NP-MRD: Showing NP-Card for 12-O-[(2R)-N,N-dimethyl-3-methylbutanoyl]-4-deoxyphorbol 13-acetate (NP0032249)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 23:06:05 UTC

Updated at

2021-06-30 00:01:19 UTC

NP-MRD ID

NP0032249

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-O-[(2R)-N,N-dimethyl-3-methylbutanoyl]-4-deoxyphorbol 13-acetate

Provided By

JEOL Database JEOL Logo

Description

CHEMBL525601 belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane. 12-O-[(2R)-N,N-dimethyl-3-methylbutanoyl]-4-deoxyphorbol 13-acetate is found in Croton ciliatoglandulifer. 12-O-[(2R)-N,N-dimethyl-3-methylbutanoyl]-4-deoxyphorbol 13-acetate was first documented in 2006 (Rios, M. Y., et al.). Based on a literature review very few articles have been published on CHEMBL525601.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101063D          

 80 83  0  0  0  0            999 V2000
   -4.1539   -0.6998    2.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -0.5121    1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -1.2675    0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559    0.6329    1.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.9188    0.8875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1634    0.0453    1.1220 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6714    0.6678    2.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    0.3350    3.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722   -0.4457    3.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    1.0771    4.3656 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1345    0.0555    5.2564 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0860    0.7540    6.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456   -0.9288    4.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832    2.1524    5.1408 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.2133    3.2327    4.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044    1.6818    5.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -0.2548   -0.1266 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6303   -1.4376    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611   -0.4906   -1.4243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0281   -1.6031   -1.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    0.8369   -1.7244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7960    0.9500   -2.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    0.0695   -3.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    0.4526   -5.1046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2007    0.9146   -6.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -1.3143   -4.0429 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0514   -1.3715   -3.9332 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6934   -0.4746   -4.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699   -0.4206   -6.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    0.3507   -4.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    1.2731   -5.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782    0.0700   -3.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -0.9344   -2.6232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7907    1.2602   -0.5266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3709    2.3850    0.4171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0741    3.1350    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868    3.3039    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786    0.1180    2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876   -1.6436    2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -0.7421    3.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074   -0.9292    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320    1.5661    3.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -0.5405    5.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    0.0187    6.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410    1.3854    6.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093    1.3823    5.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944   -1.5335    3.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -0.4019    3.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -1.6216    5.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902    2.9099    3.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    3.6302    3.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614    4.0692    4.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    0.8964    6.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580    2.5028    6.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650    1.3122    5.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    0.5902   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -1.5557   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283   -1.2758    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -2.3791    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153   -1.3243   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    1.6126   -1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605    1.9349   -3.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792   -0.3964   -5.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556    1.2533   -4.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143    0.3409   -6.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335   -1.7498   -5.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542   -1.9693   -3.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -2.3962   -4.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742    2.0346   -5.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373    0.7262   -5.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343    1.7863   -4.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    0.5174   -2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879   -1.8319   -2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525    1.1466   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765    2.5126   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858    3.6499    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810    3.8935   -0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614    2.8050    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741    4.1620    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    3.6783    1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0  0  0  0
 19 21  1  0  0  0  0
 10 11  1  0  0  0  0
 26 23  1  0  0  0  0
 11 12  1  0  0  0  0
 27 33  1  0  0  0  0
  4  2  1  0  0  0  0
 21 22  1  0  0  0  0
  2  3  2  0  0  0  0
 33 19  1  0  0  0  0
 35 36  1  6  0  0  0
 27 26  1  0  0  0  0
 21 61  1  6  0  0  0
 35 37  1  0  0  0  0
 19 17  1  0  0  0  0
 34 74  1  6  0  0  0
 21 34  1  0  0  0  0
 19 20  1  1  0  0  0
 34  5  1  0  0  0  0
 27 68  1  6  0  0  0
  5  6  1  0  0  0  0
 28 29  2  0  0  0  0
  6 17  1  0  0  0  0
 30 31  1  0  0  0  0
 22 23  2  0  0  0  0
  8  9  2  0  0  0  0
  5 35  1  0  0  0  0
 11 13  1  0  0  0  0
 34 35  1  0  0  0  0
 10 14  1  0  0  0  0
 33 32  1  0  0  0  0
 14 15  1  0  0  0  0
  6  7  1  0  0  0  0
 14 16  1  0  0  0  0
 32 30  2  0  0  0  0
 17 18  1  0  0  0  0
  5  4  1  1  0  0  0
 23 24  1  0  0  0  0
 30 28  1  0  0  0  0
 24 25  1  0  0  0  0
  7  8  1  0  0  0  0
  2  1  1  0  0  0  0
 28 27  1  0  0  0  0
 33 73  1  1  0  0  0
 22 62  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 32 72  1  0  0  0  0
  6 41  1  1  0  0  0
 17 56  1  6  0  0  0
 10 42  1  6  0  0  0
 11 43  1  1  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
 20 60  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
   -4.1539   -0.6998    2.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -0.5121    1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -1.2675    0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559    0.6329    1.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.9188    0.8875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1634    0.0453    1.1220 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6714    0.6678    2.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    0.3350    3.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722   -0.4457    3.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    1.0771    4.3656 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1345    0.0555    5.2564 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0860    0.7540    6.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456   -0.9288    4.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832    2.1524    5.1408 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    3.2327    4.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044    1.6818    5.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -0.2548   -0.1266 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6303   -1.4376    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611   -0.4906   -1.4243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0281   -1.6031   -1.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    0.8369   -1.7244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7960    0.9500   -2.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    0.0695   -3.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    0.4526   -5.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007    0.9146   -6.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -1.3143   -4.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -1.3715   -3.9332 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6934   -0.4746   -4.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699   -0.4206   -6.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    0.3507   -4.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    1.2731   -5.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782    0.0700   -3.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -0.9344   -2.6232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7907    1.2602   -0.5266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3709    2.3850    0.4171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0741    3.1350    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868    3.3039    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786    0.1180    2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876   -1.6436    2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -0.7421    3.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074   -0.9292    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320    1.5661    3.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -0.5405    5.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    0.0187    6.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410    1.3854    6.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093    1.3823    5.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944   -1.5335    3.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -0.4019    3.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -1.6216    5.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902    2.9099    3.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    3.6302    3.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614    4.0692    4.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    0.8964    6.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580    2.5028    6.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650    1.3122    5.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    0.5902   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -1.5557   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283   -1.2758    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -2.3791    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153   -1.3243   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    1.6126   -1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605    1.9349   -3.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792   -0.3964   -5.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556    1.2533   -4.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143    0.3409   -6.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335   -1.7498   -5.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542   -1.9693   -3.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -2.3962   -4.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742    2.0346   -5.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373    0.7262   -5.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343    1.7863   -4.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    0.5174   -2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879   -1.8319   -2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525    1.1466   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765    2.5126   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858    3.6499    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810    3.8935   -0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614    2.8050    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741    4.1620    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    3.6783    1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0
 19 21  1  0
 10 11  1  0
 26 23  1  0
 11 12  1  0
 27 33  1  0
  4  2  1  0
 21 22  1  0
  2  3  2  0
 33 19  1  0
 35 36  1  6
 27 26  1  0
 21 61  1  6
 35 37  1  0
 19 17  1  0
 34 74  1  6
 21 34  1  0
 19 20  1  1
 34  5  1  0
 27 68  1  6
  5  6  1  0
 28 29  2  0
  6 17  1  0
 30 31  1  0
 22 23  2  0
  8  9  2  0
  5 35  1  0
 11 13  1  0
 34 35  1  0
 10 14  1  0
 33 32  1  0
 14 15  1  0
  6  7  1  0
 14 16  1  0
 32 30  2  0
 17 18  1  0
  5  4  1  1
 23 24  1  0
 30 28  1  0
 24 25  1  0
  7  8  1  0
  2  1  1  0
 28 27  1  0
 33 73  1  1
 22 62  1  0
 26 66  1  0
 26 67  1  0
 32 72  1  0
  6 41  1  1
 17 56  1  6
 10 42  1  6
 11 43  1  1
 12 44  1  0
 12 45  1  0
 12 46  1  0
 36 75  1  0
 36 76  1  0
 36 77  1  0
 37 78  1  0
 37 79  1  0
 37 80  1  0
 20 60  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 15 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
M  END


  Mrv1652306202101063D          

 80 83  0  0  0  0            999 V2000
   -4.1539   -0.6998    2.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -0.5121    1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -1.2675    0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559    0.6329    1.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.9188    0.8875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1634    0.0453    1.1220 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6714    0.6678    2.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    0.3350    3.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722   -0.4457    3.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    1.0771    4.3656 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1345    0.0555    5.2564 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0860    0.7540    6.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456   -0.9288    4.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832    2.1524    5.1408 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.2133    3.2327    4.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044    1.6818    5.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -0.2548   -0.1266 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6303   -1.4376    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611   -0.4906   -1.4243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0281   -1.6031   -1.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    0.8369   -1.7244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7960    0.9500   -2.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    0.0695   -3.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    0.4526   -5.1046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2007    0.9146   -6.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -1.3143   -4.0429 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0514   -1.3715   -3.9332 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6934   -0.4746   -4.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699   -0.4206   -6.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    0.3507   -4.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    1.2731   -5.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782    0.0700   -3.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -0.9344   -2.6232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7907    1.2602   -0.5266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3709    2.3850    0.4171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0741    3.1350    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868    3.3039    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786    0.1180    2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876   -1.6436    2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -0.7421    3.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074   -0.9292    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320    1.5661    3.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -0.5405    5.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    0.0187    6.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410    1.3854    6.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093    1.3823    5.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944   -1.5335    3.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -0.4019    3.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -1.6216    5.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902    2.9099    3.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    3.6302    3.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614    4.0692    4.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    0.8964    6.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580    2.5028    6.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650    1.3122    5.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    0.5902   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -1.5557   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283   -1.2758    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -2.3791    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153   -1.3243   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    1.6126   -1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605    1.9349   -3.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792   -0.3964   -5.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556    1.2533   -4.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143    0.3409   -6.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335   -1.7498   -5.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542   -1.9693   -3.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -2.3962   -4.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742    2.0346   -5.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373    0.7262   -5.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343    1.7863   -4.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    0.5174   -2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879   -1.8319   -2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525    1.1466   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765    2.5126   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858    3.6499    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810    3.8935   -0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614    2.8050    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741    4.1620    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    3.6783    1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0  0  0  0
 19 21  1  0  0  0  0
 10 11  1  0  0  0  0
 26 23  1  0  0  0  0
 11 12  1  0  0  0  0
 27 33  1  0  0  0  0
  4  2  1  0  0  0  0
 21 22  1  0  0  0  0
  2  3  2  0  0  0  0
 33 19  1  0  0  0  0
 35 36  1  6  0  0  0
 27 26  1  0  0  0  0
 21 61  1  6  0  0  0
 35 37  1  0  0  0  0
 19 17  1  0  0  0  0
 34 74  1  6  0  0  0
 21 34  1  0  0  0  0
 19 20  1  1  0  0  0
 34  5  1  0  0  0  0
 27 68  1  6  0  0  0
  5  6  1  0  0  0  0
 28 29  2  0  0  0  0
  6 17  1  0  0  0  0
 30 31  1  0  0  0  0
 22 23  2  0  0  0  0
  8  9  2  0  0  0  0
  5 35  1  0  0  0  0
 11 13  1  0  0  0  0
 34 35  1  0  0  0  0
 10 14  1  0  0  0  0
 33 32  1  0  0  0  0
 14 15  1  0  0  0  0
  6  7  1  0  0  0  0
 14 16  1  0  0  0  0
 32 30  2  0  0  0  0
 17 18  1  0  0  0  0
  5  4  1  1  0  0  0
 23 24  1  0  0  0  0
 30 28  1  0  0  0  0
 24 25  1  0  0  0  0
  7  8  1  0  0  0  0
  2  1  1  0  0  0  0
 28 27  1  0  0  0  0
 33 73  1  1  0  0  0
 22 62  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 32 72  1  0  0  0  0
  6 41  1  1  0  0  0
 17 56  1  6  0  0  0
 10 42  1  6  0  0  0
 11 43  1  1  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
 20 60  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032249

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])[C@@]2([H])[C@@]3([H])[C@@](OC(=O)C([H])([H])[H])([C@]([H])(OC(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]2(O[H])[C@]2([H])C([H])=C(C(=O)[C@]2([H])C1([H])[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H43NO7/c1-14(2)22(30(8)9)26(34)36-25-16(4)28(35)20-10-15(3)23(33)19(20)11-18(13-31)12-21(28)24-27(6,7)29(24,25)37-17(5)32/h10,12,14,16,19-22,24-25,31,35H,11,13H2,1-9H3/t16-,19-,20-,21+,22+,24-,25-,28+,29-/m1/s1

> <INCHI_KEY>
VCEYVQJHAJGATA-ZPRGDDEXSA-N

> <FORMULA>
C29H43NO7

> <MOLECULAR_WEIGHT>
517.663

> <EXACT_MASS>
517.303952729

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
56.737286716563474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.3109018843333313

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.958277841421033

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.918196344247061

> <JCHEM_PKA_STRONGEST_BASIC>
6.725863328470953

> <JCHEM_POLAR_SURFACE_AREA>
113.37

> <JCHEM_REFRACTIVITY>
139.54370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
   -4.1539   -0.6998    2.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -0.5121    1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -1.2675    0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559    0.6329    1.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.9188    0.8875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1634    0.0453    1.1220 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6714    0.6678    2.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    0.3350    3.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722   -0.4457    3.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    1.0771    4.3656 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1345    0.0555    5.2564 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0860    0.7540    6.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456   -0.9288    4.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832    2.1524    5.1408 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    3.2327    4.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044    1.6818    5.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -0.2548   -0.1266 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6303   -1.4376    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611   -0.4906   -1.4243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0281   -1.6031   -1.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    0.8369   -1.7244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7960    0.9500   -2.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    0.0695   -3.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    0.4526   -5.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007    0.9146   -6.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -1.3143   -4.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -1.3715   -3.9332 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6934   -0.4746   -4.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699   -0.4206   -6.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    0.3507   -4.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    1.2731   -5.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782    0.0700   -3.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -0.9344   -2.6232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7907    1.2602   -0.5266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3709    2.3850    0.4171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0741    3.1350    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868    3.3039    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786    0.1180    2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876   -1.6436    2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -0.7421    3.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074   -0.9292    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320    1.5661    3.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -0.5405    5.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    0.0187    6.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410    1.3854    6.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093    1.3823    5.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944   -1.5335    3.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -0.4019    3.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -1.6216    5.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902    2.9099    3.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    3.6302    3.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614    4.0692    4.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    0.8964    6.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580    2.5028    6.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650    1.3122    5.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    0.5902   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -1.5557   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283   -1.2758    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -2.3791    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153   -1.3243   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    1.6126   -1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605    1.9349   -3.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792   -0.3964   -5.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556    1.2533   -4.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143    0.3409   -6.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335   -1.7498   -5.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542   -1.9693   -3.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -2.3962   -4.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742    2.0346   -5.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373    0.7262   -5.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343    1.7863   -4.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    0.5174   -2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879   -1.8319   -2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525    1.1466   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765    2.5126   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858    3.6499    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810    3.8935   -0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614    2.8050    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741    4.1620    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    3.6783    1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0
 19 21  1  0
 10 11  1  0
 26 23  1  0
 11 12  1  0
 27 33  1  0
  4  2  1  0
 21 22  1  0
  2  3  2  0
 33 19  1  0
 35 36  1  6
 27 26  1  0
 21 61  1  6
 35 37  1  0
 19 17  1  0
 34 74  1  6
 21 34  1  0
 19 20  1  1
 34  5  1  0
 27 68  1  6
  5  6  1  0
 28 29  2  0
  6 17  1  0
 30 31  1  0
 22 23  2  0
  8  9  2  0
  5 35  1  0
 11 13  1  0
 34 35  1  0
 10 14  1  0
 33 32  1  0
 14 15  1  0
  6  7  1  0
 14 16  1  0
 32 30  2  0
 17 18  1  0
  5  4  1  1
 23 24  1  0
 30 28  1  0
 24 25  1  0
  7  8  1  0
  2  1  1  0
 28 27  1  0
 33 73  1  1
 22 62  1  0
 26 66  1  0
 26 67  1  0
 32 72  1  0
  6 41  1  1
 17 56  1  6
 10 42  1  6
 11 43  1  1
 12 44  1  0
 12 45  1  0
 12 46  1  0
 36 75  1  0
 36 76  1  0
 36 77  1  0
 37 78  1  0
 37 79  1  0
 37 80  1  0
 20 60  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 15 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.154  -0.700   2.753  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.172  -0.512   1.640  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.037  -1.268   0.686  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.456   0.633   1.828  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.382   0.919   0.888  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.163   0.045   1.122  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.671   0.668   2.123  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.402   0.335   3.421  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.472  -0.446   3.779  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.369   1.077   4.366  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.135   0.056   5.256  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.086   0.754   6.236  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.946  -0.929   4.400  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.683   2.152   5.141  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.213   3.233   4.274  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.404   1.682   5.999  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.701  -0.255  -0.127  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.630  -1.438   0.225  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.161  -0.491  -1.424  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.028  -1.603  -1.161  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.953   0.837  -1.724  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.796   0.950  -2.980  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.052   0.070  -3.963  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.965   0.453  -5.105  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.201   0.915  -6.207  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.466  -1.314  -4.043  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.051  -1.371  -3.933  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.693  -0.475  -4.965  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.370  -0.421  -6.144  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.764   0.351  -4.382  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.597   1.273  -5.182  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.778   0.070  -3.076  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.744  -0.934  -2.623  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.791   1.260  -0.527  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.371   2.385   0.417  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.074   3.135   0.249  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.487   3.304   0.878  0.00  0.00           C+0
HETATM   38  H   UNK     0      -4.879   0.118   2.749  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.688  -1.644   2.609  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.627  -0.742   3.709  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.507  -0.929   1.492  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.132   1.566   3.742  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.420  -0.541   5.838  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.646   0.019   6.824  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.541   1.385   6.944  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.809   1.382   5.705  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.294  -1.534   3.762  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.660  -0.402   3.758  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.509  -1.622   5.035  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.590   2.910   3.604  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.034   3.630   3.668  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.161   4.069   4.875  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.072   0.896   6.684  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.758   2.503   6.634  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.265   1.312   5.432  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.375   0.590  -0.300  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.429  -1.556  -0.513  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.128  -1.276   1.187  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.075  -2.379   0.290  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.815  -1.324  -0.646  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.190   1.613  -1.873  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.260   1.935  -3.080  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.579  -0.396  -5.423  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.656   1.253  -4.818  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.414   0.341  -6.309  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.734  -1.750  -5.016  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.954  -1.969  -3.315  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.373  -2.396  -4.168  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.974   2.035  -5.662  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.137   0.726  -5.960  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.334   1.786  -4.556  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.489   0.517  -2.391  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.288  -1.832  -2.300  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.853   1.147  -0.738  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.777   2.513  -0.019  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.186   3.650   1.179  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.181   3.894  -0.535  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.461   2.805   0.898  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.574   4.162   0.203  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.278   3.678   1.886  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5   34    6   35    4                                             
CONECT    6    5   17    7   41                                             
CONECT    7    6    8                                                       
CONECT    8   10    9    7                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14   42                                             
CONECT   11   10   12   13   43                                             
CONECT   12   11   44   45   46                                             
CONECT   13   11   47   48   49                                             
CONECT   14   10   15   16                                                  
CONECT   15   14   50   51   52                                             
CONECT   16   14   53   54   55                                             
CONECT   17   19    6   18   56                                             
CONECT   18   17   57   58   59                                             
CONECT   19   21   33   17   20                                             
CONECT   20   19   60                                                       
CONECT   21   19   22   61   34                                             
CONECT   22   21   23   62                                                  
CONECT   23   26   22   24                                                  
CONECT   24   23   25   63   64                                             
CONECT   25   24   65                                                       
CONECT   26   23   27   66   67                                             
CONECT   27   33   26   68   28                                             
CONECT   28   29   30   27                                                  
CONECT   29   28                                                            
CONECT   30   31   32   28                                                  
CONECT   31   30   69   70   71                                             
CONECT   32   33   30   72                                                  
CONECT   33   27   19   32   73                                             
CONECT   34   74   21    5   35                                             
CONECT   35   36   37    5   34                                             
CONECT   36   35   75   76   77                                             
CONECT   37   35   78   79   80                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    6                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   36                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   37                                                            
CONECT   80   37                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END

RDKit          3D

80 83  0  0  0  0  0  0  0  0999 V2000
   -4.1539   -0.6998    2.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -0.5121    1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -1.2675    0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559    0.6329    1.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.9188    0.8875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1634    0.0453    1.1220 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6714    0.6678    2.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    0.3350    3.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722   -0.4457    3.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    1.0771    4.3656 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1345    0.0555    5.2564 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0860    0.7540    6.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456   -0.9288    4.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832    2.1524    5.1408 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    3.2327    4.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044    1.6818    5.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -0.2548   -0.1266 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6303   -1.4376    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611   -0.4906   -1.4243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0281   -1.6031   -1.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    0.8369   -1.7244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7960    0.9500   -2.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    0.0695   -3.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    0.4526   -5.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007    0.9146   -6.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -1.3143   -4.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -1.3715   -3.9332 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6934   -0.4746   -4.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699   -0.4206   -6.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    0.3507   -4.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    1.2731   -5.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782    0.0700   -3.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -0.9344   -2.6232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7907    1.2602   -0.5266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3709    2.3850    0.4171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0741    3.1350    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868    3.3039    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786    0.1180    2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876   -1.6436    2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -0.7421    3.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074   -0.9292    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320    1.5661    3.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -0.5405    5.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    0.0187    6.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410    1.3854    6.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093    1.3823    5.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944   -1.5335    3.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -0.4019    3.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -1.6216    5.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902    2.9099    3.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    3.6302    3.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614    4.0692    4.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    0.8964    6.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580    2.5028    6.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650    1.3122    5.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    0.5902   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -1.5557   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283   -1.2758    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -2.3791    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153   -1.3243   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    1.6126   -1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605    1.9349   -3.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792   -0.3964   -5.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556    1.2533   -4.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143    0.3409   -6.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335   -1.7498   -5.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542   -1.9693   -3.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -2.3962   -4.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742    2.0346   -5.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373    0.7262   -5.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343    1.7863   -4.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    0.5174   -2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879   -1.8319   -2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525    1.1466   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765    2.5126   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858    3.6499    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810    3.8935   -0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614    2.8050    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741    4.1620    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    3.6783    1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0
 19 21  1  0
 10 11  1  0
 26 23  1  0
 11 12  1  0
 27 33  1  0
  4  2  1  0
 21 22  1  0
  2  3  2  0
 33 19  1  0
 35 36  1  6
 27 26  1  0
 21 61  1  6
 35 37  1  0
 19 17  1  0
 34 74  1  6
 21 34  1  0
 19 20  1  1
 34  5  1  0
 27 68  1  6
  5  6  1  0
 28 29  2  0
  6 17  1  0
 30 31  1  0
 22 23  2  0
  8  9  2  0
  5 35  1  0
 11 13  1  0
 34 35  1  0
 10 14  1  0
 33 32  1  0
 14 15  1  0
  6  7  1  0
 14 16  1  0
 32 30  2  0
 17 18  1  0
  5  4  1  1
 23 24  1  0
 30 28  1  0
 24 25  1  0
  7  8  1  0
  2  1  1  0
 28 27  1  0
 33 73  1  1
 22 62  1  0
 26 66  1  0
 26 67  1  0
 32 72  1  0
  6 41  1  1
 17 56  1  6
 10 42  1  6
 11 43  1  1
 12 44  1  0
 12 45  1  0
 12 46  1  0
 36 75  1  0
 36 76  1  0
 36 77  1  0
 37 78  1  0
 37 79  1  0
 37 80  1  0
 20 60  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 15 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₃NO₇

Average Mass

517.6630 Da

Monoisotopic Mass

517.30395 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C1=C([H])[C@@]2([H])[C@@]3([H])[C@@](OC(=O)C([H])([H])[H])([C@]([H])(OC(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]2(O[H])[C@]2([H])C([H])=C(C(=O)[C@]2([H])C1([H])[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H43NO7/c1-14(2)22(30(8)9)26(34)36-25-16(4)28(35)20-10-15(3)23(33)19(20)11-18(13-31)12-21(28)24-27(6,7)29(24,25)37-17(5)32/h10,12,14,16,19-22,24-25,31,35H,11,13H2,1-9H3/t16-,19-,20-,21+,22+,24-,25-,28+,29-/m1/s1

InChI Key

VCEYVQJHAJGATA-ZPRGDDEXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Croton ciliatoglandulifer	JEOL database	Rios, M. Y., et al, J. Nat. Prod. 69, 887 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Tigliane and ingenane diterpenoids

Alternative Parents

Substituents

Tigliane diterpenoid
Alpha-amino acid ester
Valine or derivatives
Alpha-amino acid or derivatives
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Ketone
Carboxylic acid derivative
Alcohol
Organonitrogen compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
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
logP	2.62	ALOGPS
logP	2.31	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	13.92	ChemAxon
pKa (Strongest Basic)	6.73	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	113.37 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	139.54 m³·mol⁻¹	ChemAxon
Polarizability	56.74 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9701217

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11526431

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rios, M. Y., et al. (2006). Rios, M. Y., et al, J. Nat. Prod. 69, 887 (2006) . J. Nat. Prod..

Showing NP-Card for 12-O-[(2R)-N,N-dimethyl-3-methylbutanoyl]-4-deoxyphorbol 13-acetate (NP0032249)

MOL for NP0032249 (12-O-[(2R)-N,N-dimethyl-3-methylbutanoyl]-4-deoxyphorbol 13-acetate)

3D MOL for NP0032249 (12-O-[(2R)-N,N-dimethyl-3-methylbutanoyl]-4-deoxyphorbol 13-acetate)

3D SDF for NP0032249 (12-O-[(2R)-N,N-dimethyl-3-methylbutanoyl]-4-deoxyphorbol 13-acetate)

3D-SDF for NP0032249 (12-O-[(2R)-N,N-dimethyl-3-methylbutanoyl]-4-deoxyphorbol 13-acetate)

PDB for NP0032249 (12-O-[(2R)-N,N-dimethyl-3-methylbutanoyl]-4-deoxyphorbol 13-acetate)

3D PDB for NP0032249 (12-O-[(2R)-N,N-dimethyl-3-methylbutanoyl]-4-deoxyphorbol 13-acetate)

SMILES for NP0032249 (12-O-[(2R)-N,N-dimethyl-3-methylbutanoyl]-4-deoxyphorbol 13-acetate)

INCHI for NP0032249 (12-O-[(2R)-N,N-dimethyl-3-methylbutanoyl]-4-deoxyphorbol 13-acetate)

Structure for NP0032249 (12-O-[(2R)-N,N-dimethyl-3-methylbutanoyl]-4-deoxyphorbol 13-acetate)

3D Structure for NP0032249 (12-O-[(2R)-N,N-dimethyl-3-methylbutanoyl]-4-deoxyphorbol 13-acetate)