NP-MRD: Showing NP-Card for crassipin C (NP0036727)

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Record Information

Version

2.0

Created at

2021-06-20 19:49:30 UTC

Updated at

2021-06-30 00:08:31 UTC

NP-MRD ID

NP0036727

Secondary Accession Numbers

None

Natural Product Identification

Common Name

crassipin C

Provided By

JEOL Database JEOL Logo

Description

crassipin C is found in Elaphoglossum crassipes. crassipin C was first documented in 2012 (Socolsky, C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121493D          

106108  0  0  0  0            999 V2000
    0.3986    7.9668   -4.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    7.4243   -3.6205 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8316    7.4730   -2.1976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3784    6.5816   -1.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622    7.0808   -1.6517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    5.1036   -2.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140    4.4360   -2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573    5.0600   -2.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593    2.9289   -2.8601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2194    2.7168   -4.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2255    2.2583   -1.6688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3943    0.7579   -1.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8314    0.6629   -2.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5440   -1.4844   -2.0226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2458   -2.2799   -1.7772 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.1536   -4.4577   -2.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125   -2.9649   -4.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442    2.3475   -2.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    1.0819   -3.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0822    2.9796   -2.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    2.4332   -2.7650 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7591    2.3484   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    3.6654   -0.6902 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080    1.6684    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608    0.3219    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -0.3603   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565   -1.8164   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363   -2.3909   -1.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -2.5569    1.2446 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9860   -3.8599    1.2238 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4839   -3.6138    1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861    0.3477   -1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -0.2628   -2.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460   -0.3654    1.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720    0.3152    3.0149 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1169   -0.5337    3.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    0.2714    4.2435 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6597    1.1480    4.1878 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5497    0.5910    3.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077    1.2243    2.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    0.4902    1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441    2.6693    2.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    1.7175    2.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293    2.3544    1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816    4.3607   -2.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    4.8707   -1.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    7.3561   -4.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2975    8.0271   -3.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    6.4044   -3.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6861    2.4737   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1768    0.2838   -3.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8026    1.7511   -2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2613   -1.7895   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5406   -3.3194   -1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511   -1.9223   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327   -1.3187   -3.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196   -5.3051   -3.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -4.5542   -2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3530   -3.7652   -5.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5638   -2.9762   -4.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837    0.5921   -3.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5528    1.7637   -3.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8351   -2.8032    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927   -1.9213    2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2556   -4.4688    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1786   -3.0756    2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726   -3.0277    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548   -4.5663    1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538   -1.2379   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6733   -0.1461    4.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8364   -1.5725    3.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7965   -0.5695    2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6212   -0.7683    4.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    2.1729    3.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0640    0.4749    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -0.5476    2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

106108  0  0  0  0  0  0  0  0999 V2000
    0.3986    7.9668   -4.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    7.4243   -3.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316    7.4730   -2.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784    6.5816   -1.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2936    5.1036   -2.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202121493D          

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M  END
> <DATABASE_ID>
NP0036727

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(O[H])=C(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C2=C1C([H])=C([H])[C@@](O2)(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C(O[H])[C@@](C(O[H])=C(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C1=O)(C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H56O8/c1-10-14-31(43)33-36(46)29(35(45)28-20-22-41(8,50-38(28)33)21-13-17-26(5)6)24-30-37(47)34(32(44)15-11-2)40(49)42(9,39(30)48)23-19-27(7)18-12-16-25(3)4/h16-17,19-20,22,45-46,48-49H,10-15,18,21,23-24H2,1-9H3/b27-19+/t41-,42-/m1/s1

> <INCHI_KEY>
ODKLRGUOYGJPRG-LOWHTYABSA-N

> <FORMULA>
C42H56O8

> <MOLECULAR_WEIGHT>
688.902

> <EXACT_MASS>
688.397518763

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
77.23452691140898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-2-butanoyl-6-{[(2R)-8-butanoyl-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-2H-chromen-6-yl]methyl}-4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
10.023882591666666

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.562861100632284

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2122270397610726

> <JCHEM_PKA_STRONGEST_BASIC>
-4.680667682799329

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
205.86440000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-2-butanoyl-6-{[(2R)-8-butanoyl-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)chromen-6-yl]methyl}-4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106108  0  0  0  0  0  0  0  0999 V2000
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 31 32  2  0
  9 10  1  6
 33 34  1  0
  7  6  2  0
 34 35  1  0
  9 11  1  0
 26 27  1  0
 44 45  1  0
 36 37  1  0
 11 12  1  0
 39 40  1  1
 39 41  1  0
 42 96  1  0
 42 97  1  0
 43 98  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
 46102  1  0
 46103  1  0
 46104  1  0
 41 94  1  0
 41 95  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  0
 19 73  1  0
 19 74  1  0
 19 75  1  0
 20 76  1  0
 20 77  1  0
 20 78  1  0
 24 80  1  0
 24 81  1  0
 22 79  1  0
 10 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 14 65  1  0
 14 66  1  0
 14 67  1  0
  8 58  1  0
  3 56  1  0
  3 57  1  0
  2 54  1  0
  2 55  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
 48106  1  0
 47105  1  0
 33 83  1  0
 33 84  1  0
 34 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 35 89  1  0
 27 82  1  0
 37 90  1  0
 40 91  1  0
 40 92  1  0
 40 93  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.399   7.967  -4.648  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.383   7.424  -3.620  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.832   7.473  -2.198  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.378   6.582  -1.979  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.462   7.081  -1.652  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.294   5.104  -2.215  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.414   4.436  -2.563  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.657   5.060  -2.659  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.459   2.929  -2.860  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.219   2.717  -4.191  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.225   2.258  -1.669  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.394   0.758  -1.725  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.502   0.043  -2.008  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.831   0.663  -2.362  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.544  -1.484  -2.023  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.246  -2.280  -1.777  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.280  -2.225  -2.934  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.381  -3.165  -3.285  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.154  -4.458  -2.551  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.513  -2.965  -4.481  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.044   2.348  -2.998  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.002   1.082  -3.563  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.082   2.980  -2.620  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.488   2.433  -2.765  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.985   1.709  -1.528  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.759   2.348  -0.551  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.120   3.665  -0.690  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.208   1.668   0.597  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.861   0.322   0.794  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.111  -0.360  -0.181  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.757  -1.816  -0.081  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.436  -2.391  -1.127  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.789  -2.557   1.245  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.986  -3.860   1.224  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.484  -3.614   1.226  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.686   0.348  -1.331  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.950  -0.263  -2.328  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.246  -0.365   1.911  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.872   0.315   3.015  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.117  -0.534   3.332  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.927   0.271   4.244  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.660   1.148   4.188  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.550   0.591   3.339  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.808   1.224   2.408  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.282   0.490   1.669  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.944   2.669   2.014  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.332   1.718   2.723  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.029   2.354   1.591  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.982   4.361  -2.077  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.960   4.871  -1.534  0.00  0.00           O+0
HETATM   51  H   UNK     0      -0.508   7.356  -4.693  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.110   8.996  -4.410  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.854   7.965  -5.643  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.297   8.027  -3.662  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.664   6.404  -3.901  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.531   8.502  -1.964  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.604   7.223  -1.465  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.598   5.971  -2.290  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.278   1.660  -4.473  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.728   3.248  -5.016  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.252   3.082  -4.133  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.686   2.474  -0.734  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.201   2.740  -1.536  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.474   0.229  -1.489  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.579   0.405  -1.604  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.177   0.284  -3.330  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.803   1.751  -2.442  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.261  -1.790  -1.249  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.967  -1.809  -2.983  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.541  -3.319  -1.593  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.751  -1.922  -0.867  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.333  -1.319  -3.538  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.420  -5.305  -3.191  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.901  -4.554  -2.273  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.735  -4.539  -1.630  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.325  -2.011  -4.986  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.353  -3.765  -5.211  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.564  -2.976  -4.176  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.784   0.592  -3.235  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.183   3.238  -3.037  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.553   1.764  -3.633  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.349   4.179  -1.015  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.835  -2.803   1.459  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.393  -1.921   2.039  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.256  -4.469   0.353  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.242  -4.446   2.115  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.179  -3.076   2.130  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.173  -3.028   0.358  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.055  -4.566   1.203  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.954  -1.238  -2.154  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.673  -0.146   4.192  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.836  -1.573   3.543  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.797  -0.570   2.471  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.494   0.586   5.131  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.621  -0.768   4.425  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.924   2.173   3.919  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.262   1.205   5.210  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.315  -0.452   3.552  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.064   0.475   0.597  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.385  -0.548   2.001  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.246   0.985   1.823  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.796   3.172   2.476  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.065   2.755   0.930  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.041   3.220   2.298  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.928   2.228   3.475  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.367   3.368   1.400  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    3    1   54   55                                             
CONECT    3    4    2   56   57                                             
CONECT    4    5    3    6                                                  
CONECT    5    4                                                            
CONECT    6   49    4    7                                                  
CONECT    7    8    9    6                                                  
CONECT    8    7   58                                                       
CONECT    9    7   21   10   11                                             
CONECT   10    9   59   60   61                                             
CONECT   11    9   12   62   63                                             
CONECT   12   13   11   64                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   65   66   67                                             
CONECT   15   16   13   68   69                                             
CONECT   16   15   17   70   71                                             
CONECT   17   16   18   72                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   73   74   75                                             
CONECT   20   18   76   77   78                                             
CONECT   21   23    9   22                                                  
CONECT   22   21   79                                                       
CONECT   23   49   21   24                                                  
CONECT   24   25   23   80   81                                             
CONECT   25   24   26   36                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26   82                                                       
CONECT   28   26   29   48                                                  
CONECT   29   30   28   38                                                  
CONECT   30   29   36   31                                                  
CONECT   31   30   33   32                                                  
CONECT   32   31                                                            
CONECT   33   31   34   83   84                                             
CONECT   34   33   35   85   86                                             
CONECT   35   34   87   88   89                                             
CONECT   36   30   25   37                                                  
CONECT   37   36   90                                                       
CONECT   38   29   39                                                       
CONECT   39   47   38   40   41                                             
CONECT   40   39   91   92   93                                             
CONECT   41   42   39   94   95                                             
CONECT   42   41   43   96   97                                             
CONECT   43   44   42   98                                                  
CONECT   44   46   43   45                                                  
CONECT   45   44   99  100  101                                             
CONECT   46   44  102  103  104                                             
CONECT   47   48   39  105                                                  
CONECT   48   28   47  106                                                  
CONECT   49    6   23   50                                                  
CONECT   50   49                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    8                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   14                                                            
CONECT   66   14                                                            
CONECT   67   14                                                            
CONECT   68   15                                                            
CONECT   69   15                                                            
CONECT   70   16                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   19                                                            
CONECT   74   19                                                            
CONECT   75   19                                                            
CONECT   76   20                                                            
CONECT   77   20                                                            
CONECT   78   20                                                            
CONECT   79   22                                                            
CONECT   80   24                                                            
CONECT   81   24                                                            
CONECT   82   27                                                            
CONECT   83   33                                                            
CONECT   84   33                                                            
CONECT   85   34                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   35                                                            
CONECT   89   35                                                            
CONECT   90   37                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   42                                                            
CONECT   98   43                                                            
CONECT   99   45                                                            
CONECT  100   45                                                            
CONECT  101   45                                                            
CONECT  102   46                                                            
CONECT  103   46                                                            
CONECT  104   46                                                            
CONECT  105   47                                                            
CONECT  106   48                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  216    0
END

RDKit          3D

106108  0  0  0  0  0  0  0  0999 V2000
    0.3986    7.9668   -4.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    7.4243   -3.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316    7.4730   -2.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784    6.5816   -1.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622    7.0808   -1.6517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    5.1036   -2.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140    4.4360   -2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573    5.0600   -2.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593    2.9289   -2.8601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2194    2.7168   -4.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2255    2.2583   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943    0.7579   -1.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    0.0427   -2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8314    0.6629   -2.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5440   -1.4844   -2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -2.2799   -1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801   -2.2253   -2.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809   -3.1654   -3.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536   -4.4577   -2.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125   -2.9649   -4.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442    2.3475   -2.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    1.0819   -3.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0822    2.9796   -2.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    2.4332   -2.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846    1.7089   -1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591    2.3484   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    3.6654   -0.6902 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080    1.6684    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608    0.3219    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -0.3603   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565   -1.8164   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363   -2.3909   -1.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -2.5569    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -3.8599    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839   -3.6138    1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861    0.3477   -1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -0.2628   -2.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460   -0.3654    1.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720    0.3152    3.0149 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1169   -0.5337    3.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    0.2714    4.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₆O₈

Average Mass

688.9020 Da

Monoisotopic Mass

688.39752 Da

IUPAC Name

(4R)-2-butanoyl-6-{[(2R)-8-butanoyl-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-2H-chromen-6-yl]methyl}-4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one

Traditional Name

(4R)-2-butanoyl-6-{[(2R)-8-butanoyl-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)chromen-6-yl]methyl}-4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(O[H])=C(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C2=C1C([H])=C([H])[C@@](O2)(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C(O[H])[C@@](C(O[H])=C(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C1=O)(C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C42H56O8/c1-10-14-31(43)33-36(46)29(35(45)28-20-22-41(8,50-38(28)33)21-13-17-26(5)6)24-30-37(47)34(32(44)15-11-2)40(49)42(9,39(30)48)23-19-27(7)18-12-16-25(3)4/h16-17,19-20,22,45-46,48-49H,10-15,18,21,23-24H2,1-9H3/b27-19+/t41-,42-/m1/s1

InChI Key

ODKLRGUOYGJPRG-LOWHTYABSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-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
Elaphoglossum crassipes	JEOL database	Socolsky, C., et al, J. Nat. Prod. 75, 1007 (2012)

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	6.21	ALOGPS
logP	10.02	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	205.86 m³·mol⁻¹	ChemAxon
Polarizability	77.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Socolsky, C., et al. (2012). Socolsky, C., et al, J. Nat. Prod. 75, 1007 (2012). J. Nat. Prod..

Showing NP-Card for crassipin C (NP0036727)

MOL for NP0036727 (crassipin C)

3D MOL for NP0036727 (crassipin C)

3D SDF for NP0036727 (crassipin C)

3D-SDF for NP0036727 (crassipin C)

PDB for NP0036727 (crassipin C)

3D PDB for NP0036727 (crassipin C)

SMILES for NP0036727 (crassipin C)

INCHI for NP0036727 (crassipin C)

Structure for NP0036727 (crassipin C)

3D Structure for NP0036727 (crassipin C)