NP-MRD: Showing NP-Card for (1's,2r,2's,3's,4'r,7's,8'z,10'e,12's,13's,14'r,15'r,16'r)-12',14',15',16'-tetrakis(acetyloxy)-3'-hydroxy-9'-(methoxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-2'-yl acetate (NP0327665)

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Record Information

Version

2.0

Created at

2022-09-12 10:27:23 UTC

Updated at

2022-09-12 10:27:23 UTC

NP-MRD ID

NP0327665

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1's,2r,2's,3's,4'r,7's,8'z,10'e,12's,13's,14'r,15'r,16'r)-12',14',15',16'-tetrakis(acetyloxy)-3'-hydroxy-9'-(methoxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-2'-yl acetate

Description

(1'S,2R,2'S,3'S,4'R,7'S,8'Z,12'S,13'S,14'R,15'R,16'R)-12',14',15',16'-tetrakis(acetyloxy)-3'-hydroxy-9'-(methoxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]Heptadecane]-8',10'-dien-2'-yl acetate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (1's,2r,2's,3's,4'r,7's,8'z,10'e,12's,13's,14'r,15'r,16'r)-12',14',15',16'-tetrakis(acetyloxy)-3'-hydroxy-9'-(methoxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-2'-yl acetate is found in Junceella fragilis. Based on a literature review very few articles have been published on (1'S,2R,2'S,3'S,4'R,7'S,8'Z,12'S,13'S,14'R,15'R,16'R)-12',14',15',16'-tetrakis(acetyloxy)-3'-hydroxy-9'-(methoxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]Heptadecane]-8',10'-dien-2'-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122212272D          

 46 49  0  0  1  0            999 V2000
    5.6438    1.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8261    1.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116    2.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    3.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922    3.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    2.2519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5464    1.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5234    1.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    0.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    0.9175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4553    0.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658    1.5982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9891    0.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744    1.3653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4514    0.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311   -0.7163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    1.6420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2311    2.3227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6336    2.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541    3.1474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6004    3.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4723    4.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6279   -0.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505   -0.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -1.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    0.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0848    0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041    0.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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  6 12  1  0  0  0  0
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  4 28  1  0  0  0  0
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 29 30  1  6  0  0  0
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 31 32  1  0  0  0  0
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 29 34  1  0  0  0  0
 34 35  1  6  0  0  0
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 34 39  1  0  0  0  0
 39 40  1  6  0  0  0
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 19 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 46  1  6  0  0  0
M  END

     RDKit          3D

 86 89  0  0  0  0  0  0  0  0999 V2000
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    5.5053    2.8618    1.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    2.2847    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160    1.3428    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    0.0683    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 70  1  0
 27 71  1  0
 28 72  1  0
M  END


  Mrv1652309122212272D          

 46 49  0  0  1  0            999 V2000
    5.6438    1.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8261    1.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116    2.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    3.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922    3.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    2.2519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5464    1.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5234    1.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    0.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    0.9175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4553    0.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658    1.5982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9891    0.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744    1.3653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4514    0.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311   -0.7163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    1.6420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2311    2.3227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6336    2.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541    3.1474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6004    3.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095    4.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559    4.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723    4.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455    3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489    4.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    2.2594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9424    2.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    2.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    2.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    3.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    1.5154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2295    1.4520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392    0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    0.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    0.8346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1618    0.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279   -0.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505   -0.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -1.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    0.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0848    0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041    0.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
  4 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 39 44  1  0  0  0  0
 19 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 46  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0327665

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC/C1=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@@]3(CO3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)\C=C\1

> <INCHI_IDENTIFIER>
InChI=1S/C31H40O15/c1-14-28(37)46-22-11-20(12-39-8)9-10-21(41-15(2)32)29(7)24(27(31(14,22)38)45-19(6)36)30(13-40-30)26(44-18(5)35)23(42-16(3)33)25(29)43-17(4)34/h9-11,14,21-27,38H,12-13H2,1-8H3/b10-9+,20-11-/t14-,21-,22-,23+,24+,25-,26+,27-,29+,30-,31-/m0/s1

> <INCHI_KEY>
JVIRBPVSPYFSOL-UJMAOQEGSA-N

> <FORMULA>
C31H40O15

> <MOLECULAR_WEIGHT>
652.646

> <EXACT_MASS>
652.236720588

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
63.70538636639499

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,2'S,3'S,4'R,7'S,8'Z,10'E,12'S,13'S,14'R,15'R,16'R)-12',14',15',16'-tetrakis(acetyloxy)-3'-hydroxy-9'-(methoxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecane]-8',10'-dien-2'-yl acetate

> <JCHEM_LOGP>
-0.7172571366666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.354626213546922

> <JCHEM_PKA_STRONGEST_BASIC>
-3.873730676888695

> <JCHEM_POLAR_SURFACE_AREA>
199.79

> <JCHEM_REFRACTIVITY>
151.23260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,2'S,3'S,4'R,7'S,8'Z,10'E,12'S,13'S,14'R,15'R,16'R)-12',14',15',16'-tetrakis(acetyloxy)-3'-hydroxy-9'-(methoxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecane]-8',10'-dien-2'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      10.535   3.412   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.009   3.616   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.422   5.039   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.361   6.259   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.812   5.743   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.769   4.204   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.220   3.687   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.177   2.148   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.397   1.208   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.700   1.713   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.183   0.262   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.830   2.983   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.313   1.533   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.352   2.549   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.309   1.009   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.621   0.202   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.976   0.935   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.578  -1.337   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.901   3.065   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.031   4.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.916   5.398   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.074   5.875   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.854   6.815   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.058   8.341   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.838   9.281   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.482   8.928   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.552   6.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.491   7.530   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.496   4.218   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.626   5.488   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.090   5.370   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.425   3.981   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.220   6.641   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.831   2.829   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.295   2.710   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.630   1.322   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.500   0.051   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.094   1.203   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.701   1.558   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.035   0.169   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.905  -1.101   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.441  -0.983   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.240  -2.490   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.236   1.676   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.625   1.011   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.354   0.141   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    6   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   44                                                  
CONECT   20   19   21   22   29                                             
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28                                                       
CONECT   28   27    4                                                       
CONECT   29   20   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   19   45   46                                             
CONECT   45   44   46                                                       
CONECT   46   45   44                                                       
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Value	Source
(1's,2R,2's,3's,4'r,7's,8'z,12's,13's,14'r,15'r,16'r)-12',14',15',16'-Tetrakis(acetyloxy)-3'-hydroxy-9'-(methoxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0,]heptadecane]-8',10'-dien-2'-yl acetic acid	Generator

Chemical Formula

C₃₁H₄₀O₁₅

Average Mass

652.6460 Da

Monoisotopic Mass

652.23672 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC/C1=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@@]3(CO3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)\C=C\1

InChI Identifier

InChI=1S/C31H40O15/c1-14-28(37)46-22-11-20(12-39-8)9-10-21(41-15(2)32)29(7)24(27(31(14,22)38)45-19(6)36)30(13-40-30)26(44-18(5)35)23(42-16(3)33)25(29)43-17(4)34/h9-11,14,21-27,38H,12-13H2,1-8H3/b10-9+,20-11-/t14-,21-,22-,23+,24+,25-,26+,27-,29+,30-,31-/m0/s1

InChI Key

JVIRBPVSPYFSOL-UJMAOQEGSA-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

Species Name	Source	Reference
Junceella fragilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Briarane diterpenoid
Hexacarboxylic acid or derivatives
Diterpenoid
Diterpene lactone
Gamma butyrolactone
Tetrahydrofuran
Tertiary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

162886937

PDB ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (1's,2r,2's,3's,4'r,7's,8'z,10'e,12's,13's,14'r,15'r,16'r)-12',14',15',16'-tetrakis(acetyloxy)-3'-hydroxy-9'-(methoxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-2'-yl acetate (NP0327665)

MOL for NP0327665 ((1's,2r,2's,3's,4'r,7's,8'z,10'e,12's,13's,14'r,15'r,16'r)-12',14',15',16'-tetrakis(acetyloxy)-3'-hydroxy-9'-(methoxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-2'-yl acetate)

3D MOL for NP0327665 ((1's,2r,2's,3's,4'r,7's,8'z,10'e,12's,13's,14'r,15'r,16'r)-12',14',15',16'-tetrakis(acetyloxy)-3'-hydroxy-9'-(methoxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-2'-yl acetate)

3D SDF for NP0327665 ((1's,2r,2's,3's,4'r,7's,8'z,10'e,12's,13's,14'r,15'r,16'r)-12',14',15',16'-tetrakis(acetyloxy)-3'-hydroxy-9'-(methoxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-2'-yl acetate)

3D-SDF for NP0327665 ((1's,2r,2's,3's,4'r,7's,8'z,10'e,12's,13's,14'r,15'r,16'r)-12',14',15',16'-tetrakis(acetyloxy)-3'-hydroxy-9'-(methoxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-2'-yl acetate)

PDB for NP0327665 ((1's,2r,2's,3's,4'r,7's,8'z,10'e,12's,13's,14'r,15'r,16'r)-12',14',15',16'-tetrakis(acetyloxy)-3'-hydroxy-9'-(methoxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-2'-yl acetate)

3D PDB for NP0327665 ((1's,2r,2's,3's,4'r,7's,8'z,10'e,12's,13's,14'r,15'r,16'r)-12',14',15',16'-tetrakis(acetyloxy)-3'-hydroxy-9'-(methoxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-2'-yl acetate)

SMILES for NP0327665 ((1's,2r,2's,3's,4'r,7's,8'z,10'e,12's,13's,14'r,15'r,16'r)-12',14',15',16'-tetrakis(acetyloxy)-3'-hydroxy-9'-(methoxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-2'-yl acetate)

INCHI for NP0327665 ((1's,2r,2's,3's,4'r,7's,8'z,10'e,12's,13's,14'r,15'r,16'r)-12',14',15',16'-tetrakis(acetyloxy)-3'-hydroxy-9'-(methoxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-2'-yl acetate)

Structure for NP0327665 ((1's,2r,2's,3's,4'r,7's,8'z,10'e,12's,13's,14'r,15'r,16'r)-12',14',15',16'-tetrakis(acetyloxy)-3'-hydroxy-9'-(methoxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-2'-yl acetate)

3D Structure for NP0327665 ((1's,2r,2's,3's,4'r,7's,8'z,10'e,12's,13's,14'r,15'r,16'r)-12',14',15',16'-tetrakis(acetyloxy)-3'-hydroxy-9'-(methoxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-2'-yl acetate)