.9151   -5.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650   -2.9870   -3.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -3.3166   -3.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -2.7655    0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0
 26 27  1  0
 40 27  1  0
 38 39  1  0
 24 25  1  0
 40  6  1  0
 32 33  1  0
 29 38  1  0
  8  7  1  0
  6  5  1  0
  5  3  1  0
  3  2  1  0
 38 36  1  0
  3  4  2  0
  8  9  1  0
 27 28  1  0
 36 34  1  0
  2  1  2  3
 34 31  1  0
  7 44  1  6
 23 22  1  0
  9 10  1  0
 22 21  1  0
 10 11  1  0
 21  8  2  0
 11 13  1  0
 13 14  1  0
 31 30  1  0
 11 12  2  0
 30 29  1  0
  7 23  1  0
 20 14  1  0
 14 15  2  0
 23 24  2  0
 15 16  1  0
  7  6  1  0
 16 17  2  0
 34 35  1  0
 17 19  1  0
 19 20  2  0
 24 26  1  0
 17 18  1  0
 40  2  1  0
 31 32  1  0
 29 28  1  0
 29 63  1  6
 34 68  1  1
 35 69  1  0
 36 70  1  6
 37 71  1  0
 38 72  1  1
 39 73  1  0
 32 65  1  0
 32 66  1  0
 31 64  1  6
 33 67  1  0
  9 45  1  0
  9 46  1  0
 22 55  1  0
 22 56  1  0
 21 54  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  1
 25 57  1  0
 25 58  1  0
 25 59  1  0
 40 74  1  6
  6 43  1  1
  1 41  1  0
  1 42  1  0
 13 47  1  0
 13 48  1  0
 20 53  1  0
 15 49  1  0
 16 50  1  0
 19 52  1  0
 18 51  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₄O₁₁

Average Mass

558.5800 Da

Monoisotopic Mass

558.21011 Da

IUPAC Name

[(3aR,4S,9aR,9bR)-6-methyl-3-methylidene-2-oxo-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate

Traditional Name

[(3aR,4S,9aR,9bR)-6-methyl-3-methylidene-2-oxo-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-9-yl]methyl (4-hydroxyphenyl)acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C(=O)OC([H])([H])C1=C([H])C([H])([H])C2=C(C([H])([H])[H])C([H])([H])[C@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@@]3([H])C(=C([H])[H])C(=O)O[C@]3([H])[C@@]12[H]

InChI Identifier

InChI=1S/C29H34O11/c1-13-9-19(38-29-26(35)25(34)24(33)20(11-30)39-29)22-14(2)28(36)40-27(22)23-16(5-8-18(13)23)12-37-21(32)10-15-3-6-17(31)7-4-15/h3-7,19-20,22-27,29-31,33-35H,2,8-12H2,1H3/t19-,20-,22+,23-,24-,25+,26-,27-,29-/m0/s1

InChI Key

KUKRGJUOYPWVJA-FTYMLHITSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Crepidiastrum lanceolatum	JEOL database	Takeda, Y., et al, Phytochemistry 66, 727 (2005)
Crepidiastrum lanceolatum NAKAI	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	0.77	ALOGPS
logP	0.49	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	139.46 m³·mol⁻¹	ChemAxon
Polarizability	56.05 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

Takeda, Y., et al. (2005). Takeda, Y., et al, Phytochemistry 66, 727 (2005) . Phytochem..

Showing NP-Card for lanceocrepidiaside C (NP0031063)

MOL for NP0031063 (lanceocrepidiaside C)

3D MOL for NP0031063 (lanceocrepidiaside C)

3D SDF for NP0031063 (lanceocrepidiaside C)

3D-SDF for NP0031063 (lanceocrepidiaside C)

PDB for NP0031063 (lanceocrepidiaside C)

3D PDB for NP0031063 (lanceocrepidiaside C)

SMILES for NP0031063 (lanceocrepidiaside C)

INCHI for NP0031063 (lanceocrepidiaside C)

Structure for NP0031063 (lanceocrepidiaside C)

3D Structure for NP0031063 (lanceocrepidiaside C)