NP-MRD: Showing NP-Card for 16-Acetoxy-7-O-acetylhorminone (NP0138087)

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Record Information

Version

2.0

Created at

2022-05-31 16:46:12 UTC

Updated at

2022-05-31 16:46:12 UTC

NP-MRD ID

NP0138087

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-Acetoxy-7-O-acetylhorminone

Description

16-Acetoxy-7-O-Acetylhorminone belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on 16-Acetoxy-7-O-Acetylhorminone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218462D          

 34 36  0  0  1  0            999 V2000
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8138   -5.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2835   -4.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END

     RDKit          3D

 63 65  0  0  0  0  0  0  0  0999 V2000
    7.8610    1.4586    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3782    1.2976    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8489    1.0420    1.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247    1.4218   -0.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952    1.2723   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366   -0.1042    0.0792 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5448   -1.0527   -0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807   -0.4104    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    0.3874   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253    1.6876   -0.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    0.0077   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -1.2037    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186   -2.1519    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368   -3.3471    0.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -1.7799    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050   -2.6115    0.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464   -1.5349    0.1869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2235   -2.0635   -1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148   -2.6978    1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005   -2.6996    1.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5354   -1.9948    0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.5979    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6958   -0.3314   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8007    0.3971    1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653   -0.4063    0.6907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2356    0.9722    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0514    0.9827   -0.6318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5358    2.2871   -0.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099    3.0639   -1.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    4.4440   -1.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751    2.5698   -2.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3000    1.2435   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1449    2.4860    1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3010    0.7342    1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    1.5322   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473    2.0401    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852   -0.3015    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073   -0.5454   -1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679   -1.3931   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574   -1.8818   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144    2.4642    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969   -2.9528   -1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542   -1.3241   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -2.5012   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389   -3.6741    0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451   -2.5456    2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569   -2.2859    2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8622   -3.7664    1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9413   -2.5963    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6820   -0.0981    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0950    4.4529   -2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
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  4  2  1  0
  2  1  1  0
  2  3  2  0
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  9 11  1  0
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 29 31  2  0
 15  8  1  0
 25 17  1  0
 27 11  1  0
  6 37  1  1
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  7 40  1  0
  5 35  1  0
  5 36  1  0
  1 32  1  0
  1 33  1  0
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 10 41  1  0
 18 42  1  0
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 25 57  1  1
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 26 59  1  0
 27 60  1  6
 30 61  1  0
 30 62  1  0
 30 63  1  0
M  END


  Mrv1652305312218462D          

 34 36  0  0  1  0            999 V2000
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2835   -4.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
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  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0138087

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(C)(COC(C)=O)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@]1([H])C[C@@]2([H])OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O7/c1-12(11-30-13(2)25)17-20(27)18-15(31-14(3)26)10-16-23(4,5)8-7-9-24(16,6)19(18)22(29)21(17)28/h12,15-16,27H,7-11H2,1-6H3/t12?,15-,16+,24+/m1/s1

> <INCHI_KEY>
DPCAYMPTUWTOLE-IASILQIZSA-N

> <FORMULA>
C24H32O7

> <MOLECULAR_WEIGHT>
432.513

> <EXACT_MASS>
432.21480337

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.217229985142254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4bS,8aS,10R)-10-(acetyloxy)-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-yl]propyl acetate

> <JCHEM_LOGP>
3.02838461

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615428841762837

> <JCHEM_PKA_STRONGEST_BASIC>
-6.703827433438677

> <JCHEM_POLAR_SURFACE_AREA>
106.97

> <JCHEM_REFRACTIVITY>
114.2829

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4bS,8aS,10R)-10-(acetyloxy)-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0       0.000  -6.160   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.852 -10.277   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.862  -8.563   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      -9.336  -8.470   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      -5.335  -6.160   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    2   10   16                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   29                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    9   17                                                  
CONECT   17   16                                                            
CONECT   18   13   19   20   26                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   18   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   12   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₂O₇

Average Mass

432.5130 Da

Monoisotopic Mass

432.21480 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

269742-39-4

SMILES

[H]C(C)(COC(C)=O)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@]1([H])C[C@@]2([H])OC(C)=O

InChI Identifier

InChI=1S/C24H32O7/c1-12(11-30-13(2)25)17-20(27)18-15(31-14(3)26)10-16-23(4,5)8-7-9-24(16,6)19(18)22(29)21(17)28/h12,15-16,27H,7-11H2,1-6H3/t12?,15-,16+,24+/m1/s1

InChI Key

DPCAYMPTUWTOLE-IASILQIZSA-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 diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Abietane diterpenoid
Phenanthrene
Hydrophenanthrene
Dicarboxylic acid or derivatives
Vinylogous acid
Cyclic ketone
Ketone
Carboxylic acid ester
Enol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

68025123

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14164993

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 16-Acetoxy-7-O-acetylhorminone (NP0138087)

MOL for NP0138087 (16-Acetoxy-7-O-acetylhorminone)

3D MOL for NP0138087 (16-Acetoxy-7-O-acetylhorminone)

3D SDF for NP0138087 (16-Acetoxy-7-O-acetylhorminone)

3D-SDF for NP0138087 (16-Acetoxy-7-O-acetylhorminone)

PDB for NP0138087 (16-Acetoxy-7-O-acetylhorminone)

3D PDB for NP0138087 (16-Acetoxy-7-O-acetylhorminone)

SMILES for NP0138087 (16-Acetoxy-7-O-acetylhorminone)

INCHI for NP0138087 (16-Acetoxy-7-O-acetylhorminone)

Structure for NP0138087 (16-Acetoxy-7-O-acetylhorminone)

3D Structure for NP0138087 (16-Acetoxy-7-O-acetylhorminone)