NP-MRD: Showing NP-Card for cornutin J (NP0030903)

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Record Information

Version

2.0

Created at

2021-06-19 22:08:07 UTC

Updated at

2021-06-29 23:59:10 UTC

NP-MRD ID

NP0030903

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cornutin J

Provided By

JEOL Database JEOL Logo

Description

Cornutin J belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. cornutin J is found in Cornutia, Cornutia grandifolia var.intermedia and Cornutia pyramidata. cornutin J was first documented in 2003 ( Jenett-Siems, K., et al.). Based on a literature review very few articles have been published on Cornutin J.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100083D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202100083D          

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    1.9921    2.0070   -0.3596 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0925    1.9642    0.8809 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5876    3.0455    1.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498    2.0093    0.5497 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.2845    1.7612    1.8759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3801    0.3486    2.4913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4789    0.3823    3.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544   -0.1221    3.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    0.4178    4.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282   -0.3563    4.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575   -1.3470    3.7522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370   -1.2055    2.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    0.9326   -0.5917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2820    1.1891    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3117   -1.0372   -4.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4663   -1.8849   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -1.8152   -2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    1.9696   -3.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    2.3975   -2.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136    3.0340   -2.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878   -0.0485   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    0.4435   -3.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    2.9858   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427    1.9011   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    1.0014    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475    2.8889    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    3.0261    2.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964    4.0497    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8779    3.4924   -0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    4.1436    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    3.8560   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095    2.1135    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467    2.4517    2.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -0.3870    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391   -0.4491    3.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850    1.2707    4.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782   -0.3382    5.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   -1.9356    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406   -0.0226   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  9  1  0  0  0  0
 30  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
 20 30  1  0  0  0  0
  7  8  1  0  0  0  0
 28 29  1  0  0  0  0
  9 11  1  0  0  0  0
 29 25  2  0  0  0  0
 30 64  1  1  0  0  0
 25 26  1  0  0  0  0
 23 24  1  0  0  0  0
 20 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 15  1  0  0  0  0
 20 21  1  6  0  0  0
 15 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 13 14  1  6  0  0  0
  9 10  1  6  0  0  0
 13 30  1  0  0  0  0
 26 27  2  0  0  0  0
  5  4  1  0  0  0  0
 25 23  1  0  0  0  0
 11 12  1  0  0  0  0
  4  2  1  0  0  0  0
 23 22  1  0  0  0  0
  2  1  1  0  0  0  0
 27 28  1  0  0  0  0
  2  3  2  0  0  0  0
 20 22  1  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
 29 63  1  0  0  0  0
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  5 34  1  6  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  6  0  0  0
  8 38  1  0  0  0  0
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 24 60  1  0  0  0  0
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 19 53  1  0  0  0  0
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  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030903

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1(O[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])[C@@](C([H])([H])[H])(C([H])([H])[C@]([H])(O[H])C3=C([H])OC([H])=C3[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O8/c1-12-7-17(26)21(4)19(20(12,3)9-15(25)14-5-6-29-10-14)16(30-13(2)24)8-18(27)22(21,28)11-23/h5-6,10,12,15-19,23,25-28H,7-9,11H2,1-4H3/t12-,15+,16-,17+,18+,19-,20+,21-,22-/m1/s1

> <INCHI_KEY>
DOMHCLIJRKCLHA-WQBSJIRRSA-N

> <FORMULA>
C22H34O8

> <MOLECULAR_WEIGHT>
426.506

> <EXACT_MASS>
426.225368055

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
43.854775451476826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4R,4aS,5S,7R,8S,8aR)-8-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3,4,5-trihydroxy-4-(hydroxymethyl)-4a,7,8-trimethyl-decahydronaphthalen-1-yl acetate

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
-0.46992263333333417

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.8384656484799

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.598578022253783

> <JCHEM_PKA_STRONGEST_BASIC>
-2.88828032927619

> <JCHEM_POLAR_SURFACE_AREA>
140.59000000000003

> <JCHEM_REFRACTIVITY>
106.75110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4R,4aS,5S,7R,8S,8aR)-8-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3,4,5-trihydroxy-4-(hydroxymethyl)-4a,7,8-trimethyl-hexahydro-1H-naphthalen-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 66  0  0  0  0  0  0  0  0999 V2000
   -5.2263    0.9715    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449    1.2054   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2853    0.9133   -1.0904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5766   -0.2318   -2.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   -0.3171   -3.2194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8700   -1.4560   -4.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233   -0.4128   -2.6972 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7590   -0.4485   -3.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -1.7926   -1.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -2.0617   -1.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    0.8907   -1.8292 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0366    2.1359   -2.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705    0.8765   -1.3296 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5920    0.9660   -2.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0925    1.9642    0.8809 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5876    3.0455    1.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498    2.0093    0.5497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8474    3.4456    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845    1.7612    1.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801    0.3486    2.4913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4789    0.3823    3.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544   -0.1221    3.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    0.4178    4.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282   -0.3563    4.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575   -1.3470    3.7522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370   -1.2055    2.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    0.9326   -0.5917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2820    1.1891    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6238   -1.1872   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947    0.5426   -3.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816   -1.3555   -4.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117   -1.0372   -4.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384   -2.6103   -2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663   -1.8849   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5136    3.0340   -2.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878   -0.0485   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    0.4435   -3.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    2.9858   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427    1.9011   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    1.0014    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475    2.8889    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    3.0261    2.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964    4.0497    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8779    3.4924   -0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3095    2.1135    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467    2.4517    2.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -0.3870    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391   -0.4491    3.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850    1.2707    4.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782   -0.3382    5.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   -1.9356    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406   -0.0226   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  9  1  0
 30  5  1  0
  5  6  1  0
  6  7  1  0
  7  9  1  0
 20 30  1  0
  7  8  1  0
 28 29  1  0
  9 11  1  0
 29 25  2  0
 30 64  1  1
 25 26  1  0
 23 24  1  0
 20 18  1  0
 18 19  1  0
 13 15  1  0
 20 21  1  6
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 15 16  1  0
 17 18  1  0
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  9 10  1  6
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 26 27  2  0
  5  4  1  0
 25 23  1  0
 11 12  1  0
  4  2  1  0
 23 22  1  0
  2  1  1  0
 27 28  1  0
  2  3  2  0
 20 22  1  0
 26 61  1  0
 27 62  1  0
 29 63  1  0
 23 59  1  6
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 22 58  1  0
 15 46  1  1
 17 48  1  0
 17 49  1  0
 18 50  1  1
  5 34  1  6
  6 35  1  0
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  7 37  1  6
  8 38  1  0
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 21 54  1  0
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 14 44  1  0
 14 45  1  0
 10 39  1  0
 12 42  1  0
  1 31  1  0
  1 32  1  0
  1 33  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      -5.226   0.972   1.141  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.445   1.205  -0.115  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.884   1.757  -1.114  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.177   0.724   0.025  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.285   0.913  -1.090  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.577  -0.232  -2.075  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.583  -0.317  -3.219  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.870  -1.456  -4.039  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.123  -0.413  -2.697  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.759  -0.449  -3.849  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.089  -1.793  -1.995  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.459  -2.062  -1.720  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.200   0.891  -1.829  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.037   2.136  -2.767  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.671   0.877  -1.330  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.592   0.966  -2.417  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.992   2.007  -0.360  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.093   1.964   0.881  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.588   3.046   1.857  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.450   2.009   0.550  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.847   3.446   0.113  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.285   1.761   1.876  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.380   0.349   2.491  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.479   0.382   3.417  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.154  -0.122   3.201  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.429   0.418   4.385  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.528  -0.356   4.669  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.658  -1.347   3.752  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.637  -1.206   2.869  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.793   0.933  -0.592  0.00  0.00           C+0
HETATM   31  H   UNK     0      -6.282   1.189   0.956  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.860   1.630   1.932  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.143  -0.076   1.443  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.512   1.868  -1.575  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.588  -0.124  -2.487  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.624  -1.187  -1.535  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.695   0.543  -3.887  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.782  -1.355  -4.372  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.312  -1.037  -4.495  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.238  -2.610  -2.646  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.466  -1.885  -1.059  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.954  -1.815  -2.525  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.502   1.970  -3.745  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.006   2.397  -2.958  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.514   3.034  -2.377  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.888  -0.049  -0.793  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.219   0.444  -3.157  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.955   2.986  -0.849  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.043   1.901  -0.054  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.302   1.001   1.353  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.648   2.889   2.089  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.056   3.026   2.809  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.496   4.050   1.431  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.878   3.492  -0.251  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.794   4.144   0.957  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.199   3.856  -0.659  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.309   2.114   1.702  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.947   2.452   2.659  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.666  -0.387   1.735  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.439  -0.449   3.921  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.085   1.271   4.954  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.278  -0.338   5.448  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.613  -1.936   2.071  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.641  -0.023  -0.078  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   30    6    4   34                                             
CONECT    6    5    7   35   36                                             
CONECT    7    6    9    8   37                                             
CONECT    8    7   38                                                       
CONECT    9   13    7   11   10                                             
CONECT   10    9   39                                                       
CONECT   11    9   12   40   41                                             
CONECT   12   11   42                                                       
CONECT   13    9   15   14   30                                             
CONECT   14   13   43   44   45                                             
CONECT   15   13   17   16   46                                             
CONECT   16   15   47                                                       
CONECT   17   15   18   48   49                                             
CONECT   18   20   19   17   50                                             
CONECT   19   18   51   52   53                                             
CONECT   20   30   18   21   22                                             
CONECT   21   20   54   55   56                                             
CONECT   22   23   20   57   58                                             
CONECT   23   24   25   22   59                                             
CONECT   24   23   60                                                       
CONECT   25   29   26   23                                                  
CONECT   26   25   27   61                                                  
CONECT   27   26   28   62                                                  
CONECT   28   29   27                                                       
CONECT   29   28   25   63                                                  
CONECT   30    5   20   64   13                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   19                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

RDKit          3D

64 66  0  0  0  0  0  0  0  0999 V2000
   -5.2263    0.9715    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449    1.2054   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8840    1.7573   -1.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773    0.7244    0.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853    0.9133   -1.0904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5766   -0.2318   -2.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   -0.3171   -3.2194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8700   -1.4560   -4.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233   -0.4128   -2.6972 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7590   -0.4485   -3.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -1.7926   -1.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -2.0617   -1.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    0.8907   -1.8292 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0366    2.1359   -2.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705    0.8765   -1.3296 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5920    0.9660   -2.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921    2.0070   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0925    1.9642    0.8809 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5876    3.0455    1.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498    2.0093    0.5497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8474    3.4456    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845    1.7612    1.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801    0.3486    2.4913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4789    0.3823    3.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544   -0.1221    3.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    0.4178    4.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282   -0.3563    4.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575   -1.3470    3.7522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370   -1.2055    2.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    0.9326   -0.5917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2820    1.1891    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8603    1.6297    1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425   -0.0758    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122    1.8679   -1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5884   -0.1238   -2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238   -1.1872   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947    0.5426   -3.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816   -1.3555   -4.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117   -1.0372   -4.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384   -2.6103   -2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663   -1.8849   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -1.8152   -2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    1.9696   -3.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    2.3975   -2.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136    3.0340   -2.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878   -0.0485   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    0.4435   -3.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    2.9858   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427    1.9011   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    1.0014    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475    2.8889    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    3.0261    2.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964    4.0497    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8779    3.4924   -0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    4.1436    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    3.8560   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095    2.1135    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467    2.4517    2.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -0.3870    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391   -0.4491    3.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850    1.2707    4.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782   -0.3382    5.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   -1.9356    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406   -0.0226   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  9  1  0
 30  5  1  0
  5  6  1  0
  6  7  1  0
  7  9  1  0
 20 30  1  0
  7  8  1  0
 28 29  1  0
  9 11  1  0
 29 25  2  0
 30 64  1  1
 25 26  1  0
 23 24  1  0
 20 18  1  0
 18 19  1  0
 13 15  1  0
 20 21  1  6
 15 17  1  0
 15 16  1  0
 17 18  1  0
 13 14  1  6
  9 10  1  6
 13 30  1  0
 26 27  2  0
  5  4  1  0
 25 23  1  0
 11 12  1  0
  4  2  1  0
 23 22  1  0
  2  1  1  0
 27 28  1  0
  2  3  2  0
 20 22  1  0
 26 61  1  0
 27 62  1  0
 29 63  1  0
 23 59  1  6
 22 57  1  0
 22 58  1  0
 15 46  1  1
 17 48  1  0
 17 49  1  0
 18 50  1  1
  5 34  1  6
  6 35  1  0
  6 36  1  0
  7 37  1  6
  8 38  1  0
 11 40  1  0
 11 41  1  0
 24 60  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 16 47  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 10 39  1  0
 12 42  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₂H₃₄O₈

Average Mass

426.5060 Da

Monoisotopic Mass

426.22537 Da

IUPAC Name

(1R,3S,4R,4aS,5S,7R,8S,8aR)-8-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3,4,5-trihydroxy-4-(hydroxymethyl)-4a,7,8-trimethyl-decahydronaphthalen-1-yl acetate

Traditional Name

(1R,3S,4R,4aS,5S,7R,8S,8aR)-8-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3,4,5-trihydroxy-4-(hydroxymethyl)-4a,7,8-trimethyl-hexahydro-1H-naphthalen-1-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1(O[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])[C@@](C([H])([H])[H])(C([H])([H])[C@]([H])(O[H])C3=C([H])OC([H])=C3[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C22H34O8/c1-12-7-17(26)21(4)19(20(12,3)9-15(25)14-5-6-29-10-14)16(30-13(2)24)8-18(27)22(21,28)11-23/h5-6,10,12,15-19,23,25-28H,7-9,11H2,1-4H3/t12-,15+,16-,17+,18+,19-,20+,21-,22-/m1/s1

InChI Key

DOMHCLIJRKCLHA-WQBSJIRRSA-N

Experimental Spectra

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

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cornutia	JEOL database	Jenett-Siems, K., et al, Phytochemistry 64, 797 (2003)
Cornutia grandifolia var.intermedia	Plant	KNApSAcK
Cornutia pyramidata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
Cyclitol or derivatives
Cyclic alcohol
Heteroaromatic compound
Furan
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Polyol
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Carbonyl group
Primary alcohol
Alcohol
Aromatic alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.88	ALOGPS
logP	-0.47	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.6	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	140.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	106.75 m³·mol⁻¹	ChemAxon
Polarizability	43.85 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

10186444

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21576533

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jenett-Siems, K., et al. (2003). Jenett-Siems, K., et al, Phytochemistry 64, 797 (2003). Phytochem..

Showing NP-Card for cornutin J (NP0030903)

MOL for NP0030903 (cornutin J)

3D MOL for NP0030903 (cornutin J)

3D SDF for NP0030903 (cornutin J)

3D-SDF for NP0030903 (cornutin J)

PDB for NP0030903 (cornutin J)

3D PDB for NP0030903 (cornutin J)

SMILES for NP0030903 (cornutin J)

INCHI for NP0030903 (cornutin J)

Structure for NP0030903 (cornutin J)

3D Structure for NP0030903 (cornutin J)