NP-MRD: Showing NP-Card for croton factor f1 (NP0213573)

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Record Information

Version

2.0

Created at

2022-09-05 12:35:57 UTC

Updated at

2022-09-05 12:35:57 UTC

NP-MRD ID

NP0213573

Secondary Accession Numbers

None

Natural Product Identification

Common Name

croton factor f1

Description

16-Hydroxyphorbol 13-decanoate 12-palmitate, also known as 12-O-hexadecanoyl-16-hydroxyphorbol-13-acetate or croton factor F1, belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol. croton factor f1 is found in Croton flavens and Vernicia fordii. Based on a literature review very few articles have been published on 16-hydroxyphorbol 13-decanoate 12-palmitate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052214352D          

 47 50  0  0  1  0            999 V2000
   -8.0343  -10.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3199   -9.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6054  -10.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8909   -9.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1765  -10.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4620   -9.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475  -10.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330   -9.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186  -10.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041   -9.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896  -10.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752   -9.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393  -10.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538   -9.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683  -10.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827   -9.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827   -9.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972  -10.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117   -9.8552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8261  -10.2677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8261  -11.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406   -9.8552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4790  -10.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406   -9.0302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1856   -8.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899   -8.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5043   -8.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3201   -8.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479   -9.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899  -10.1860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8141  -10.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4131  -10.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2348  -10.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8703  -11.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0539  -12.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117  -11.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1856  -10.3696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8261   -8.6177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1117   -8.2052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2992   -8.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938   -7.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635   -6.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117   -9.0302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2867   -9.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -8.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492   -8.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867   -7.6013    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 37 36  1  1  0  0  0
 22 37  1  0  0  0  0
 30 37  1  0  0  0  0
 24 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  1  0  0  0
 39 41  1  6  0  0  0
 41 42  1  0  0  0  0
 39 43  1  0  0  0  0
 19 43  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
M  END

     RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
   12.3915    3.4243   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4080    2.7798   -1.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8558    1.3513   -2.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9198    0.6515   -3.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4935    0.5996   -2.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4215   -0.1540   -1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9934   -0.1735   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1019   -0.8219   -1.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1143    0.6139    0.2402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8523    1.3196   -1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4270   -0.0569    0.1943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3008   -1.1679   -0.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6485   -0.6153    1.6187 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0991   -0.8838    1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0563    0.0201    1.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4569   -0.4208    2.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5509   -1.8060    2.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0123    1.8663    0.5832 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.8157    2.6295   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7337    3.4467   -0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6320    1.1159   -1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  0
 14 76  1  0
 15 77  1  0
 15 78  1  0
 19 79  1  6
 20 80  1  1
 21 81  1  0
 21 82  1  0
 21 83  1  0
 23 84  1  0
 37 97  1  6
 36 96  1  0
 35 93  1  0
 35 94  1  0
 35 95  1  0
 31 92  1  0
 29 90  1  0
 29 91  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  0
 25 86  1  0
 24 85  1  1
 38 98  1  6
 40 99  1  0
 40100  1  0
 40101  1  0
 41102  1  0
 41103  1  0
 42104  1  0
 46105  1  0
 46106  1  0
 46107  1  0
M  END


  Mrv1652309052214352D          

 47 50  0  0  1  0            999 V2000
   -8.0343  -10.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3199   -9.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6054  -10.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8909   -9.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1765  -10.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4620   -9.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475  -10.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330   -9.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186  -10.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041   -9.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896  -10.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752   -9.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393  -10.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538   -9.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683  -10.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827   -9.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827   -9.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972  -10.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117   -9.8552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8261  -10.2677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8261  -11.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406   -9.8552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4790  -10.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406   -9.0302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1856   -8.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899   -8.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5043   -8.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3201   -8.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479   -9.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899  -10.1860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8141  -10.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4131  -10.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2348  -10.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8703  -11.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0539  -12.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117  -11.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1856  -10.3696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8261   -8.6177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1117   -8.2052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2992   -8.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938   -7.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635   -6.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117   -9.0302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2867   -9.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -8.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492   -8.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867   -7.6013    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 37 36  1  1  0  0  0
 22 37  1  0  0  0  0
 30 37  1  0  0  0  0
 24 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  1  0  0  0
 39 41  1  6  0  0  0
 41 42  1  0  0  0  0
 39 43  1  0  0  0  0
 19 43  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0213573

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2[C@@](C)(CO)[C@]12OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(42)46-34-26(3)37(45)29(32-35(5,24-40)38(32,34)47-27(4)41)21-28(23-39)22-36(44)30(37)20-25(2)33(36)43/h20-21,26,29-30,32,34,39-40,44-45H,6-19,22-24H2,1-5H3/t26-,29+,30-,32-,34-,35-,36-,37-,38-/m1/s1

> <INCHI_KEY>
DYHBGVHTKOPQDM-SGPTVBMASA-N

> <FORMULA>
C38H60O9

> <MOLECULAR_WEIGHT>
660.889

> <EXACT_MASS>
660.423733512

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
77.54837281137395

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,6R,10S,11R,12S,13S,14R,15R)-13-(acetyloxy)-1,6-dihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl hexadecanoate

> <JCHEM_LOGP>
5.300525411666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.899701962023673

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.568785537328125

> <JCHEM_PKA_STRONGEST_BASIC>
-2.731613805222217

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
180.29500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6R,10S,11R,12S,13S,14R,15R)-13-(acetyloxy)-1,6-dihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0     -14.997 -19.166   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.664 -18.396   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.330 -19.166   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.996 -18.396   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.663 -19.166   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.329 -18.396   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.995 -19.166   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.662 -18.396   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.328 -19.166   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.994 -18.396   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.661 -19.166   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.327 -18.396   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.007 -19.166   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.340 -18.396   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.674 -19.166   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.008 -18.396   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.008 -16.856   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.341 -19.166   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.675 -18.396   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.009 -19.166   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.009 -20.706   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.342 -18.396   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.227 -19.932   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.342 -16.856   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.546 -15.896   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.048 -16.239   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.008 -15.035   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      15.531 -15.264   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.716 -17.626   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.048 -19.014   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.586 -18.945   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.838 -20.336   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      15.372 -20.474   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.825 -21.496   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.167 -22.997   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.408 -20.890   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.546 -19.357   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.009 -16.086   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.675 -15.316   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.159 -15.049   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.202 -13.869   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.212 -12.690   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.675 -16.856   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.135 -16.856   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.365 -15.523   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.825 -15.523   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.135 -14.189   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   43                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   37                                             
CONECT   23   22                                                            
CONECT   24   22   25   38                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31   32   37                                             
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   22   30                                                  
CONECT   38   24   39   43                                                  
CONECT   39   38   40   41   43                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   39   19   38   44                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Value	Source
12-O-Hexadecanoyl-16-hydroxyphorbol-13-acetate	ChEBI
12-O-Palmitoyl-16-hydroxyphorbol 13-acetate	ChEBI
Croton factor F1	ChEBI
12-O-Hexadecanoyl-16-hydroxyphorbol-13-acetic acid	Generator
12-O-Palmitoyl-16-hydroxyphorbol 13-acetic acid	Generator
16-Hydroxyphorbol 13-decanoic acid 12-palmitic acid	Generator

Chemical Formula

C₃₈H₆₀O₉

Average Mass

660.8890 Da

Monoisotopic Mass

660.42373 Da

IUPAC Name

(1S,2S,6R,10S,11R,12S,13S,14R,15R)-13-(acetyloxy)-1,6-dihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl hexadecanoate

Traditional Name

(1S,2S,6R,10S,11R,12S,13S,14R,15R)-13-(acetyloxy)-1,6-dihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2[C@@](C)(CO)[C@]12OC(C)=O

InChI Identifier

InChI=1S/C38H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(42)46-34-26(3)37(45)29(32-35(5,24-40)38(32,34)47-27(4)41)21-28(23-39)22-36(44)30(37)20-25(2)33(36)43/h20-21,26,29-30,32,34,39-40,44-45H,6-19,22-24H2,1-5H3/t26-,29+,30-,32-,34-,35-,36-,37-,38-/m1/s1

InChI Key

DYHBGVHTKOPQDM-SGPTVBMASA-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
Croton flavens	LOTUS Database	35616633
Vernicia fordii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Phorbol esters

Alternative Parents

Substituents

Phorbol ester
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

phorbol ester (CHEBI:744 )
Tiglianes (C09153 )

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	5.3	ChemAxon
pKa (Strongest Acidic)	12.57	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	180.3 m³·mol⁻¹	ChemAxon
Polarizability	77.55 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

C00003464

Chemspider ID

296003

KEGG Compound ID

C09153

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

334044

PDB ID

Not Available

ChEBI ID

744

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for croton factor f1 (NP0213573)

MOL for NP0213573 (croton factor f1)

3D MOL for NP0213573 (croton factor f1)

3D SDF for NP0213573 (croton factor f1)

3D-SDF for NP0213573 (croton factor f1)

PDB for NP0213573 (croton factor f1)

3D PDB for NP0213573 (croton factor f1)

SMILES for NP0213573 (croton factor f1)

INCHI for NP0213573 (croton factor f1)

Structure for NP0213573 (croton factor f1)

3D Structure for NP0213573 (croton factor f1)