NP-MRD: Showing NP-Card for (1s,3r,5r,6as,7r,8r,10s,10as)-1,3-bis(acetyloxy)-7,8-dimethyl-5-{[(2r)-2-methylbutanoyl]oxy}-7-[(2e)-3-methylpenta-2,4-dien-1-yl]-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-10-yl benzoate (NP0148583)

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Record Information

Version

1.0

Created at

2022-09-02 04:20:58 UTC

Updated at

2022-09-02 04:20:59 UTC

NP-MRD ID

NP0148583

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,5r,6as,7r,8r,10s,10as)-1,3-bis(acetyloxy)-7,8-dimethyl-5-{[(2r)-2-methylbutanoyl]oxy}-7-[(2e)-3-methylpenta-2,4-dien-1-yl]-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-10-yl benzoate

Description

(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-7,8-dimethyl-5-{[(2R)-2-methylbutanoyl]oxy}-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[4,4a-c]furan-10-yl benzoate 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. It was first documented in 2022 (PMID: 36049892). Based on a literature review a significant number of articles have been published on (1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-7,8-dimethyl-5-{[(2R)-2-methylbutanoyl]oxy}-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[4,4a-c]furan-10-yl benzoate (PMID: 36049891) (PMID: 36049888) (PMID: 36049887) (PMID: 36049886).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022206212D          

 45 48  0  0  1  0            999 V2000
    0.8331    3.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465    3.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009    2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0506    0.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9695    0.0323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  7 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309022206212D          

 45 48  0  0  1  0            999 V2000
    0.8331    3.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465    3.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009    2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0506    0.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3641   -0.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756   -0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731   -1.1381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9695    0.0323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1025    0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7625   -0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -2.4570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3917   -3.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8604   -3.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445   -4.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412   -4.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -2.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605   -1.9022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6002   -1.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373   -2.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -3.5061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1389   -2.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299   -3.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162   -3.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259   -4.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323   -4.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850   -5.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -5.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247   -5.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720   -4.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0966   -0.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 20  1  6  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 33 43  1  0  0  0  0
 43 44  1  0  0  0  0
  7 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0148583

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)O[C@@H]1C[C@@H]2[C@@]3([C@H](OC(C)=O)O[C@H](OC(C)=O)C3=C1)[C@H](C[C@@H](C)[C@@]2(C)C\C=C(/C)C=C)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H46O9/c1-9-21(3)16-17-35(8)23(5)18-30(44-32(40)26-14-12-11-13-15-26)36-28(33(41-24(6)37)45-34(36)42-25(7)38)19-27(20-29(35)36)43-31(39)22(4)10-2/h9,11-16,19,22-23,27,29-30,33-34H,1,10,17-18,20H2,2-8H3/b21-16+/t22-,23-,27+,29+,30+,33+,34-,35-,36-/m1/s1

> <INCHI_KEY>
FLLKSIKUPUMYAK-QNZPHRCYSA-N

> <FORMULA>
C36H46O9

> <MOLECULAR_WEIGHT>
622.755

> <EXACT_MASS>
622.314183061

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
67.9601283542637

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-7,8-dimethyl-5-{[(2R)-2-methylbutanoyl]oxy}-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-10-yl benzoate

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
6.995018058

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.547786361093393

> <JCHEM_POLAR_SURFACE_AREA>
114.43

> <JCHEM_REFRACTIVITY>
167.60469999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-7,8-dimethyl-5-{[(2R)-2-methylbutanoyl]oxy}-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,8H,9H,10H-naphtho[1,8a-c]furan-10-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       1.555   6.743   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.273   5.889   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.375   4.305   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.153   3.927   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.652   3.225   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.942   1.544   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.828   1.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.146  -0.123   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.661  -0.658   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.216  -2.125   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.143   0.060   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.391   1.671   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.623  -0.661   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.039   0.135   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.015  -4.586   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.331  -5.611   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.206  -6.975   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.296  -8.143   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.357  -8.588   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.483  -4.747   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.913  -3.551   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.120  -3.582   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.215  -4.704   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.750  -4.065   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.560  -6.545   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.126  -4.823   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.802  -5.970   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.964  -5.604   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.542  -7.564   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.047  -7.889   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.519  -9.355   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.485 -10.496   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.979 -10.171   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.508  -8.705   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.180  -0.193   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   44                                             
CONECT    8    7                                                            
CONECT    9    7   10   32                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   11   20                                                       
CONECT   20   19   21   32                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   20    9   33                                             
CONECT   33   32   34   43                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   33   44                                                       
CONECT   44   43    7   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Value	Source
(1S,3R,5R,6AS,7R,8R,10S,10as)-1,3-bis(acetyloxy)-7,8-dimethyl-5-{[(2R)-2-methylbutanoyl]oxy}-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6ah,7H,8H,9H,10H-naphtho[4,4a-c]furan-10-yl benzoic acid	Generator

Chemical Formula

C₃₆H₄₆O₉

Average Mass

622.7550 Da

Monoisotopic Mass

622.31418 Da

IUPAC Name

(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-7,8-dimethyl-5-{[(2R)-2-methylbutanoyl]oxy}-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-10-yl benzoate

Traditional Name

(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-7,8-dimethyl-5-{[(2R)-2-methylbutanoyl]oxy}-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,8H,9H,10H-naphtho[1,8a-c]furan-10-yl benzoate

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)O[C@@H]1C[C@@H]2[C@@]3([C@H](OC(C)=O)O[C@H](OC(C)=O)C3=C1)[C@H](C[C@@H](C)[C@@]2(C)C\C=C(/C)C=C)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C36H46O9/c1-9-21(3)16-17-35(8)23(5)18-30(44-32(40)26-14-12-11-13-15-26)36-28(33(41-24(6)37)45-34(36)42-25(7)38)19-27(20-29(35)36)43-31(39)22(4)10-2/h9,11-16,19,22-23,27,29-30,33-34H,1,10,17-18,20H2,2-8H3/b21-16+/t22-,23-,27+,29+,30+,33+,34-,35-,36-/m1/s1

InChI Key

FLLKSIKUPUMYAK-QNZPHRCYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
Tetracarboxylic acid or derivatives
Naphthofuran
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Tetrahydrofuran
Carboxylic acid ester
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
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	4.92	ALOGPS
logP	7	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	114.43 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	167.6 m³·mol⁻¹	ChemAxon
Polarizability	67.96 Å³	ChemAxon
Number of Rings	4	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163185131

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xiang R, Li M, Gu Z, Liu H, Zeng H, Peng J: Chronic endometritis positively correlates with the aggravation of intrauterine adhesions but has limited effects on reproductive prognosis with antibiotic application. Int J Gynaecol Obstet. 2022 Sep 1. doi: 10.1002/ijgo.14434. [PubMed:36049892 ]
Li M, Yue C: Abnormal uterine artery Doppler ultrasound during gestational 21-23 weeks associated with preeclampsia. Int J Gynaecol Obstet. 2022 Sep 1. doi: 10.1002/ijgo.14435. [PubMed:36049891 ]
Meyer R, Weisz B, Eilenberg R, Tsadok MA, Uziel M, Sivan E, Mazaki-Tovi S, Tsur A: Utilizing Machine Learning to Predict Unplanned Cesarean Delivery. Int J Gynaecol Obstet. 2022 Sep 1. doi: 10.1002/ijgo.14433. [PubMed:36049888 ]
Crockett C, Lorimer C: OncoFlash - Research Updates in a Flash! (September Edition). Clin Oncol (R Coll Radiol). 2022 Sep;34(9):551-553. doi: 10.1016/j.clon.2022.07.009. [PubMed:36049887 ]
Authors unspecified: Corrigendum. Low Urin Tract Symptoms. 2022 Sep;14(5):405. doi: 10.1111/luts.12458. [PubMed:36049886 ]
LOTUS database [Link]

Showing NP-Card for (1s,3r,5r,6as,7r,8r,10s,10as)-1,3-bis(acetyloxy)-7,8-dimethyl-5-{[(2r)-2-methylbutanoyl]oxy}-7-[(2e)-3-methylpenta-2,4-dien-1-yl]-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-10-yl benzoate (NP0148583)

MOL for NP0148583 ((1s,3r,5r,6as,7r,8r,10s,10as)-1,3-bis(acetyloxy)-7,8-dimethyl-5-{[(2r)-2-methylbutanoyl]oxy}-7-[(2e)-3-methylpenta-2,4-dien-1-yl]-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-10-yl benzoate)

3D MOL for NP0148583 ((1s,3r,5r,6as,7r,8r,10s,10as)-1,3-bis(acetyloxy)-7,8-dimethyl-5-{[(2r)-2-methylbutanoyl]oxy}-7-[(2e)-3-methylpenta-2,4-dien-1-yl]-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-10-yl benzoate)

3D SDF for NP0148583 ((1s,3r,5r,6as,7r,8r,10s,10as)-1,3-bis(acetyloxy)-7,8-dimethyl-5-{[(2r)-2-methylbutanoyl]oxy}-7-[(2e)-3-methylpenta-2,4-dien-1-yl]-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-10-yl benzoate)

3D-SDF for NP0148583 ((1s,3r,5r,6as,7r,8r,10s,10as)-1,3-bis(acetyloxy)-7,8-dimethyl-5-{[(2r)-2-methylbutanoyl]oxy}-7-[(2e)-3-methylpenta-2,4-dien-1-yl]-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-10-yl benzoate)

PDB for NP0148583 ((1s,3r,5r,6as,7r,8r,10s,10as)-1,3-bis(acetyloxy)-7,8-dimethyl-5-{[(2r)-2-methylbutanoyl]oxy}-7-[(2e)-3-methylpenta-2,4-dien-1-yl]-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-10-yl benzoate)

3D PDB for NP0148583 ((1s,3r,5r,6as,7r,8r,10s,10as)-1,3-bis(acetyloxy)-7,8-dimethyl-5-{[(2r)-2-methylbutanoyl]oxy}-7-[(2e)-3-methylpenta-2,4-dien-1-yl]-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-10-yl benzoate)

SMILES for NP0148583 ((1s,3r,5r,6as,7r,8r,10s,10as)-1,3-bis(acetyloxy)-7,8-dimethyl-5-{[(2r)-2-methylbutanoyl]oxy}-7-[(2e)-3-methylpenta-2,4-dien-1-yl]-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-10-yl benzoate)

INCHI for NP0148583 ((1s,3r,5r,6as,7r,8r,10s,10as)-1,3-bis(acetyloxy)-7,8-dimethyl-5-{[(2r)-2-methylbutanoyl]oxy}-7-[(2e)-3-methylpenta-2,4-dien-1-yl]-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-10-yl benzoate)

Structure for NP0148583 ((1s,3r,5r,6as,7r,8r,10s,10as)-1,3-bis(acetyloxy)-7,8-dimethyl-5-{[(2r)-2-methylbutanoyl]oxy}-7-[(2e)-3-methylpenta-2,4-dien-1-yl]-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-10-yl benzoate)

3D Structure for NP0148583 ((1s,3r,5r,6as,7r,8r,10s,10as)-1,3-bis(acetyloxy)-7,8-dimethyl-5-{[(2r)-2-methylbutanoyl]oxy}-7-[(2e)-3-methylpenta-2,4-dien-1-yl]-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-10-yl benzoate)