NP-MRD: Showing NP-Card for 2,19-diacetoxy-8-hydroxyserrulat-14-ene (NP0001551)

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Record Information

Version

2.0

Created at

2020-09-17 19:23:53 UTC

Updated at

2021-08-10 02:55:11 UTC

NP-MRD ID

NP0001551

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,19-diacetoxy-8-hydroxyserrulat-14-ene

Description

Based on a literature review very few articles have been published on [(5S,6S,8S)-6-(acetyloxy)-4-hydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309172021232D          

 63 64  0  0  1  0            999 V2000
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M  END

NP0001551
     RDKit          3D

 63 64  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309172021232D          

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    3.1599    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   -2.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -3.3000    0.0000 H   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
   -0.0824   -3.1010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335   -3.3397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998   -2.5581    0.0000 H   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
    1.5114   -4.2428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -4.5250    0.0000 H   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
    3.6828   -4.1122    0.0000 H   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
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -6.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -4.6480    0.0000 H   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
    1.3259   -5.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928   -6.1093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510   -5.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823   -0.9607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525   -1.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   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
   -2.9684   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -3.7125    0.0000 H   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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 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
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
  6 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001551

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C2=C1[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O5/c1-14(2)8-7-9-15(3)20-12-23(29-18(6)26)16(4)24-21(20)10-19(11-22(24)27)13-28-17(5)25/h8,10-11,15-16,20,23,27H,7,9,12-13H2,1-6H3/t15?,16-,20+,23+/m1/s1

> <INCHI_KEY>
AXMCHASUBUDAKX-UMEZXMSWSA-N

> <FORMULA>
C24H34O5

> <MOLECULAR_WEIGHT>
402.531

> <EXACT_MASS>
402.240624195

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
45.32252183145238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(5S,6S,8S)-6-(acetyloxy)-4-hydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate

> <ALOGPS_LOGP>
5.67

> <JCHEM_LOGP>
4.893411185666669

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.073345730884308

> <JCHEM_PKA_STRONGEST_BASIC>
-6.032320130581131

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
114.28190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(5S,6S,8S)-6-(acetyloxy)-4-hydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

NP0001551
     RDKit          3D

 63 64  0  0  0  0  0  0  0  0999 V2000
   -3.5771   -5.3091    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341   -4.3876    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798   -3.7053    1.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648   -4.2791   -1.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779   -3.4403   -1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -2.0152   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -1.6750   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928   -0.3264   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481   -0.0073   -0.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085    0.6314   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963    0.2603   -0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964   -1.0402   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    1.2980   -0.8604 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1329    1.5807    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811    2.6956    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282    0.3655    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9711   -0.1464    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356   -1.3325    1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286   -2.5140    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099   -3.6509    1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -2.8157   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    2.6097   -1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315    3.0702   -0.8605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8561    3.8621    0.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    5.1955    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    5.9347    1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659    5.7881   -0.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217    2.0328   -0.4822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3883    2.2680   -1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706   -5.1769    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668   -5.1497   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -6.3836    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -3.6135   -2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -3.7715   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443   -2.4028   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7655   -0.6904   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870   -1.4386   -1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210    0.9543   -1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    1.9428    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775    3.6475    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877    2.7836   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695    2.3959    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738   -0.4395    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    0.6348    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377    0.6882    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360   -0.3743   -0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8322   -1.2573    2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757   -3.2536    2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129   -4.3905    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1889   -4.0905    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020   -3.2377   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349   -1.9345   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032   -3.6170   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046    2.4180   -2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307    3.3714   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025    3.7828   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580    6.6194    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213    5.3030    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986    6.5873    1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411    2.1153    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3089    3.2485   -1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4953    1.5224   -2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052    2.2590   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 28  1  0
 28 29  1  0
 12  6  1  0
 28 10  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  9 36  1  0
 12 37  1  0
 13 38  1  6
 14 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  6
 26 57  1  0
 26 58  1  0
 26 59  1  0
 28 60  1  1
 29 61  1  0
 29 62  1  0
 29 63  1  0
M  END

HEADER    PROTEIN                                 17-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-SEP-20         0                                  
HETATM    1  H   UNK     0       1.334   2.310   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      -2.667  -0.000   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       0.000  -4.620   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       3.194   2.987   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       2.141   2.987   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
HETATM   19  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       7.438   0.976   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       8.002   3.080   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       5.898   3.644   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0       4.268  -3.827   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.181  -3.300   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0       2.667  -6.160   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0      -0.154  -5.789   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.564  -6.724   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.732  -6.878   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0       5.289  -6.234   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.413  -4.775   0.000  0.00  0.00           H+0
HETATM   40  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   41  H   UNK     0       2.821  -7.920   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.734  -8.447   0.000  0.00  0.00           H+0
HETATM   43  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0       6.875  -7.676   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   47  H   UNK     0       5.898 -11.344   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.002 -10.780   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.438  -8.676   0.000  0.00  0.00           H+0
HETATM   50  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   51  H   UNK     0       2.475  -9.803   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.347 -11.404   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.135 -11.052   0.000  0.00  0.00           H+0
HETATM   54  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   55  H   UNK     0      -3.514  -1.793   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.205  -2.990   0.000  0.00  0.00           H+0
HETATM   57  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   61  H   UNK     0      -5.541  -6.930   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.001  -8.470   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.461  -6.930   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   54                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   29                                                  
CONECT   10    9    3   11                                                  
CONECT   11   10   12   13   17                                             
CONECT   12   11                                                            
CONECT   13   11   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   11   18   19   26                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   17   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26    9   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32   33   37                                             
CONECT   32   31                                                            
CONECT   33   31   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   31   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46                                                            
CONECT   50   45   51   52   53                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   50                                                            
CONECT   54    6   55   56   57                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   54   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62   63                                             
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   60                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  128    0
END

COMPND    NP0001551
HETATM    1  C1  UNL     1      -3.577  -5.309   0.363  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.434  -4.388   0.157  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.980  -3.705   1.105  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.865  -4.279  -1.090  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.778  -3.440  -1.411  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.106  -2.015  -1.165  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.419  -1.675  -0.962  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.693  -0.326  -0.731  1.00  0.00           C  
HETATM    9  O3  UNL     1      -4.048  -0.007  -0.523  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.708   0.631  -0.706  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.396   0.260  -0.911  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.096  -1.040  -1.138  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.650   1.298  -0.860  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.133   1.581   0.554  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.181   2.696   0.528  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.728   0.366   1.235  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.971  -0.146   0.525  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.536  -1.333   1.189  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.729  -2.514   0.622  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.310  -3.651   1.396  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.403  -2.816  -0.802  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.165   2.610  -1.425  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.131   3.070  -0.861  1.00  0.00           C  
HETATM   24  O4  UNL     1      -0.856   3.862   0.285  1.00  0.00           O  
HETATM   25  C21 UNL     1      -1.138   5.196   0.376  1.00  0.00           C  
HETATM   26  C22 UNL     1      -0.810   5.935   1.619  1.00  0.00           C  
HETATM   27  O5  UNL     1      -1.666   5.788  -0.578  1.00  0.00           O  
HETATM   28  C23 UNL     1      -2.122   2.033  -0.482  1.00  0.00           C  
HETATM   29  C24 UNL     1      -3.388   2.268  -1.318  1.00  0.00           C  
HETATM   30  H1  UNL     1      -4.071  -5.177   1.334  1.00  0.00           H  
HETATM   31  H2  UNL     1      -4.367  -5.150  -0.417  1.00  0.00           H  
HETATM   32  H3  UNL     1      -3.259  -6.384   0.288  1.00  0.00           H  
HETATM   33  H4  UNL     1      -0.525  -3.613  -2.480  1.00  0.00           H  
HETATM   34  H5  UNL     1       0.078  -3.772  -0.778  1.00  0.00           H  
HETATM   35  H6  UNL     1      -3.244  -2.403  -0.977  1.00  0.00           H  
HETATM   36  H7  UNL     1      -4.765  -0.690  -0.540  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.887  -1.439  -1.322  1.00  0.00           H  
HETATM   38  H9  UNL     1       1.521   0.954  -1.446  1.00  0.00           H  
HETATM   39  H10 UNL     1       0.290   1.943   1.139  1.00  0.00           H  
HETATM   40  H11 UNL     1       1.778   3.648   0.924  1.00  0.00           H  
HETATM   41  H12 UNL     1       2.688   2.784  -0.440  1.00  0.00           H  
HETATM   42  H13 UNL     1       2.970   2.396   1.256  1.00  0.00           H  
HETATM   43  H14 UNL     1       0.974  -0.439   1.331  1.00  0.00           H  
HETATM   44  H15 UNL     1       2.038   0.635   2.264  1.00  0.00           H  
HETATM   45  H16 UNL     1       3.738   0.688   0.460  1.00  0.00           H  
HETATM   46  H17 UNL     1       2.736  -0.374  -0.517  1.00  0.00           H  
HETATM   47  H18 UNL     1       3.832  -1.257   2.253  1.00  0.00           H  
HETATM   48  H19 UNL     1       4.676  -3.254   2.365  1.00  0.00           H  
HETATM   49  H20 UNL     1       3.513  -4.390   1.622  1.00  0.00           H  
HETATM   50  H21 UNL     1       5.189  -4.090   0.887  1.00  0.00           H  
HETATM   51  H22 UNL     1       2.402  -3.238  -0.925  1.00  0.00           H  
HETATM   52  H23 UNL     1       3.635  -1.934  -1.411  1.00  0.00           H  
HETATM   53  H24 UNL     1       4.103  -3.617  -1.192  1.00  0.00           H  
HETATM   54  H25 UNL     1      -0.005   2.418  -2.517  1.00  0.00           H  
HETATM   55  H26 UNL     1       0.931   3.371  -1.265  1.00  0.00           H  
HETATM   56  H27 UNL     1      -1.602   3.783  -1.600  1.00  0.00           H  
HETATM   57  H28 UNL     1      -1.658   6.619   1.909  1.00  0.00           H  
HETATM   58  H29 UNL     1      -0.621   5.303   2.488  1.00  0.00           H  
HETATM   59  H30 UNL     1       0.099   6.587   1.473  1.00  0.00           H  
HETATM   60  H31 UNL     1      -2.441   2.115   0.574  1.00  0.00           H  
HETATM   61  H32 UNL     1      -3.309   3.249  -1.855  1.00  0.00           H  
HETATM   62  H33 UNL     1      -3.495   1.522  -2.125  1.00  0.00           H  
HETATM   63  H34 UNL     1      -4.305   2.259  -0.714  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   33   34
CONECT    6    7    7   12
CONECT    7    8   35
CONECT    8    9   10   10
CONECT    9   36
CONECT   10   11   28
CONECT   11   12   12   13
CONECT   12   37
CONECT   13   14   22   38
CONECT   14   15   16   39
CONECT   15   40   41   42
CONECT   16   17   43   44
CONECT   17   18   45   46
CONECT   18   19   19   47
CONECT   19   20   21
CONECT   20   48   49   50
CONECT   21   51   52   53
CONECT   22   23   54   55
CONECT   23   24   28   56
CONECT   24   25
CONECT   25   26   27   27
CONECT   26   57   58   59
CONECT   28   29   60
CONECT   29   61   62   63
END

NP0001551
     RDKit          3D

63 64  0  0  0  0  0  0  0  0999 V2000
   -3.5771   -5.3091    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341   -4.3876    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798   -3.7053    1.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648   -4.2791   -1.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779   -3.4403   -1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -2.0152   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -1.6750   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928   -0.3264   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481   -0.0073   -0.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085    0.6314   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963    0.2603   -0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964   -1.0402   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    1.2980   -0.8604 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1329    1.5807    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811    2.6956    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282    0.3655    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9711   -0.1464    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356   -1.3325    1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286   -2.5140    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099   -3.6509    1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -2.8157   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    2.6097   -1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315    3.0702   -0.8605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8561    3.8621    0.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    5.1955    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    5.9347    1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659    5.7881   -0.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217    2.0328   -0.4822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3883    2.2680   -1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706   -5.1769    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668   -5.1497   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -6.3836    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -3.6135   -2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -3.7715   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443   -2.4028   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7655   -0.6904   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870   -1.4386   -1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210    0.9543   -1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    1.9428    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775    3.6475    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877    2.7836   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695    2.3959    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738   -0.4395    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    0.6348    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377    0.6882    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360   -0.3743   -0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8322   -1.2573    2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757   -3.2536    2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129   -4.3905    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1889   -4.0905    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020   -3.2377   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349   -1.9345   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032   -3.6170   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046    2.4180   -2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307    3.3714   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025    3.7828   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580    6.6194    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213    5.3030    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986    6.5873    1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411    2.1153    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3089    3.2485   -1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4953    1.5224   -2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052    2.2590   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 13 22  1  0
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M  END

View in JSmol

Synonyms

Value	Source
[(5S,6S,8S)-6-(Acetyloxy)-4-hydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetic acid	Generator

Chemical Formula

C₂₄H₃₄O₅

Average Mass

402.5310 Da

Monoisotopic Mass

402.24062 Da

IUPAC Name

[(5S,6S,8S)-6-(acetyloxy)-4-hydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate

Traditional Name

[(5S,6S,8S)-6-(acetyloxy)-4-hydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C([H])C2=C1[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C24H34O5/c1-14(2)8-7-9-15(3)20-12-23(29-18(6)26)16(4)24-21(20)10-19(11-22(24)27)13-28-17(5)25/h8,10-11,15-16,20,23,27H,7,9,12-13H2,1-6H3/t15?,16-,20+,23+/m1/s1

InChI Key

AXMCHASUBUDAKX-UMEZXMSWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600Mz MHz, Methanol, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600Mz MHz, Methanol, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600Mz, Methanol, simulated)	rgf8b@missouri.edu	Not Available	Not Available	2020-09-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600Mz, Methanol, simulated)	rgf8b@missouri.edu	Not Available	Not Available	2020-09-17	View Spectrum

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.67	ALOGPS
logP	4.89	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	9.07	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	114.28 m³·mol⁻¹	ChemAxon
Polarizability	45.32 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2,19-diacetoxy-8-hydroxyserrulat-14-ene (NP0001551)

MOL for NP0001551 (2,19-diacetoxy-8-hydroxyserrulat-14-ene)

3D MOL for NP0001551 (2,19-diacetoxy-8-hydroxyserrulat-14-ene)

3D SDF for NP0001551 (2,19-diacetoxy-8-hydroxyserrulat-14-ene)

3D-SDF for NP0001551 (2,19-diacetoxy-8-hydroxyserrulat-14-ene)

PDB for NP0001551 (2,19-diacetoxy-8-hydroxyserrulat-14-ene)

3D PDB for NP0001551 (2,19-diacetoxy-8-hydroxyserrulat-14-ene)

SMILES for NP0001551 (2,19-diacetoxy-8-hydroxyserrulat-14-ene)

INCHI for NP0001551 (2,19-diacetoxy-8-hydroxyserrulat-14-ene)

Structure for NP0001551 (2,19-diacetoxy-8-hydroxyserrulat-14-ene)

3D Structure for NP0001551 (2,19-diacetoxy-8-hydroxyserrulat-14-ene)